test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,036,252 ns/iter (+/- 15,253)
test cache_move_particles           ... bench:     348,023 ns/iter (+/- 4,133)
test energy                         ... bench:   1,130,072 ns/iter (+/- 19,869)
test forces                         ... bench:   1,379,983 ns/iter (+/- 24,370)
test virial                         ... bench:   1,447,159 ns/iter (+/- 12,925)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,483,281 ns/iter (+/- 113,943)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,221,064 ns/iter (+/- 106,946)
test cache_move_particles_ewald           ... bench:     892,411 ns/iter (+/- 17,871)
test cache_move_particles_wolf            ... bench:     474,833 ns/iter (+/- 14,871)
test energy_ewald                         ... bench:   1,565,982 ns/iter (+/- 2,078)
test energy_wolf                          ... bench:     741,909 ns/iter (+/- 2,595)
test forces_ewald                         ... bench:  23,232,572 ns/iter (+/- 187,787)
test forces_wolf                          ... bench:   1,001,162 ns/iter (+/- 2,390)
test virial_ewald                         ... bench:  69,409,247 ns/iter (+/- 213,219)
test virial_wolf                          ... bench:     993,501 ns/iter (+/- 24,657)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

83ba3acc Remove redundant multiplications

running 4 tests
test cache_move_particle ... bench:     244,531 ns/iter (+/- 6,713)
test energy              ... bench:   1,842,362 ns/iter (+/- 13,625)
test forces              ... bench:   2,368,484 ns/iter (+/- 17,725)
test virial              ... bench:   2,719,077 ns/iter (+/- 10,672)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     433,909 ns/iter (+/- 2,702)
test cache_move_particle_wolf  ... bench:     106,736 ns/iter (+/- 1,598)
test energy_ewald              ... bench:     904,001 ns/iter (+/- 5,130)
test energy_wolf               ... bench:     493,394 ns/iter (+/- 875)
test forces_ewald              ... bench:  16,647,966 ns/iter (+/- 32,688)
test forces_wolf               ... bench:     674,316 ns/iter (+/- 1,291)
test virial_ewald              ... bench:  48,274,065 ns/iter (+/- 156,687)
test virial_wolf               ... bench:     666,509 ns/iter (+/- 3,318)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,042,090 ns/iter (+/- 24,869)
test cache_move_particles           ... bench:     348,542 ns/iter (+/- 3,903)
test energy                         ... bench:   1,122,796 ns/iter (+/- 5,212)
test forces                         ... bench:   1,366,703 ns/iter (+/- 4,170)
test virial                         ... bench:   1,443,558 ns/iter (+/- 4,270)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,395,317 ns/iter (+/- 35,996)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,153,045 ns/iter (+/- 52,334)
test cache_move_particles_ewald           ... bench:     880,361 ns/iter (+/- 19,339)
test cache_move_particles_wolf            ... bench:     476,878 ns/iter (+/- 12,544)
test energy_ewald                         ... bench:   1,563,072 ns/iter (+/- 6,342)
test energy_wolf                          ... bench:     752,620 ns/iter (+/- 39,098)
test forces_ewald                         ... bench:  23,331,861 ns/iter (+/- 43,888)
test forces_wolf                          ... bench:   1,031,135 ns/iter (+/- 33,246)
test virial_ewald                         ... bench:  69,394,445 ns/iter (+/- 575,857)
test virial_wolf                          ... bench:     997,522 ns/iter (+/- 35,505)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

Comparison benchmarks
(comparisons with 83ba3acc)
a1531553 First draft for PR commenting

 name                                  bench_5 ns/iter  bench_0 ns/iter  diff ns/iter  diff %
 cache_move_all_rigid_molecules        1,042,090        1,048,530               6,440   0.62%
 cache_move_all_rigid_molecules_ewald  8,395,317        8,425,585              30,268   0.36%
 cache_move_all_rigid_molecules_wolf   8,153,045        8,172,799              19,754   0.24%
 cache_move_particle                   244,531          250,061                 5,530   2.26%
 cache_move_particle_ewald             433,909          433,071                  -838  -0.19%
 cache_move_particle_wolf              106,736          106,596                  -140  -0.13%
 cache_move_particles                  348,542          331,019               -17,523  -5.03%
 cache_move_particles_ewald            880,361          889,139                 8,778   1.00%
 cache_move_particles_wolf             476,878          476,395                  -483  -0.10%
 energy                                1,842,362        1,853,996              11,634   0.63%
 energy                                1,122,796        1,132,106               9,310   0.83%
 energy_ewald                          904,001          894,287                -9,714  -1.07%
 energy_ewald                          1,563,072        1,586,668              23,596   1.51%
 energy_wolf                           493,394          493,394                     0   0.00%
 energy_wolf                           752,620          747,542                -5,078  -0.67%
 forces                                2,368,484        2,328,004             -40,480  -1.71%
 forces                                1,366,703        1,375,811               9,108   0.67%
 forces_ewald                          16,647,966       15,791,610           -856,356  -5.14%
 forces_ewald                          23,331,861       24,525,295          1,193,434   5.12%
 forces_wolf                           674,316          668,212                -6,104  -0.91%
 forces_wolf                           1,031,135        1,002,271             -28,864  -2.80%
 virial                                2,719,077        2,725,305               6,228   0.23%
 virial                                1,443,558        1,448,627               5,069   0.35%
 virial_ewald                          48,274,065       48,030,315           -243,750  -0.50%
 virial_ewald                          69,394,445       69,354,038            -40,407  -0.06%
 virial_wolf                           666,509          665,082                -1,427  -0.21%
 virial_wolf                           997,522          994,177                -3,345  -0.34%

92cfc387 Test commit.

 name                                  bench_5 ns/iter  bench_1 ns/iter  diff ns/iter  diff %
 cache_move_all_rigid_molecules        1,042,090        1,043,021                 931   0.09%
 cache_move_all_rigid_molecules_ewald  8,395,317        8,599,878             204,561   2.44%
 cache_move_all_rigid_molecules_wolf   8,153,045        8,097,878             -55,167  -0.68%
 cache_move_particle                   244,531          244,517                   -14  -0.01%
 cache_move_particle_ewald             433,909          442,705                 8,796   2.03%
 cache_move_particle_wolf              106,736          108,333                 1,597   1.50%
 cache_move_particles                  348,542          332,675               -15,867  -4.55%
 cache_move_particles_ewald            880,361          886,997                 6,636   0.75%
 cache_move_particles_wolf             476,878          476,695                  -183  -0.04%
 energy                                1,842,362        1,840,274              -2,088  -0.11%
 energy                                1,122,796        1,126,298               3,502   0.31%
 energy_ewald                          904,001          893,120               -10,881  -1.20%
 energy_ewald                          1,563,072        1,567,028               3,956   0.25%
 energy_wolf                           493,394          493,117                  -277  -0.06%
 energy_wolf                           752,620          744,542                -8,078  -1.07%
 forces                                2,368,484        2,394,421              25,937   1.10%
 forces                                1,366,703        1,369,907               3,204   0.23%
 forces_ewald                          16,647,966       16,022,579           -625,387  -3.76%
 forces_ewald                          23,331,861       23,503,739            171,878   0.74%
 forces_wolf                           674,316          670,267                -4,049  -0.60%
 forces_wolf                           1,031,135        1,003,981             -27,154  -2.63%
 virial                                2,719,077        2,767,313              48,236   1.77%
 virial                                1,443,558        1,447,011               3,453   0.24%
 virial_ewald                          48,274,065       48,166,660           -107,405  -0.22%
 virial_ewald                          69,394,445       70,429,547          1,035,102   1.49%
 virial_wolf                           666,509          667,314                   805   0.12%
 virial_wolf                           997,522          1,002,255               4,733   0.47%

fd0a9efa Uniformize memory access

 name                                  bench_5 ns/iter  bench_2 ns/iter  diff ns/iter  diff %
 cache_move_all_rigid_molecules        1,042,090        1,042,418                 328   0.03%
 cache_move_all_rigid_molecules_ewald  8,395,317        8,523,797             128,480   1.53%
 cache_move_all_rigid_molecules_wolf   8,153,045        8,337,113             184,068   2.26%
 cache_move_particle                   244,531          244,524                    -7  -0.00%
 cache_move_particle_ewald             433,909          439,680                 5,771   1.33%
 cache_move_particle_wolf              106,736          107,782                 1,046   0.98%
 cache_move_particles                  348,542          330,423               -18,119  -5.20%
 cache_move_particles_ewald            880,361          883,759                 3,398   0.39%
 cache_move_particles_wolf             476,878          477,874                   996   0.21%
 energy                                1,842,362        1,841,234              -1,128  -0.06%
 energy                                1,122,796        1,131,941               9,145   0.81%
 energy_ewald                          904,001          897,173                -6,828  -0.76%
 energy_ewald                          1,563,072        1,571,378               8,306   0.53%
 energy_wolf                           493,394          493,077                  -317  -0.06%
 energy_wolf                           752,620          748,349                -4,271  -0.57%
 forces                                2,368,484        2,329,597             -38,887  -1.64%
 forces                                1,366,703        1,376,771              10,068   0.74%
 forces_ewald                          16,647,966       15,957,128           -690,838  -4.15%
 forces_ewald                          23,331,861       23,455,252            123,391   0.53%
 forces_wolf                           674,316          672,342                -1,974  -0.29%
 forces_wolf                           1,031,135        1,008,310             -22,825  -2.21%
 virial                                2,719,077        2,714,568              -4,509  -0.17%
 virial                                1,443,558        1,455,754              12,196   0.84%
 virial_ewald                          48,274,065       48,963,194            689,129   1.43%
 virial_ewald                          69,394,445       69,773,377            378,932   0.55%
 virial_wolf                           666,509          664,922                -1,587  -0.24%
 virial_wolf                           997,522          992,209                -5,313  -0.53%

6da0482f Move the computation of fourier_i one up in the loop

 name                                  bench_5 ns/iter  bench_3 ns/iter  diff ns/iter  diff %
 cache_move_all_rigid_molecules        1,042,090        1,031,929             -10,161  -0.98%
 cache_move_all_rigid_molecules_ewald  8,395,317        8,441,298              45,981   0.55%
 cache_move_all_rigid_molecules_wolf   8,153,045        8,169,224              16,179   0.20%
 cache_move_particle                   244,531          244,353                  -178  -0.07%
 cache_move_particle_ewald             433,909          433,704                  -205  -0.05%
 cache_move_particle_wolf              106,736          106,417                  -319  -0.30%
 cache_move_particles                  348,542          349,375                   833   0.24%
 cache_move_particles_ewald            880,361          877,258                -3,103  -0.35%
 cache_move_particles_wolf             476,878          476,251                  -627  -0.13%
 energy                                1,842,362        1,847,363               5,001   0.27%
 energy                                1,122,796        1,116,679              -6,117  -0.54%
 energy_ewald                          904,001          891,464               -12,537  -1.39%
 energy_ewald                          1,563,072        1,563,660                 588   0.04%
 energy_wolf                           493,394          494,705                 1,311   0.27%
 energy_wolf                           752,620          742,828                -9,792  -1.30%
 forces                                2,368,484        2,334,375             -34,109  -1.44%
 forces                                1,366,703        1,368,274               1,571   0.11%
 forces_ewald                          16,647,966       18,738,433          2,090,467  12.56%
 forces_ewald                          23,331,861       27,256,912          3,925,051  16.82%
 forces_wolf                           674,316          669,284                -5,032  -0.75%
 forces_wolf                           1,031,135        1,001,423             -29,712  -2.88%
 virial                                2,719,077        2,719,358                 281   0.01%
 virial                                1,443,558        1,448,224               4,666   0.32%
 virial_ewald                          48,274,065       48,592,593            318,528   0.66%
 virial_ewald                          69,394,445       70,325,718            931,273   1.34%
 virial_wolf                           666,509          663,424                -3,085  -0.46%
 virial_wolf                           997,522          991,557                -5,965  -0.60%

d241f590 Remove useless computation of real part of phase in Ewald::kspace_force_factor

 name                                  bench_5 ns/iter  bench_4 ns/iter  diff ns/iter  diff %
 cache_move_all_rigid_molecules        1,042,090        1,036,252              -5,838  -0.56%
 cache_move_all_rigid_molecules_ewald  8,395,317        8,483,281              87,964   1.05%
 cache_move_all_rigid_molecules_wolf   8,153,045        8,221,064              68,019   0.83%
 cache_move_particle                   244,531          243,684                  -847  -0.35%
 cache_move_particle_ewald             433,909          436,409                 2,500   0.58%
 cache_move_particle_wolf              106,736          106,576                  -160  -0.15%
 cache_move_particles                  348,542          348,023                  -519  -0.15%
 cache_move_particles_ewald            880,361          892,411                12,050   1.37%
 cache_move_particles_wolf             476,878          474,833                -2,045  -0.43%
 energy                                1,842,362        1,840,910              -1,452  -0.08%
 energy                                1,122,796        1,130,072               7,276   0.65%
 energy_ewald                          904,001          892,286               -11,715  -1.30%
 energy_ewald                          1,563,072        1,565,982               2,910   0.19%
 energy_wolf                           493,394          492,739                  -655  -0.13%
 energy_wolf                           752,620          741,909               -10,711  -1.42%
 forces                                2,368,484        2,324,041             -44,443  -1.88%
 forces                                1,366,703        1,379,983              13,280   0.97%
 forces_ewald                          16,647,966       15,883,862           -764,104  -4.59%
 forces_ewald                          23,331,861       23,232,572            -99,289  -0.43%
 forces_wolf                           674,316          670,022                -4,294  -0.64%
 forces_wolf                           1,031,135        1,001,162             -29,973  -2.91%
 virial                                2,719,077        2,712,896              -6,181  -0.23%
 virial                                1,443,558        1,447,159               3,601   0.25%
 virial_ewald                          48,274,065       48,001,485           -272,580  -0.56%
 virial_ewald                          69,394,445       69,409,247             14,802   0.02%
 virial_wolf                           666,509          664,829                -1,680  -0.25%
 virial_wolf                           997,522          993,501                -4,021  -0.40%

Individual benchmarks
a1531553 First draft for PR commenting

running 4 tests
test cache_move_particle ... bench:     250,061 ns/iter (+/- 44,092)
test energy              ... bench:   1,853,996 ns/iter (+/- 1,015,153)
test forces              ... bench:   2,328,004 ns/iter (+/- 378,013)
test virial              ... bench:   2,725,305 ns/iter (+/- 229,598)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     433,071 ns/iter (+/- 3,017)
test cache_move_particle_wolf  ... bench:     106,596 ns/iter (+/- 2,123)
test energy_ewald              ... bench:     894,287 ns/iter (+/- 4,757)
test energy_wolf               ... bench:     493,394 ns/iter (+/- 1,689)
test forces_ewald              ... bench:  15,791,610 ns/iter (+/- 279,114)
test forces_wolf               ... bench:     668,212 ns/iter (+/- 5,641)
test virial_ewald              ... bench:  48,030,315 ns/iter (+/- 693,866)
test virial_wolf               ... bench:     665,082 ns/iter (+/- 1,312)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,048,530 ns/iter (+/- 224,793)
test cache_move_particles           ... bench:     331,019 ns/iter (+/- 14,500)
test energy                         ... bench:   1,132,106 ns/iter (+/- 14,826)
test forces                         ... bench:   1,375,811 ns/iter (+/- 21,460)
test virial                         ... bench:   1,448,627 ns/iter (+/- 13,031)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,425,585 ns/iter (+/- 218,830)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,172,799 ns/iter (+/- 153,795)
test cache_move_particles_ewald           ... bench:     889,139 ns/iter (+/- 82,601)
test cache_move_particles_wolf            ... bench:     476,395 ns/iter (+/- 23,450)
test energy_ewald                         ... bench:   1,586,668 ns/iter (+/- 17,014)
test energy_wolf                          ... bench:     747,542 ns/iter (+/- 53,891)
test forces_ewald                         ... bench:  24,525,295 ns/iter (+/- 550,275)
test forces_wolf                          ... bench:   1,002,271 ns/iter (+/- 2,085)
test virial_ewald                         ... bench:  69,354,038 ns/iter (+/- 542,369)
test virial_wolf                          ... bench:     994,177 ns/iter (+/- 7,832)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

92cfc387 Test commit.

running 4 tests
test cache_move_particle ... bench:     244,517 ns/iter (+/- 30,261)
test energy              ... bench:   1,840,274 ns/iter (+/- 95,368)
test forces              ... bench:   2,394,421 ns/iter (+/- 18,126)
test virial              ... bench:   2,767,313 ns/iter (+/- 1,550,323)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     442,705 ns/iter (+/- 13,387)
test cache_move_particle_wolf  ... bench:     108,333 ns/iter (+/- 39,859)
test energy_ewald              ... bench:     893,120 ns/iter (+/- 4,467)
test energy_wolf               ... bench:     493,117 ns/iter (+/- 2,346)
test forces_ewald              ... bench:  16,022,579 ns/iter (+/- 120,091)
test forces_wolf               ... bench:     670,267 ns/iter (+/- 2,374)
test virial_ewald              ... bench:  48,166,660 ns/iter (+/- 1,464,691)
test virial_wolf               ... bench:     667,314 ns/iter (+/- 15,340)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,043,021 ns/iter (+/- 90,241)
test cache_move_particles           ... bench:     332,675 ns/iter (+/- 80,488)
test energy                         ... bench:   1,126,298 ns/iter (+/- 69,058)
test forces                         ... bench:   1,369,907 ns/iter (+/- 74,627)
test virial                         ... bench:   1,447,011 ns/iter (+/- 23,325)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,599,878 ns/iter (+/- 148,386)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,097,878 ns/iter (+/- 120,152)
test cache_move_particles_ewald           ... bench:     886,997 ns/iter (+/- 238,913)
test cache_move_particles_wolf            ... bench:     476,695 ns/iter (+/- 130,588)
test energy_ewald                         ... bench:   1,567,028 ns/iter (+/- 79,315)
test energy_wolf                          ... bench:     744,542 ns/iter (+/- 47,248)
test forces_ewald                         ... bench:  23,503,739 ns/iter (+/- 2,278,385)
test forces_wolf                          ... bench:   1,003,981 ns/iter (+/- 173,262)
test virial_ewald                         ... bench:  70,429,547 ns/iter (+/- 7,613,066)
test virial_wolf                          ... bench:   1,002,255 ns/iter (+/- 163,878)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

fd0a9efa Uniformize memory access

running 4 tests
test cache_move_particle ... bench:     244,524 ns/iter (+/- 35,478)
test energy              ... bench:   1,841,234 ns/iter (+/- 56,155)
test forces              ... bench:   2,329,597 ns/iter (+/- 237,136)
test virial              ... bench:   2,714,568 ns/iter (+/- 150,800)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     439,680 ns/iter (+/- 135,785)
test cache_move_particle_wolf  ... bench:     107,782 ns/iter (+/- 1,717)
test energy_ewald              ... bench:     897,173 ns/iter (+/- 5,723)
test energy_wolf               ... bench:     493,077 ns/iter (+/- 921)
test forces_ewald              ... bench:  15,957,128 ns/iter (+/- 407,402)
test forces_wolf               ... bench:     672,342 ns/iter (+/- 2,220)
test virial_ewald              ... bench:  48,963,194 ns/iter (+/- 5,747,759)
test virial_wolf               ... bench:     664,922 ns/iter (+/- 53,301)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,042,418 ns/iter (+/- 165,882)
test cache_move_particles           ... bench:     330,423 ns/iter (+/- 21,764)
test energy                         ... bench:   1,131,941 ns/iter (+/- 43,450)
test forces                         ... bench:   1,376,771 ns/iter (+/- 24,587)
test virial                         ... bench:   1,455,754 ns/iter (+/- 18,139)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,523,797 ns/iter (+/- 348,563)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,337,113 ns/iter (+/- 3,124,437)
test cache_move_particles_ewald           ... bench:     883,759 ns/iter (+/- 21,398)
test cache_move_particles_wolf            ... bench:     477,874 ns/iter (+/- 27,145)
test energy_ewald                         ... bench:   1,571,378 ns/iter (+/- 20,796)
test energy_wolf                          ... bench:     748,349 ns/iter (+/- 11,473)
test forces_ewald                         ... bench:  23,455,252 ns/iter (+/- 1,866,921)
test forces_wolf                          ... bench:   1,008,310 ns/iter (+/- 18,179)
test virial_ewald                         ... bench:  69,773,377 ns/iter (+/- 5,761,490)
test virial_wolf                          ... bench:     992,209 ns/iter (+/- 50,425)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

6da0482f Move the computation of fourier_i one up in the loop

running 4 tests
test cache_move_particle ... bench:     244,353 ns/iter (+/- 6,259)
test energy              ... bench:   1,847,363 ns/iter (+/- 27,501)
test forces              ... bench:   2,334,375 ns/iter (+/- 262,350)
test virial              ... bench:   2,719,358 ns/iter (+/- 120,297)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     433,704 ns/iter (+/- 5,197)
test cache_move_particle_wolf  ... bench:     106,417 ns/iter (+/- 2,411)
test energy_ewald              ... bench:     891,464 ns/iter (+/- 12,360)
test energy_wolf               ... bench:     494,705 ns/iter (+/- 8,438)
test forces_ewald              ... bench:  18,738,433 ns/iter (+/- 352,125)
test forces_wolf               ... bench:     669,284 ns/iter (+/- 3,546)
test virial_ewald              ... bench:  48,592,593 ns/iter (+/- 920,081)
test virial_wolf               ... bench:     663,424 ns/iter (+/- 4,991)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,031,929 ns/iter (+/- 30,056)
test cache_move_particles           ... bench:     349,375 ns/iter (+/- 7,865)
test energy                         ... bench:   1,116,679 ns/iter (+/- 30,209)
test forces                         ... bench:   1,368,274 ns/iter (+/- 26,534)
test virial                         ... bench:   1,448,224 ns/iter (+/- 510,623)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,441,298 ns/iter (+/- 203,744)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,169,224 ns/iter (+/- 184,122)
test cache_move_particles_ewald           ... bench:     877,258 ns/iter (+/- 27,696)
test cache_move_particles_wolf            ... bench:     476,251 ns/iter (+/- 13,680)
test energy_ewald                         ... bench:   1,563,660 ns/iter (+/- 30,602)
test energy_wolf                          ... bench:     742,828 ns/iter (+/- 6,643)
test forces_ewald                         ... bench:  27,256,912 ns/iter (+/- 193,382)
test forces_wolf                          ... bench:   1,001,423 ns/iter (+/- 5,893)
test virial_ewald                         ... bench:  70,325,718 ns/iter (+/- 573,791)
test virial_wolf                          ... bench:     991,557 ns/iter (+/- 13,159)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

d241f590 Remove useless computation of real part of phase in Ewald::kspace_force_factor

running 4 tests
test cache_move_particle ... bench:     243,684 ns/iter (+/- 6,338)
test energy              ... bench:   1,840,910 ns/iter (+/- 47,052)
test forces              ... bench:   2,324,041 ns/iter (+/- 17,743)
test virial              ... bench:   2,712,896 ns/iter (+/- 38,097)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     436,409 ns/iter (+/- 8,798)
test cache_move_particle_wolf  ... bench:     106,576 ns/iter (+/- 1,601)
test energy_ewald              ... bench:     892,286 ns/iter (+/- 7,712)
test energy_wolf               ... bench:     492,739 ns/iter (+/- 981)
test forces_ewald              ... bench:  15,883,862 ns/iter (+/- 95,473)
test forces_wolf               ... bench:     670,022 ns/iter (+/- 4,055)
test virial_ewald              ... bench:  48,001,485 ns/iter (+/- 887,454)
test virial_wolf               ... bench:     664,829 ns/iter (+/- 32,973)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,036,252 ns/iter (+/- 15,253)
test cache_move_particles           ... bench:     348,023 ns/iter (+/- 4,133)
test energy                         ... bench:   1,130,072 ns/iter (+/- 19,869)
test forces                         ... bench:   1,379,983 ns/iter (+/- 24,370)
test virial                         ... bench:   1,447,159 ns/iter (+/- 12,925)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,483,281 ns/iter (+/- 113,943)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,221,064 ns/iter (+/- 106,946)
test cache_move_particles_ewald           ... bench:     892,411 ns/iter (+/- 17,871)
test cache_move_particles_wolf            ... bench:     474,833 ns/iter (+/- 14,871)
test energy_ewald                         ... bench:   1,565,982 ns/iter (+/- 2,078)
test energy_wolf                          ... bench:     741,909 ns/iter (+/- 2,595)
test forces_ewald                         ... bench:  23,232,572 ns/iter (+/- 187,787)
test forces_wolf                          ... bench:   1,001,162 ns/iter (+/- 2,390)
test virial_ewald                         ... bench:  69,409,247 ns/iter (+/- 213,219)
test virial_wolf                          ... bench:     993,501 ns/iter (+/- 24,657)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

83ba3acc Remove redundant multiplications

running 4 tests
test cache_move_particle ... bench:     244,531 ns/iter (+/- 6,713)
test energy              ... bench:   1,842,362 ns/iter (+/- 13,625)
test forces              ... bench:   2,368,484 ns/iter (+/- 17,725)
test virial              ... bench:   2,719,077 ns/iter (+/- 10,672)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     433,909 ns/iter (+/- 2,702)
test cache_move_particle_wolf  ... bench:     106,736 ns/iter (+/- 1,598)
test energy_ewald              ... bench:     904,001 ns/iter (+/- 5,130)
test energy_wolf               ... bench:     493,394 ns/iter (+/- 875)
test forces_ewald              ... bench:  16,647,966 ns/iter (+/- 32,688)
test forces_wolf               ... bench:     674,316 ns/iter (+/- 1,291)
test virial_ewald              ... bench:  48,274,065 ns/iter (+/- 156,687)
test virial_wolf               ... bench:     666,509 ns/iter (+/- 3,318)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,042,090 ns/iter (+/- 24,869)
test cache_move_particles           ... bench:     348,542 ns/iter (+/- 3,903)
test energy                         ... bench:   1,122,796 ns/iter (+/- 5,212)
test forces                         ... bench:   1,366,703 ns/iter (+/- 4,170)
test virial                         ... bench:   1,443,558 ns/iter (+/- 4,270)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,395,317 ns/iter (+/- 35,996)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,153,045 ns/iter (+/- 52,334)
test cache_move_particles_ewald           ... bench:     880,361 ns/iter (+/- 19,339)
test cache_move_particles_wolf            ... bench:     476,878 ns/iter (+/- 12,544)
test energy_ewald                         ... bench:   1,563,072 ns/iter (+/- 6,342)
test energy_wolf                          ... bench:     752,620 ns/iter (+/- 39,098)
test forces_ewald                         ... bench:  23,331,861 ns/iter (+/- 43,888)
test forces_wolf                          ... bench:   1,031,135 ns/iter (+/- 33,246)
test virial_ewald                         ... bench:  69,394,445 ns/iter (+/- 575,857)
test virial_wolf                          ... bench:     997,522 ns/iter (+/- 35,505)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

Comparison benchmarks
(comparisons with 5b523acb)
83ba3acc Remove redundant multiplications

 name                                  bench_5 ns/iter  bench_0 ns/iter  diff ns/iter   diff %
 cache_move_all_rigid_molecules        1,027,494        1,035,375               7,881    0.77%
 cache_move_all_rigid_molecules_ewald  8,497,350        8,450,892             -46,458   -0.55%
 cache_move_all_rigid_molecules_wolf   8,141,807        8,144,439               2,632    0.03%
 cache_move_particle                   246,277          286,616                40,339   16.38%
 cache_move_particle_ewald             434,473          447,172                12,699    2.92%
 cache_move_particle_wolf              105,997          109,104                 3,107    2.93%
 cache_move_particles                  348,465          330,303               -18,162   -5.21%
 cache_move_particles_ewald            885,832          877,734                -8,098   -0.91%
 cache_move_particles_wolf             477,161          477,270                   109    0.02%
 energy                                1,862,281        2,031,755             169,474    9.10%
 energy                                1,116,127        1,127,649              11,522    1.03%
 energy_ewald                          894,553          896,850                 2,297    0.26%
 energy_ewald                          1,564,604        1,587,497              22,893    1.46%
 energy_wolf                           497,923          496,246                -1,677   -0.34%
 energy_wolf                           745,156          743,667                -1,489   -0.20%
 forces                                2,328,962        2,517,291             188,329    8.09%
 forces                                1,368,367        1,367,159              -1,208   -0.09%
 forces_ewald                          24,451,780       16,230,181         -8,221,599  -33.62%
 forces_ewald                          35,779,951       23,675,689        -12,104,262  -33.83%
 forces_wolf                           668,240          676,347                 8,107    1.21%
 forces_wolf                           1,003,441        1,009,758               6,317    0.63%
 virial                                2,719,546        2,813,149              93,603    3.44%
 virial                                1,445,239        1,443,256              -1,983   -0.14%
 virial_ewald                          55,368,811       50,367,992         -5,000,819   -9.03%
 virial_ewald                          80,155,194       70,757,930         -9,397,264  -11.72%
 virial_wolf                           664,825          666,145                 1,320    0.20%
 virial_wolf                           992,408          994,397                 1,989    0.20%

f6e042dc Refactor similar loops between virial and force in kspace for Ewald

 name                                  bench_5 ns/iter  bench_1 ns/iter  diff ns/iter   diff %
 cache_move_all_rigid_molecules        1,027,494        1,049,208              21,714    2.11%
 cache_move_all_rigid_molecules_ewald  8,497,350        8,776,670             279,320    3.29%
 cache_move_all_rigid_molecules_wolf   8,141,807        8,402,957             261,150    3.21%
 cache_move_particle                   246,277          247,322                 1,045    0.42%
 cache_move_particle_ewald             434,473          438,097                 3,624    0.83%
 cache_move_particle_wolf              105,997          106,552                   555    0.52%
 cache_move_particles                  348,465          362,175                13,710    3.93%
 cache_move_particles_ewald            885,832          927,042                41,210    4.65%
 cache_move_particles_wolf             477,161          497,990                20,829    4.37%
 energy                                1,862,281        1,840,293             -21,988   -1.18%
 energy                                1,116,127        1,140,558              24,431    2.19%
 energy_ewald                          894,553          894,464                   -89   -0.01%
 energy_ewald                          1,564,604        1,580,821              16,217    1.04%
 energy_wolf                           497,923          494,473                -3,450   -0.69%
 energy_wolf                           745,156          758,174                13,018    1.75%
 forces                                2,328,962        2,332,834               3,872    0.17%
 forces                                1,368,367        1,393,823              25,456    1.86%
 forces_ewald                          24,451,780       15,805,479         -8,646,301  -35.36%
 forces_ewald                          35,779,951       23,588,825        -12,191,126  -34.07%
 forces_wolf                           668,240          669,254                 1,014    0.15%
 forces_wolf                           1,003,441        1,023,681              20,240    2.02%
 virial                                2,719,546        2,737,998              18,452    0.68%
 virial                                1,445,239        1,466,068              20,829    1.44%
 virial_ewald                          55,368,811       48,995,713         -6,373,098  -11.51%
 virial_ewald                          80,155,194       70,163,379         -9,991,815  -12.47%
 virial_wolf                           664,825          672,136                 7,311    1.10%
 virial_wolf                           992,408          996,114                 3,706    0.37%

86b59d20 Fix doc theme

 name                                  bench_5 ns/iter  bench_2 ns/iter  diff ns/iter   diff %
 cache_move_all_rigid_molecules        1,027,494        1,119,435              91,941    8.95%
 cache_move_all_rigid_molecules_ewald  8,497,350        8,550,192              52,842    0.62%
 cache_move_all_rigid_molecules_wolf   8,141,807        8,832,139             690,332    8.48%
 cache_move_particle                   246,277          247,023                   746    0.30%
 cache_move_particle_ewald             434,473          436,305                 1,832    0.42%
 cache_move_particle_wolf              105,997          110,265                 4,268    4.03%
 cache_move_particles                  348,465          341,313                -7,152   -2.05%
 cache_move_particles_ewald            885,832          876,315                -9,517   -1.07%
 cache_move_particles_wolf             477,161          475,616                -1,545   -0.32%
 energy                                1,862,281        1,841,098             -21,183   -1.14%
 energy                                1,116,127        1,139,916              23,789    2.13%
 energy_ewald                          894,553          891,414                -3,139   -0.35%
 energy_ewald                          1,564,604        1,597,585              32,981    2.11%
 energy_wolf                           497,923          492,495                -5,428   -1.09%
 energy_wolf                           745,156          744,050                -1,106   -0.15%
 forces                                2,328,962        2,324,075              -4,887   -0.21%
 forces                                1,368,367        1,430,432              62,065    4.54%
 forces_ewald                          24,451,780       16,056,184         -8,395,596  -34.34%
 forces_ewald                          35,779,951       24,516,962        -11,262,989  -31.48%
 forces_wolf                           668,240          683,133                14,893    2.23%
 forces_wolf                           1,003,441        1,004,434                 993    0.10%
 virial                                2,719,546        2,721,570               2,024    0.07%
 virial                                1,445,239        1,454,285               9,046    0.63%
 virial_ewald                          55,368,811       48,463,910         -6,904,901  -12.47%
 virial_ewald                          80,155,194       70,330,745         -9,824,449  -12.26%
 virial_wolf                           664,825          670,200                 5,375    0.81%
 virial_wolf                           992,408          996,892                 4,484    0.45%

431fca20 Reorganise tests data files

 name                                  bench_5 ns/iter  bench_3 ns/iter  diff ns/iter   diff %
 cache_move_all_rigid_molecules        1,027,494        1,094,777              67,283    6.55%
 cache_move_all_rigid_molecules_ewald  8,497,350        8,601,015             103,665    1.22%
 cache_move_all_rigid_molecules_wolf   8,141,807        8,297,599             155,792    1.91%
 cache_move_particle                   246,277          246,217                   -60   -0.02%
 cache_move_particle_ewald             434,473          458,489                24,016    5.53%
 cache_move_particle_wolf              105,997          107,728                 1,731    1.63%
 cache_move_particles                  348,465          332,090               -16,375   -4.70%
 cache_move_particles_ewald            885,832          885,708                  -124   -0.01%
 cache_move_particles_wolf             477,161          485,975                 8,814    1.85%
 energy                                1,862,281        1,848,341             -13,940   -0.75%
 energy                                1,116,127        1,137,232              21,105    1.89%
 energy_ewald                          894,553          894,045                  -508   -0.06%
 energy_ewald                          1,564,604        1,565,800               1,196    0.08%
 energy_wolf                           497,923          493,966                -3,957   -0.79%
 energy_wolf                           745,156          744,970                  -186   -0.02%
 forces                                2,328,962        2,324,495              -4,467   -0.19%
 forces                                1,368,367        1,402,023              33,656    2.46%
 forces_ewald                          24,451,780       16,120,462         -8,331,318  -34.07%
 forces_ewald                          35,779,951       23,458,520        -12,321,431  -34.44%
 forces_wolf                           668,240          670,413                 2,173    0.33%
 forces_wolf                           1,003,441        1,003,107                -334   -0.03%
 virial                                2,719,546        2,717,994              -1,552   -0.06%
 virial                                1,445,239        1,445,225                 -14   -0.00%
 virial_ewald                          55,368,811       48,832,845         -6,535,966  -11.80%
 virial_ewald                          80,155,194       69,861,951        -10,293,243  -12.84%
 virial_wolf                           664,825          664,651                  -174   -0.03%
 virial_wolf                           992,408          998,384                 5,976    0.60%

1adba6a8 Check averaged values in NPT simulations

 name                                  bench_5 ns/iter  bench_4 ns/iter  diff ns/iter   diff %
 cache_move_all_rigid_molecules        1,027,494        1,041,453              13,959    1.36%
 cache_move_all_rigid_molecules_ewald  8,497,350        8,450,453             -46,897   -0.55%
 cache_move_all_rigid_molecules_wolf   8,141,807        8,283,570             141,763    1.74%
 cache_move_particle                   246,277          248,371                 2,094    0.85%
 cache_move_particle_ewald             434,473          436,076                 1,603    0.37%
 cache_move_particle_wolf              105,997          106,682                   685    0.65%
 cache_move_particles                  348,465          348,919                   454    0.13%
 cache_move_particles_ewald            885,832          889,978                 4,146    0.47%
 cache_move_particles_wolf             477,161          479,174                 2,013    0.42%
 energy                                1,862,281        1,848,848             -13,433   -0.72%
 energy                                1,116,127        1,124,119               7,992    0.72%
 energy_ewald                          894,553          892,292                -2,261   -0.25%
 energy_ewald                          1,564,604        1,617,941              53,337    3.41%
 energy_wolf                           497,923          495,003                -2,920   -0.59%
 energy_wolf                           745,156          739,051                -6,105   -0.82%
 forces                                2,328,962        2,368,619              39,657    1.70%
 forces                                1,368,367        1,368,959                 592    0.04%
 forces_ewald                          24,451,780       18,970,226         -5,481,554  -22.42%
 forces_ewald                          35,779,951       27,377,883         -8,402,068  -23.48%
 forces_wolf                           668,240          670,522                 2,282    0.34%
 forces_wolf                           1,003,441        1,001,426              -2,015   -0.20%
 virial                                2,719,546        2,728,601               9,055    0.33%
 virial                                1,445,239        1,445,535                 296    0.02%
 virial_ewald                          55,368,811       48,951,132         -6,417,679  -11.59%
 virial_ewald                          80,155,194       70,374,285         -9,780,909  -12.20%
 virial_wolf                           664,825          664,931                   106    0.02%
 virial_wolf                           992,408          993,748                 1,340    0.14%

Individual benchmarks
83ba3acc Remove redundant multiplications

running 4 tests
test cache_move_particle ... bench:     286,616 ns/iter (+/- 69,984)
test energy              ... bench:   2,031,755 ns/iter (+/- 271,245)
test forces              ... bench:   2,517,291 ns/iter (+/- 304,738)
test virial              ... bench:   2,813,149 ns/iter (+/- 233,164)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     447,172 ns/iter (+/- 56,364)
test cache_move_particle_wolf  ... bench:     109,104 ns/iter (+/- 9,368)
test energy_ewald              ... bench:     896,850 ns/iter (+/- 82,844)
test energy_wolf               ... bench:     496,246 ns/iter (+/- 33,332)
test forces_ewald              ... bench:  16,230,181 ns/iter (+/- 1,901,395)
test forces_wolf               ... bench:     676,347 ns/iter (+/- 38,323)
test virial_ewald              ... bench:  50,367,992 ns/iter (+/- 13,341,702)
test virial_wolf               ... bench:     666,145 ns/iter (+/- 2,707)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,035,375 ns/iter (+/- 35,379)
test cache_move_particles           ... bench:     330,303 ns/iter (+/- 4,639)
test energy                         ... bench:   1,127,649 ns/iter (+/- 33,570)
test forces                         ... bench:   1,367,159 ns/iter (+/- 41,478)
test virial                         ... bench:   1,443,256 ns/iter (+/- 6,176)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,450,892 ns/iter (+/- 75,675)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,144,439 ns/iter (+/- 267,122)
test cache_move_particles_ewald           ... bench:     877,734 ns/iter (+/- 16,831)
test cache_move_particles_wolf            ... bench:     477,270 ns/iter (+/- 16,350)
test energy_ewald                         ... bench:   1,587,497 ns/iter (+/- 7,350)
test energy_wolf                          ... bench:     743,667 ns/iter (+/- 15,515)
test forces_ewald                         ... bench:  23,675,689 ns/iter (+/- 623,123)
test forces_wolf                          ... bench:   1,009,758 ns/iter (+/- 10,294)
test virial_ewald                         ... bench:  70,757,930 ns/iter (+/- 2,695,423)
test virial_wolf                          ... bench:     994,397 ns/iter (+/- 36,941)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

f6e042dc Refactor similar loops between virial and force in kspace for Ewald

running 4 tests
test cache_move_particle ... bench:     247,322 ns/iter (+/- 11,528)
test energy              ... bench:   1,840,293 ns/iter (+/- 20,032)
test forces              ... bench:   2,332,834 ns/iter (+/- 30,085)
test virial              ... bench:   2,737,998 ns/iter (+/- 232,859)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     438,097 ns/iter (+/- 30,912)
test cache_move_particle_wolf  ... bench:     106,552 ns/iter (+/- 2,893)
test energy_ewald              ... bench:     894,464 ns/iter (+/- 10,205)
test energy_wolf               ... bench:     494,473 ns/iter (+/- 10,979)
test forces_ewald              ... bench:  15,805,479 ns/iter (+/- 286,572)
test forces_wolf               ... bench:     669,254 ns/iter (+/- 7,911)
test virial_ewald              ... bench:  48,995,713 ns/iter (+/- 4,010,046)
test virial_wolf               ... bench:     672,136 ns/iter (+/- 32,753)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,049,208 ns/iter (+/- 84,264)
test cache_move_particles           ... bench:     362,175 ns/iter (+/- 119,525)
test energy                         ... bench:   1,140,558 ns/iter (+/- 57,787)
test forces                         ... bench:   1,393,823 ns/iter (+/- 40,966)
test virial                         ... bench:   1,466,068 ns/iter (+/- 54,342)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,776,670 ns/iter (+/- 1,478,955)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,402,957 ns/iter (+/- 1,008,465)
test cache_move_particles_ewald           ... bench:     927,042 ns/iter (+/- 115,292)
test cache_move_particles_wolf            ... bench:     497,990 ns/iter (+/- 81,744)
test energy_ewald                         ... bench:   1,580,821 ns/iter (+/- 130,402)
test energy_wolf                          ... bench:     758,174 ns/iter (+/- 79,572)
test forces_ewald                         ... bench:  23,588,825 ns/iter (+/- 2,731,884)
test forces_wolf                          ... bench:   1,023,681 ns/iter (+/- 47,044)
test virial_ewald                         ... bench:  70,163,379 ns/iter (+/- 5,096,874)
test virial_wolf                          ... bench:     996,114 ns/iter (+/- 8,422)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

86b59d20 Fix doc theme

running 4 tests
test cache_move_particle ... bench:     247,023 ns/iter (+/- 7,390)
test energy              ... bench:   1,841,098 ns/iter (+/- 11,014)
test forces              ... bench:   2,324,075 ns/iter (+/- 29,019)
test virial              ... bench:   2,721,570 ns/iter (+/- 30,089)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     436,305 ns/iter (+/- 7,762)
test cache_move_particle_wolf  ... bench:     110,265 ns/iter (+/- 37,417)
test energy_ewald              ... bench:     891,414 ns/iter (+/- 1,601)
test energy_wolf               ... bench:     492,495 ns/iter (+/- 6,600)
test forces_ewald              ... bench:  16,056,184 ns/iter (+/- 731,848)
test forces_wolf               ... bench:     683,133 ns/iter (+/- 11,635)
test virial_ewald              ... bench:  48,463,910 ns/iter (+/- 3,547,260)
test virial_wolf               ... bench:     670,200 ns/iter (+/- 40,454)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,119,435 ns/iter (+/- 466,503)
test cache_move_particles           ... bench:     341,313 ns/iter (+/- 26,054)
test energy                         ... bench:   1,139,916 ns/iter (+/- 23,066)
test forces                         ... bench:   1,430,432 ns/iter (+/- 283,121)
test virial                         ... bench:   1,454,285 ns/iter (+/- 24,187)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,550,192 ns/iter (+/- 1,703,187)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,832,139 ns/iter (+/- 2,143,268)
test cache_move_particles_ewald           ... bench:     876,315 ns/iter (+/- 20,682)
test cache_move_particles_wolf            ... bench:     475,616 ns/iter (+/- 19,778)
test energy_ewald                         ... bench:   1,597,585 ns/iter (+/- 265,870)
test energy_wolf                          ... bench:     744,050 ns/iter (+/- 6,284)
test forces_ewald                         ... bench:  24,516,962 ns/iter (+/- 729,073)
test forces_wolf                          ... bench:   1,004,434 ns/iter (+/- 3,852)
test virial_ewald                         ... bench:  70,330,745 ns/iter (+/- 2,731,964)
test virial_wolf                          ... bench:     996,892 ns/iter (+/- 7,023)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

431fca20 Reorganise tests data files

running 4 tests
test cache_move_particle ... bench:     246,217 ns/iter (+/- 59,137)
test energy              ... bench:   1,848,341 ns/iter (+/- 239,622)
test forces              ... bench:   2,324,495 ns/iter (+/- 159,094)
test virial              ... bench:   2,717,994 ns/iter (+/- 10,003)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     458,489 ns/iter (+/- 153,245)
test cache_move_particle_wolf  ... bench:     107,728 ns/iter (+/- 12,386)
test energy_ewald              ... bench:     894,045 ns/iter (+/- 7,551)
test energy_wolf               ... bench:     493,966 ns/iter (+/- 4,745)
test forces_ewald              ... bench:  16,120,462 ns/iter (+/- 701,260)
test forces_wolf               ... bench:     670,413 ns/iter (+/- 9,884)
test virial_ewald              ... bench:  48,832,845 ns/iter (+/- 3,428,474)
test virial_wolf               ... bench:     664,651 ns/iter (+/- 8,835)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,094,777 ns/iter (+/- 310,806)
test cache_move_particles           ... bench:     332,090 ns/iter (+/- 16,061)
test energy                         ... bench:   1,137,232 ns/iter (+/- 152,717)
test forces                         ... bench:   1,402,023 ns/iter (+/- 261,623)
test virial                         ... bench:   1,445,225 ns/iter (+/- 115,750)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,601,015 ns/iter (+/- 777,483)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,297,599 ns/iter (+/- 867,356)
test cache_move_particles_ewald           ... bench:     885,708 ns/iter (+/- 22,081)
test cache_move_particles_wolf            ... bench:     485,975 ns/iter (+/- 121,944)
test energy_ewald                         ... bench:   1,565,800 ns/iter (+/- 8,057)
test energy_wolf                          ... bench:     744,970 ns/iter (+/- 7,485)
test forces_ewald                         ... bench:  23,458,520 ns/iter (+/- 1,690,674)
test forces_wolf                          ... bench:   1,003,107 ns/iter (+/- 13,691)
test virial_ewald                         ... bench:  69,861,951 ns/iter (+/- 3,065,699)
test virial_wolf                          ... bench:     998,384 ns/iter (+/- 48,251)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

1adba6a8 Check averaged values in NPT simulations

running 4 tests
test cache_move_particle ... bench:     248,371 ns/iter (+/- 13,146)
test energy              ... bench:   1,848,848 ns/iter (+/- 26,937)
test forces              ... bench:   2,368,619 ns/iter (+/- 36,992)
test virial              ... bench:   2,728,601 ns/iter (+/- 90,535)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     436,076 ns/iter (+/- 3,237)
test cache_move_particle_wolf  ... bench:     106,682 ns/iter (+/- 1,832)
test energy_ewald              ... bench:     892,292 ns/iter (+/- 1,921)
test energy_wolf               ... bench:     495,003 ns/iter (+/- 6,943)
test forces_ewald              ... bench:  18,970,226 ns/iter (+/- 215,252)
test forces_wolf               ... bench:     670,522 ns/iter (+/- 2,171)
test virial_ewald              ... bench:  48,951,132 ns/iter (+/- 527,235)
test virial_wolf               ... bench:     664,931 ns/iter (+/- 3,269)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,041,453 ns/iter (+/- 80,513)
test cache_move_particles           ... bench:     348,919 ns/iter (+/- 10,110)
test energy                         ... bench:   1,124,119 ns/iter (+/- 18,811)
test forces                         ... bench:   1,368,959 ns/iter (+/- 11,289)
test virial                         ... bench:   1,445,535 ns/iter (+/- 47,141)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,450,453 ns/iter (+/- 668,444)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,283,570 ns/iter (+/- 308,599)
test cache_move_particles_ewald           ... bench:     889,978 ns/iter (+/- 34,946)
test cache_move_particles_wolf            ... bench:     479,174 ns/iter (+/- 29,493)
test energy_ewald                         ... bench:   1,617,941 ns/iter (+/- 42,799)
test energy_wolf                          ... bench:     739,051 ns/iter (+/- 6,247)
test forces_ewald                         ... bench:  27,377,883 ns/iter (+/- 89,433)
test forces_wolf                          ... bench:   1,001,426 ns/iter (+/- 3,569)
test virial_ewald                         ... bench:  70,374,285 ns/iter (+/- 827,843)
test virial_wolf                          ... bench:     993,748 ns/iter (+/- 6,039)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

5b523acb We only compute energy for the big nacl crystal with Ewald

running 4 tests
test cache_move_particle ... bench:     246,277 ns/iter (+/- 20,450)
test energy              ... bench:   1,862,281 ns/iter (+/- 74,977)
test forces              ... bench:   2,328,962 ns/iter (+/- 40,947)
test virial              ... bench:   2,719,546 ns/iter (+/- 46,503)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     434,473 ns/iter (+/- 7,975)
test cache_move_particle_wolf  ... bench:     105,997 ns/iter (+/- 1,388)
test energy_ewald              ... bench:     894,553 ns/iter (+/- 10,675)
test energy_wolf               ... bench:     497,923 ns/iter (+/- 3,005)
test forces_ewald              ... bench:  24,451,780 ns/iter (+/- 110,629)
test forces_wolf               ... bench:     668,240 ns/iter (+/- 2,751)
test virial_ewald              ... bench:  55,368,811 ns/iter (+/- 827,230)
test virial_wolf               ... bench:     664,825 ns/iter (+/- 4,451)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,027,494 ns/iter (+/- 56,416)
test cache_move_particles           ... bench:     348,465 ns/iter (+/- 8,040)
test energy                         ... bench:   1,116,127 ns/iter (+/- 3,982)
test forces                         ... bench:   1,368,367 ns/iter (+/- 6,227)
test virial                         ... bench:   1,445,239 ns/iter (+/- 10,082)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,497,350 ns/iter (+/- 74,568)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,141,807 ns/iter (+/- 233,014)
test cache_move_particles_ewald           ... bench:     885,832 ns/iter (+/- 23,072)
test cache_move_particles_wolf            ... bench:     477,161 ns/iter (+/- 15,001)
test energy_ewald                         ... bench:   1,564,604 ns/iter (+/- 148,821)
test energy_wolf                          ... bench:     745,156 ns/iter (+/- 118,773)
test forces_ewald                         ... bench:  35,779,951 ns/iter (+/- 1,377,269)
test forces_wolf                          ... bench:   1,003,441 ns/iter (+/- 28,348)
test virial_ewald                         ... bench:  80,155,194 ns/iter (+/- 820,418)
test virial_wolf                          ... bench:     992,408 ns/iter (+/- 20,101)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

Comparison benchmarks
(comparisons with 5b523acb)
83ba3acc Remove redundant multiplications

 name                                  bench_5 ns/iter  bench_0 ns/iter  diff ns/iter   diff %
 cache_move_all_rigid_molecules        1,048,791        1,068,326              19,535    1.86%
 cache_move_all_rigid_molecules_ewald  8,629,355        8,487,543            -141,812   -1.64%
 cache_move_all_rigid_molecules_wolf   8,226,147        8,143,731             -82,416   -1.00%
 cache_move_particle                   247,546          243,459                -4,087   -1.65%
 cache_move_particle_ewald             437,379          433,396                -3,983   -0.91%
 cache_move_particle_wolf              108,623          108,037                  -586   -0.54%
 cache_move_particles                  348,710          350,952                 2,242    0.64%
 cache_move_particles_ewald            888,992          886,406                -2,586   -0.29%
 cache_move_particles_wolf             483,873          484,315                   442    0.09%
 energy                                1,867,027        1,845,181             -21,846   -1.17%
 energy                                1,121,962        1,131,648               9,686    0.86%
 energy_ewald                          893,271          892,938                  -333   -0.04%
 energy_ewald                          1,569,556        1,568,268              -1,288   -0.08%
 energy_wolf                           495,860          493,920                -1,940   -0.39%
 energy_wolf                           743,434          748,141                 4,707    0.63%
 forces                                2,330,750        2,324,394              -6,356   -0.27%
 forces                                1,371,074        1,365,615              -5,459   -0.40%
 forces_ewald                          24,839,272       15,851,357         -8,987,915  -36.18%
 forces_ewald                          36,137,764       23,504,295        -12,633,469  -34.96%
 forces_wolf                           669,831          669,593                  -238   -0.04%
 forces_wolf                           999,795          1,009,927              10,132    1.01%
 virial                                2,721,826        2,735,746              13,920    0.51%
 virial                                1,447,188        1,686,853             239,665   16.56%
 virial_ewald                          55,581,508       48,123,076         -7,458,432  -13.42%
 virial_ewald                          80,431,205       71,771,915         -8,659,290  -10.77%
 virial_wolf                           667,301          665,879                -1,422   -0.21%
 virial_wolf                           993,402          1,005,435              12,033    1.21%

f6e042dc Refactor similar loops between virial and force in kspace for Ewald

 name                                  bench_5 ns/iter  bench_1 ns/iter  diff ns/iter   diff %
 cache_move_all_rigid_molecules        1,048,791        1,063,505              14,714    1.40%
 cache_move_all_rigid_molecules_ewald  8,629,355        8,664,251              34,896    0.40%
 cache_move_all_rigid_molecules_wolf   8,226,147        8,317,296              91,149    1.11%
 cache_move_particle                   247,546          265,180                17,634    7.12%
 cache_move_particle_ewald             437,379          444,048                 6,669    1.52%
 cache_move_particle_wolf              108,623          107,925                  -698   -0.64%
 cache_move_particles                  348,710          335,958               -12,752   -3.66%
 cache_move_particles_ewald            888,992          887,153                -1,839   -0.21%
 cache_move_particles_wolf             483,873          479,597                -4,276   -0.88%
 energy                                1,867,027        1,877,030              10,003    0.54%
 energy                                1,121,962        1,150,276              28,314    2.52%
 energy_ewald                          893,271          892,894                  -377   -0.04%
 energy_ewald                          1,569,556        1,568,893                -663   -0.04%
 energy_wolf                           495,860          492,966                -2,894   -0.58%
 energy_wolf                           743,434          745,482                 2,048    0.28%
 forces                                2,330,750        2,335,513               4,763    0.20%
 forces                                1,371,074        1,386,420              15,346    1.12%
 forces_ewald                          24,839,272       16,027,092         -8,812,180  -35.48%
 forces_ewald                          36,137,764       23,478,905        -12,658,859  -35.03%
 forces_wolf                           669,831          689,711                19,880    2.97%
 forces_wolf                           999,795          1,004,455               4,660    0.47%
 virial                                2,721,826        2,755,670              33,844    1.24%
 virial                                1,447,188        1,456,317               9,129    0.63%
 virial_ewald                          55,581,508       48,793,951         -6,787,557  -12.21%
 virial_ewald                          80,431,205       69,717,329        -10,713,876  -13.32%
 virial_wolf                           667,301          666,629                  -672   -0.10%
 virial_wolf                           993,402          998,172                 4,770    0.48%

86b59d20 Fix doc theme

 name                                  bench_5 ns/iter  bench_2 ns/iter  diff ns/iter   diff %
 cache_move_all_rigid_molecules        1,048,791        1,054,377               5,586    0.53%
 cache_move_all_rigid_molecules_ewald  8,629,355        8,552,638             -76,717   -0.89%
 cache_move_all_rigid_molecules_wolf   8,226,147        8,184,826             -41,321   -0.50%
 cache_move_particle                   247,546          248,143                   597    0.24%
 cache_move_particle_ewald             437,379          435,416                -1,963   -0.45%
 cache_move_particle_wolf              108,623          108,650                    27    0.02%
 cache_move_particles                  348,710          332,888               -15,822   -4.54%
 cache_move_particles_ewald            888,992          895,348                 6,356    0.71%
 cache_move_particles_wolf             483,873          477,639                -6,234   -1.29%
 energy                                1,867,027        1,851,818             -15,209   -0.81%
 energy                                1,121,962        1,137,310              15,348    1.37%
 energy_ewald                          893,271          893,603                   332    0.04%
 energy_ewald                          1,569,556        1,569,784                 228    0.01%
 energy_wolf                           495,860          493,231                -2,629   -0.53%
 energy_wolf                           743,434          745,912                 2,478    0.33%
 forces                                2,330,750        2,359,829              29,079    1.25%
 forces                                1,371,074        1,376,931               5,857    0.43%
 forces_ewald                          24,839,272       16,040,822         -8,798,450  -35.42%
 forces_ewald                          36,137,764       23,506,037        -12,631,727  -34.95%
 forces_wolf                           669,831          670,102                   271    0.04%
 forces_wolf                           999,795          1,008,427               8,632    0.86%
 virial                                2,721,826        2,737,644              15,818    0.58%
 virial                                1,447,188        1,452,972               5,784    0.40%
 virial_ewald                          55,581,508       48,244,003         -7,337,505  -13.20%
 virial_ewald                          80,431,205       69,945,180        -10,486,025  -13.04%
 virial_wolf                           667,301          666,396                  -905   -0.14%
 virial_wolf                           993,402          1,008,907              15,505    1.56%

431fca20 Reorganise tests data files

 name                                  bench_5 ns/iter  bench_3 ns/iter  diff ns/iter   diff %
 cache_move_all_rigid_molecules        1,048,791        1,054,835               6,044    0.58%
 cache_move_all_rigid_molecules_ewald  8,629,355        8,526,568            -102,787   -1.19%
 cache_move_all_rigid_molecules_wolf   8,226,147        8,394,037             167,890    2.04%
 cache_move_particle                   247,546          249,426                 1,880    0.76%
 cache_move_particle_ewald             437,379          446,141                 8,762    2.00%
 cache_move_particle_wolf              108,623          108,561                   -62   -0.06%
 cache_move_particles                  348,710          332,382               -16,328   -4.68%
 cache_move_particles_ewald            888,992          890,183                 1,191    0.13%
 cache_move_particles_wolf             483,873          485,480                 1,607    0.33%
 energy                                1,867,027        1,845,482             -21,545   -1.15%
 energy                                1,121,962        1,135,801              13,839    1.23%
 energy_ewald                          893,271          917,010                23,739    2.66%
 energy_ewald                          1,569,556        1,566,913              -2,643   -0.17%
 energy_wolf                           495,860          498,872                 3,012    0.61%
 energy_wolf                           743,434          744,531                 1,097    0.15%
 forces                                2,330,750        2,391,893              61,143    2.62%
 forces                                1,371,074        1,386,450              15,376    1.12%
 forces_ewald                          24,839,272       16,148,511         -8,690,761  -34.99%
 forces_ewald                          36,137,764       23,562,061        -12,575,703  -34.80%
 forces_wolf                           669,831          688,892                19,061    2.85%
 forces_wolf                           999,795          1,002,385               2,590    0.26%
 virial                                2,721,826        2,787,188              65,362    2.40%
 virial                                1,447,188        1,461,232              14,044    0.97%
 virial_ewald                          55,581,508       48,773,729         -6,807,779  -12.25%
 virial_ewald                          80,431,205       69,875,874        -10,555,331  -13.12%
 virial_wolf                           667,301          667,179                  -122   -0.02%
 virial_wolf                           993,402          993,855                   453    0.05%

1adba6a8 Check averaged values in NPT simulations

 name                                  bench_5 ns/iter  bench_4 ns/iter  diff ns/iter   diff %
 cache_move_all_rigid_molecules        1,048,791        1,030,971             -17,820   -1.70%
 cache_move_all_rigid_molecules_ewald  8,629,355        8,623,266              -6,089   -0.07%
 cache_move_all_rigid_molecules_wolf   8,226,147        8,256,483              30,336    0.37%
 cache_move_particle                   247,546          247,687                   141    0.06%
 cache_move_particle_ewald             437,379          435,319                -2,060   -0.47%
 cache_move_particle_wolf              108,623          108,779                   156    0.14%
 cache_move_particles                  348,710          349,600                   890    0.26%
 cache_move_particles_ewald            888,992          902,641                13,649    1.54%
 cache_move_particles_wolf             483,873          476,859                -7,014   -1.45%
 energy                                1,867,027        1,867,628                 601    0.03%
 energy                                1,121,962        1,130,489               8,527    0.76%
 energy_ewald                          893,271          892,416                  -855   -0.10%
 energy_ewald                          1,569,556        1,577,011               7,455    0.47%
 energy_wolf                           495,860          495,378                  -482   -0.10%
 energy_wolf                           743,434          737,730                -5,704   -0.77%
 forces                                2,330,750        2,359,160              28,410    1.22%
 forces                                1,371,074        1,411,288              40,214    2.93%
 forces_ewald                          24,839,272       18,819,691         -6,019,581  -24.23%
 forces_ewald                          36,137,764       27,880,167         -8,257,597  -22.85%
 forces_wolf                           669,831          671,474                 1,643    0.25%
 forces_wolf                           999,795          1,006,033               6,238    0.62%
 virial                                2,721,826        2,725,184               3,358    0.12%
 virial                                1,447,188        1,462,926              15,738    1.09%
 virial_ewald                          55,581,508       48,578,952         -7,002,556  -12.60%
 virial_ewald                          80,431,205       71,367,255         -9,063,950  -11.27%
 virial_wolf                           667,301          722,313                55,012    8.24%
 virial_wolf                           993,402          992,581                  -821   -0.08%

Individual benchmarks
83ba3acc Remove redundant multiplications

running 4 tests
test cache_move_particle ... bench:     243,459 ns/iter (+/- 34,552)
test energy              ... bench:   1,845,181 ns/iter (+/- 98,121)
test forces              ... bench:   2,324,394 ns/iter (+/- 35,180)
test virial              ... bench:   2,735,746 ns/iter (+/- 223,947)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     433,396 ns/iter (+/- 17,083)
test cache_move_particle_wolf  ... bench:     108,037 ns/iter (+/- 17,843)
test energy_ewald              ... bench:     892,938 ns/iter (+/- 107,971)
test energy_wolf               ... bench:     493,920 ns/iter (+/- 2,946)
test forces_ewald              ... bench:  15,851,357 ns/iter (+/- 930,903)
test forces_wolf               ... bench:     669,593 ns/iter (+/- 86,871)
test virial_ewald              ... bench:  48,123,076 ns/iter (+/- 2,550,084)
test virial_wolf               ... bench:     665,879 ns/iter (+/- 2,158)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,068,326 ns/iter (+/- 400,209)
test cache_move_particles           ... bench:     350,952 ns/iter (+/- 35,929)
test energy                         ... bench:   1,131,648 ns/iter (+/- 217,930)
test forces                         ... bench:   1,365,615 ns/iter (+/- 3,788)
test virial                         ... bench:   1,686,853 ns/iter (+/- 753,876)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,487,543 ns/iter (+/- 191,638)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,143,731 ns/iter (+/- 1,276,731)
test cache_move_particles_ewald           ... bench:     886,406 ns/iter (+/- 62,415)
test cache_move_particles_wolf            ... bench:     484,315 ns/iter (+/- 49,691)
test energy_ewald                         ... bench:   1,568,268 ns/iter (+/- 76,433)
test energy_wolf                          ... bench:     748,141 ns/iter (+/- 49,557)
test forces_ewald                         ... bench:  23,504,295 ns/iter (+/- 833,405)
test forces_wolf                          ... bench:   1,009,927 ns/iter (+/- 94,796)
test virial_ewald                         ... bench:  71,771,915 ns/iter (+/- 9,232,263)
test virial_wolf                          ... bench:   1,005,435 ns/iter (+/- 53,957)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

f6e042dc Refactor similar loops between virial and force in kspace for Ewald

running 4 tests
test cache_move_particle ... bench:     265,180 ns/iter (+/- 33,047)
test energy              ... bench:   1,877,030 ns/iter (+/- 261,516)
test forces              ... bench:   2,335,513 ns/iter (+/- 87,022)
test virial              ... bench:   2,755,670 ns/iter (+/- 164,120)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     444,048 ns/iter (+/- 17,261)
test cache_move_particle_wolf  ... bench:     107,925 ns/iter (+/- 5,076)
test energy_ewald              ... bench:     892,894 ns/iter (+/- 9,278)
test energy_wolf               ... bench:     492,966 ns/iter (+/- 17,825)
test forces_ewald              ... bench:  16,027,092 ns/iter (+/- 1,632,982)
test forces_wolf               ... bench:     689,711 ns/iter (+/- 4,496)
test virial_ewald              ... bench:  48,793,951 ns/iter (+/- 1,241,520)
test virial_wolf               ... bench:     666,629 ns/iter (+/- 195,266)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,063,505 ns/iter (+/- 108,751)
test cache_move_particles           ... bench:     335,958 ns/iter (+/- 8,215)
test energy                         ... bench:   1,150,276 ns/iter (+/- 42,087)
test forces                         ... bench:   1,386,420 ns/iter (+/- 158,131)
test virial                         ... bench:   1,456,317 ns/iter (+/- 28,167)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,664,251 ns/iter (+/- 604,185)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,317,296 ns/iter (+/- 203,205)
test cache_move_particles_ewald           ... bench:     887,153 ns/iter (+/- 27,454)
test cache_move_particles_wolf            ... bench:     479,597 ns/iter (+/- 13,215)
test energy_ewald                         ... bench:   1,568,893 ns/iter (+/- 17,678)
test energy_wolf                          ... bench:     745,482 ns/iter (+/- 10,125)
test forces_ewald                         ... bench:  23,478,905 ns/iter (+/- 257,062)
test forces_wolf                          ... bench:   1,004,455 ns/iter (+/- 20,967)
test virial_ewald                         ... bench:  69,717,329 ns/iter (+/- 3,409,107)
test virial_wolf                          ... bench:     998,172 ns/iter (+/- 9,886)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

86b59d20 Fix doc theme

running 4 tests
test cache_move_particle ... bench:     248,143 ns/iter (+/- 7,979)
test energy              ... bench:   1,851,818 ns/iter (+/- 22,537)
test forces              ... bench:   2,359,829 ns/iter (+/- 50,206)
test virial              ... bench:   2,737,644 ns/iter (+/- 45,414)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     435,416 ns/iter (+/- 8,278)
test cache_move_particle_wolf  ... bench:     108,650 ns/iter (+/- 9,477)
test energy_ewald              ... bench:     893,603 ns/iter (+/- 29,617)
test energy_wolf               ... bench:     493,231 ns/iter (+/- 18,874)
test forces_ewald              ... bench:  16,040,822 ns/iter (+/- 162,634)
test forces_wolf               ... bench:     670,102 ns/iter (+/- 15,662)
test virial_ewald              ... bench:  48,244,003 ns/iter (+/- 1,155,711)
test virial_wolf               ... bench:     666,396 ns/iter (+/- 22,109)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,054,377 ns/iter (+/- 67,115)
test cache_move_particles           ... bench:     332,888 ns/iter (+/- 4,662)
test energy                         ... bench:   1,137,310 ns/iter (+/- 25,255)
test forces                         ... bench:   1,376,931 ns/iter (+/- 38,037)
test virial                         ... bench:   1,452,972 ns/iter (+/- 50,014)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,552,638 ns/iter (+/- 126,640)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,184,826 ns/iter (+/- 85,879)
test cache_move_particles_ewald           ... bench:     895,348 ns/iter (+/- 31,725)
test cache_move_particles_wolf            ... bench:     477,639 ns/iter (+/- 14,825)
test energy_ewald                         ... bench:   1,569,784 ns/iter (+/- 36,734)
test energy_wolf                          ... bench:     745,912 ns/iter (+/- 10,364)
test forces_ewald                         ... bench:  23,506,037 ns/iter (+/- 1,320,212)
test forces_wolf                          ... bench:   1,008,427 ns/iter (+/- 21,905)
test virial_ewald                         ... bench:  69,945,180 ns/iter (+/- 3,061,051)
test virial_wolf                          ... bench:   1,008,907 ns/iter (+/- 36,878)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

431fca20 Reorganise tests data files

running 4 tests
test cache_move_particle ... bench:     249,426 ns/iter (+/- 23,865)
test energy              ... bench:   1,845,482 ns/iter (+/- 56,746)
test forces              ... bench:   2,391,893 ns/iter (+/- 252,036)
test virial              ... bench:   2,787,188 ns/iter (+/- 120,721)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     446,141 ns/iter (+/- 65,947)
test cache_move_particle_wolf  ... bench:     108,561 ns/iter (+/- 5,460)
test energy_ewald              ... bench:     917,010 ns/iter (+/- 13,121)
test energy_wolf               ... bench:     498,872 ns/iter (+/- 12,828)
test forces_ewald              ... bench:  16,148,511 ns/iter (+/- 464,177)
test forces_wolf               ... bench:     688,892 ns/iter (+/- 51,190)
test virial_ewald              ... bench:  48,773,729 ns/iter (+/- 2,536,104)
test virial_wolf               ... bench:     667,179 ns/iter (+/- 33,023)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,054,835 ns/iter (+/- 66,389)
test cache_move_particles           ... bench:     332,382 ns/iter (+/- 5,429)
test energy                         ... bench:   1,135,801 ns/iter (+/- 29,895)
test forces                         ... bench:   1,386,450 ns/iter (+/- 49,232)
test virial                         ... bench:   1,461,232 ns/iter (+/- 26,275)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,526,568 ns/iter (+/- 136,808)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,394,037 ns/iter (+/- 124,331)
test cache_move_particles_ewald           ... bench:     890,183 ns/iter (+/- 69,337)
test cache_move_particles_wolf            ... bench:     485,480 ns/iter (+/- 47,230)
test energy_ewald                         ... bench:   1,566,913 ns/iter (+/- 29,022)
test energy_wolf                          ... bench:     744,531 ns/iter (+/- 41,000)
test forces_ewald                         ... bench:  23,562,061 ns/iter (+/- 333,703)
test forces_wolf                          ... bench:   1,002,385 ns/iter (+/- 13,683)
test virial_ewald                         ... bench:  69,875,874 ns/iter (+/- 3,315,945)
test virial_wolf                          ... bench:     993,855 ns/iter (+/- 13,628)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

1adba6a8 Check averaged values in NPT simulations

running 4 tests
test cache_move_particle ... bench:     247,687 ns/iter (+/- 4,942)
test energy              ... bench:   1,867,628 ns/iter (+/- 43,722)
test forces              ... bench:   2,359,160 ns/iter (+/- 185,513)
test virial              ... bench:   2,725,184 ns/iter (+/- 176,602)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     435,319 ns/iter (+/- 7,615)
test cache_move_particle_wolf  ... bench:     108,779 ns/iter (+/- 6,663)
test energy_ewald              ... bench:     892,416 ns/iter (+/- 41,480)
test energy_wolf               ... bench:     495,378 ns/iter (+/- 21,121)
test forces_ewald              ... bench:  18,819,691 ns/iter (+/- 349,827)
test forces_wolf               ... bench:     671,474 ns/iter (+/- 10,152)
test virial_ewald              ... bench:  48,578,952 ns/iter (+/- 755,072)
test virial_wolf               ... bench:     722,313 ns/iter (+/- 17,008)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,030,971 ns/iter (+/- 32,699)
test cache_move_particles           ... bench:     349,600 ns/iter (+/- 16,783)
test energy                         ... bench:   1,130,489 ns/iter (+/- 33,039)
test forces                         ... bench:   1,411,288 ns/iter (+/- 52,114)
test virial                         ... bench:   1,462,926 ns/iter (+/- 124,014)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,623,266 ns/iter (+/- 981,856)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,256,483 ns/iter (+/- 233,660)
test cache_move_particles_ewald           ... bench:     902,641 ns/iter (+/- 143,875)
test cache_move_particles_wolf            ... bench:     476,859 ns/iter (+/- 17,231)
test energy_ewald                         ... bench:   1,577,011 ns/iter (+/- 34,006)
test energy_wolf                          ... bench:     737,730 ns/iter (+/- 9,947)
test forces_ewald                         ... bench:  27,880,167 ns/iter (+/- 819,243)
test forces_wolf                          ... bench:   1,006,033 ns/iter (+/- 35,293)
test virial_ewald                         ... bench:  71,367,255 ns/iter (+/- 3,592,527)
test virial_wolf                          ... bench:     992,581 ns/iter (+/- 19,182)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

5b523acb We only compute energy for the big nacl crystal with Ewald

running 4 tests
test cache_move_particle ... bench:     247,546 ns/iter (+/- 7,426)
test energy              ... bench:   1,867,027 ns/iter (+/- 50,602)
test forces              ... bench:   2,330,750 ns/iter (+/- 39,524)
test virial              ... bench:   2,721,826 ns/iter (+/- 40,518)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     437,379 ns/iter (+/- 10,066)
test cache_move_particle_wolf  ... bench:     108,623 ns/iter (+/- 8,617)
test energy_ewald              ... bench:     893,271 ns/iter (+/- 27,187)
test energy_wolf               ... bench:     495,860 ns/iter (+/- 16,242)
test forces_ewald              ... bench:  24,839,272 ns/iter (+/- 315,055)
test forces_wolf               ... bench:     669,831 ns/iter (+/- 23,725)
test virial_ewald              ... bench:  55,581,508 ns/iter (+/- 872,243)
test virial_wolf               ... bench:     667,301 ns/iter (+/- 63,735)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,048,791 ns/iter (+/- 87,630)
test cache_move_particles           ... bench:     348,710 ns/iter (+/- 23,115)
test energy                         ... bench:   1,121,962 ns/iter (+/- 16,777)
test forces                         ... bench:   1,371,074 ns/iter (+/- 25,631)
test virial                         ... bench:   1,447,188 ns/iter (+/- 43,271)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,629,355 ns/iter (+/- 447,702)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,226,147 ns/iter (+/- 137,852)
test cache_move_particles_ewald           ... bench:     888,992 ns/iter (+/- 40,106)
test cache_move_particles_wolf            ... bench:     483,873 ns/iter (+/- 42,133)
test energy_ewald                         ... bench:   1,569,556 ns/iter (+/- 114,380)
test energy_wolf                          ... bench:     743,434 ns/iter (+/- 89,231)
test forces_ewald                         ... bench:  36,137,764 ns/iter (+/- 868,477)
test forces_wolf                          ... bench:     999,795 ns/iter (+/- 39,298)
test virial_ewald                         ... bench:  80,431,205 ns/iter (+/- 973,992)
test virial_wolf                          ... bench:     993,402 ns/iter (+/- 33,392)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

Right above is an example of the formatting we could have, what do you think about it ?
Setting this up for PRs is a little painful. We need Github credentials to authenticate. The best way to give them to the build is through environment variables. The problem is that for security reasons Travis CI won't pass these encrypted environment variables to builds initiated from forks, so for example we can not authenticate to Github from builds initiated by my PRs.
One solution would be to run the benchmarks on the commit builds (and consequently on each user's personal CI), but I don't find this great since everyone would have to set up his own Travis CI with Github credentials. I'll take a little break from this one because I'm starting to bang my head on the walls, if you have any comment/idea in the meantine I'd be happy to hear them :)

I like the formatting here, nice and readable!
I would change Comparison benchmarks to Comparing to <sha1> or better Comparing to master (<sha1>).
Why do we need Github credentials exactly ? To post messages or to read/get the PR comment and look for @lumol-bot message ?
I have a few questions:

Do we always want to run benchmarks for all separated commits? How about running it for master and the whole PR?
If we go the commit message way, I'd like to bikeshed the message: __TRAVIS_RUN_BENCHES looks ugly, how about LUMOL_RUN_BENCHES? Or like the [ci skip] message, we might use [lumol bench <n>] here.

Also, don't use @bot, as this is a real github user (who might get a little spammed ...) We may want to create a separated github user for this if/when we got this way.

Why do we need Github credentials exactly ? To post messages or to read/get the PR comment and look for @lumol-bot message ?

Github API has limits rate set on a per IP basis for unauthenticated requests, so it's impossible to make any unauthenticated requests from Travis. So this is needed both for retrieving the PR message and posting the comment.

Do we always want to run benchmarks for all separated commits? How about running it for master and the whole PR?

When I do optimization stuff I try to make really atomic commits, and benching them separately is really good for knowing what works and what does not (because let's be honest, I have no idea what I'm doing). However comparing to master also makes sense. But I do agree that master should always be included, and the other benches compared to it.

__TRAVIS_RUN_BENCHES looks ugly, how about LUMOL_RUN_BENCHES? Or like the [ci skip] message, we might use [lumol bench ] here.

Let's go with [lumol bench <n>].

we might want to see how danger works

They say "you should ensure Display value in build log enabled" in their doc for it to work with fork PRs, which means the credentials will be available publicly, this seems like incredibly stupid to ask your users to do that. For example on this build log you can see export GITHUB_USER_NAME=AntoineWDG, because I checked this.
If we use an account especially for this this is not a huge issue because it would have not have more access rights than anyone on Github, but someone could still log in to the account and do anything with our identity, are you OK with that ?

Anyway we will need a dedicated bot account, could you create it please ?

@Luthaf OK then, could you set the GITHUB_USER_TOKEN env var in Travis CI (and mark it as OK to display) if you decide it's OK please ?

Done. I went for a public access only token (read only token), tell me if your need a bigger scope. I could not find with which scope the comment/read capacities where associated.
Should we name the tokens LUMOL_BOT_GH_USERNAME and LUMOL_BOT_GH_TOKEN instead?

Should we name the tokens LUMOL_BOT_GH_USERNAME and LUMOL_BOT_GH_TOKEN instead?

Yes sure. I only need the public_repo scope.

I updated the scope to public_repo, let's test it!

Comparing to master (dbe819f5)
Individual benchmarks
dbe819f5 Merge pull request #77 from lumol-org/fix-merge-molecules

Comparing to master (740eee07)
Individual benchmarks
740eee07 Use fixed RNG seeds in benchmarks

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 4 tests
test cache_move_particle_wolf  ... bench:     106,768 ns/iter (+/- 4,622)
test energy_wolf               ... bench:     494,512 ns/iter (+/- 30,207)
test forces_wolf               ... bench:     671,044 ns/iter (+/- 11,177)
test virial_wolf               ... bench:     666,045 ns/iter (+/- 22,759)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 5 tests
test cache_move_all_rigid_molecules_wolf  ... bench:   8,186,774 ns/iter (+/- 342,383)
test cache_move_particles_wolf            ... bench:     481,688 ns/iter (+/- 30,577)
test energy_wolf                          ... bench:     745,504 ns/iter (+/- 27,685)
test forces_wolf                          ... bench:   1,001,555 ns/iter (+/- 38,883)
test virial_wolf                          ... bench:     991,917 ns/iter (+/- 39,628)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

Comparing to master (740eee07)
Individual benchmarks
740eee07 Use fixed RNG seeds in benchmarks

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 4 tests
test cache_move_particle_wolf  ... bench:     108,154 ns/iter (+/- 22,709)
test energy_wolf               ... bench:     494,228 ns/iter (+/- 19,271)
test forces_wolf               ... bench:     717,298 ns/iter (+/- 34,300)
test virial_wolf               ... bench:     669,146 ns/iter (+/- 12,791)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 5 tests
test cache_move_all_rigid_molecules_wolf  ... bench:   8,264,642 ns/iter (+/- 259,788)
test cache_move_particles_wolf            ... bench:     482,560 ns/iter (+/- 23,143)
test energy_wolf                          ... bench:     743,904 ns/iter (+/- 14,701)
test forces_wolf                          ... bench:   1,014,024 ns/iter (+/- 27,428)
test virial_wolf                          ... bench:   1,003,996 ns/iter (+/- 26,946)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

Comparing to master (740eee07)
7c0a36b0 Implement PR comments

 name                                 bench_740eee07.txt ns/iter  bench_7c0a36b0.txt ns/iter  diff ns/iter  diff %
 cache_move_all_rigid_molecules_wolf  8,195,451                   8,448,943                        253,492   3.09%
 cache_move_particle_wolf             106,899                     109,847                            2,948   2.76%
 cache_move_particles_wolf            488,126                     541,631                           53,505  10.96%
 energy_wolf                          495,961                     493,795                           -2,166  -0.44%
 energy_wolf                          742,274                     1,011,064                        268,790  36.21%
 forces_wolf                          668,658                     673,006                            4,348   0.65%
 forces_wolf                          1,014,315                   1,190,402                        176,087  17.36%
 virial_wolf                          663,832                     664,446                              614   0.09%
 virial_wolf                          995,211                     1,166,213                        171,002  17.18%

24f01b7c Implement PR comments

 name                                 bench_740eee07.txt ns/iter  bench_24f01b7c.txt ns/iter  diff ns/iter  diff %
 cache_move_all_rigid_molecules_wolf  8,195,451                   8,176,657                        -18,794  -0.23%
 cache_move_particle_wolf             106,899                     111,416                            4,517   4.23%
 cache_move_particles_wolf            488,126                     478,254                           -9,872  -2.02%
 energy_wolf                          495,961                     497,991                            2,030   0.41%
 energy_wolf                          742,274                     747,936                            5,662   0.76%
 forces_wolf                          668,658                     689,114                           20,456   3.06%
 forces_wolf                          1,014,315                   1,001,908                        -12,407  -1.22%
 virial_wolf                          663,832                     686,189                           22,357   3.37%
 virial_wolf                          995,211                     1,003,051                          7,840   0.79%

Individual benchmarks
7c0a36b0 Implement PR comments

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 4 tests
test cache_move_particle_wolf  ... bench:     109,847 ns/iter (+/- 3,980)
test energy_wolf               ... bench:     493,795 ns/iter (+/- 31,098)
test forces_wolf               ... bench:     673,006 ns/iter (+/- 41,723)
test virial_wolf               ... bench:     664,446 ns/iter (+/- 19,608)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 5 tests
test cache_move_all_rigid_molecules_wolf  ... bench:   8,448,943 ns/iter (+/- 1,977,586)
test cache_move_particles_wolf            ... bench:     541,631 ns/iter (+/- 321,513)
test energy_wolf                          ... bench:   1,011,064 ns/iter (+/- 371,001)
test forces_wolf                          ... bench:   1,190,402 ns/iter (+/- 542,622)
test virial_wolf                          ... bench:   1,166,213 ns/iter (+/- 366,123)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

24f01b7c Implement PR comments

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 4 tests
test cache_move_particle_wolf  ... bench:     111,416 ns/iter (+/- 45,389)
test energy_wolf               ... bench:     497,991 ns/iter (+/- 48,160)
test forces_wolf               ... bench:     689,114 ns/iter (+/- 206,052)
test virial_wolf               ... bench:     686,189 ns/iter (+/- 127,172)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 5 tests
test cache_move_all_rigid_molecules_wolf  ... bench:   8,176,657 ns/iter (+/- 1,162,426)
test cache_move_particles_wolf            ... bench:     478,254 ns/iter (+/- 19,013)
test energy_wolf                          ... bench:     747,936 ns/iter (+/- 20,472)
test forces_wolf                          ... bench:   1,001,908 ns/iter (+/- 13,929)
test virial_wolf                          ... bench:   1,003,051 ns/iter (+/- 27,247)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

740eee07 Use fixed RNG seeds in benchmarks

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 4 tests
test cache_move_particle_wolf  ... bench:     106,899 ns/iter (+/- 5,280)
test energy_wolf               ... bench:     495,961 ns/iter (+/- 20,718)
test forces_wolf               ... bench:     668,658 ns/iter (+/- 28,630)
test virial_wolf               ... bench:     663,832 ns/iter (+/- 46,067)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 5 tests
test cache_move_all_rigid_molecules_wolf  ... bench:   8,195,451 ns/iter (+/- 238,196)
test cache_move_particles_wolf            ... bench:     488,126 ns/iter (+/- 33,823)
test energy_wolf                          ... bench:     742,274 ns/iter (+/- 30,518)
test forces_wolf                          ... bench:   1,014,315 ns/iter (+/- 49,417)
test virial_wolf                          ... bench:     995,211 ns/iter (+/- 23,214)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

There is a pretty huge -25% on the two first ones for one energy_ewald computation that has no reason to be there, this is worrying.
Do you prefer the version with the threshold or without ?
Everything in here appears twice because the benchmarks are run on stable and on beta, do we keep it this way or keep only stable ?

I think we should keep the benchmarks on stable only, or even in a separated builder. How long do they take to run? And I prefer the version with threshold, as it is less noisy.
Could you also add a comment like "latest commit" first on the report?

There is a pretty huge -25% on the two first ones for one energy_ewald computation that has no reason to be there, this is worrying.

Yes, definitely. Is this on beta?

How long do they take to run?

~ 7 minutes (there are 3 empty runs in the beginning to warm stuff up, so it's roughly 1 minute per benchmark run)

Could you also add a comment like "latest commit" first on the report?

I don't understand what you mean here.

Yes, definitely. Is this on beta?

There one with -25%, the other -17%, I can't tell which is which (beta or stable), in both cases this is big.

I don't understand what you mean here.

Wrong quote position ... I meant adding a comment that say "latest commit first" where there is threshold=2 curently.

Yep, Travis seems unreliable for benchmarks ... Here we have 80% differences =/

Well I think this is time to accept that Travis CI won't do the trick for benchmarks.
Even if we do get some of the grants you mentioned above, they would involve quite a lot of devops effort from one of use, which is not great either.
I think we will have to make do with running benchmarks on our machine for now. We can still use the script as an easier way to run them, and the PR commenting part as a way to share the results, what do you think ?

We can still use the script as an easier way to run them, and the PR commenting part as a way to share the results, what do you think ?

What would the script give compared to cargo bench? From my understanding it allow to run benchmarks multiple time, on all the commits one by one, is this right?
I am not sure I want to have the automatic PR commenting in this case (having a token on Travis is something, distributing it to all users is another). We could have the script generate markdown that one can copy/paste to github though.

From my understanding it allow to run benchmarks multiple time, on all the commits one by one, is this right?

Exactly. This would be a CLI tool with an interface akin to this:
run-benchmarks.py n_commits out_directory [--pr-id]

If the PR id is given, this would post the formatted message as above in the PR thread, but using the credentials of the user (fetched in environment variables) to post the comment, so we would not need to use the lumol bot.

having a token on Travis is something, distributing it to all users is another

I'm nitpicking here, but this is virtually the same thing, the token being publicly available on Travis. But not needing this in the end is a good thing :smile: .

I just realized I had actually commented out the line that ran the warmup and forgot to put it back. I don't think this accounts for the huge variations we saw, but it's worth trying.

Oh cr*p this is actually much more stable !

Comparing to master (0649f740)
using --threshold 2
79d20174 Add variance to benchcmp

 name                                 0649f740.txt ns/iter     79d20174.txt ns/iter     diff ns/iter  diff %
 cache_move_all_rigid_molecules_wolf  8,173,395 (+/- 58485)    8,430,237 (+/- 1275759)       256,842   3.14%
 cache_move_particle                  243,691 (+/- 19875)      271,639 (+/- 94563)            27,948  11.47%
 cache_move_particle_ewald            450,443 (+/- 364920)     441,248 (+/- 94888)            -9,195  -2.04%
 energy_wolf                          492,887 (+/- 1379)       504,601 (+/- 34495)            11,714   2.38%
 forces_ewald                         23,352,444 (+/- 866961)  24,481,143 (+/- 877246)     1,128,699   4.83%

b63bb9d8 Add check for stable rust

 name                       0649f740.txt ns/iter   b63bb9d8.txt ns/iter    diff ns/iter  diff %
 cache_move_particle_ewald  450,443 (+/- 364920)   434,499 (+/- 138753)         -15,944  -3.54%
 cache_move_particles       335,250 (+/- 68355)    354,752 (+/- 36597)           19,502   5.82%
 energy_ewald               1,619,654 (+/- 36469)  1,568,459 (+/- 105056)       -51,195  -3.16%
 forces_wolf                671,483 (+/- 16467)    725,257 (+/- 6735)            53,774   8.01%
 virial_wolf                663,301 (+/- 2261)     740,739 (+/- 270570)          77,438  11.67%

4be925fd Implement PR comments

 name                       0649f740.txt ns/iter     4be925fd.txt ns/iter      diff ns/iter  diff %
 cache_move_particle_ewald  450,443 (+/- 364920)     433,321 (+/- 8971)             -17,122  -3.80%
 cache_move_particles       335,250 (+/- 68355)      352,363 (+/- 10650)             17,113   5.10%
 energy_ewald               1,619,654 (+/- 36469)    1,578,160 (+/- 13450)          -41,494  -2.56%
 virial_ewald               47,923,709 (+/- 931855)  48,916,198 (+/- 1362365)       992,489   2.07%

Individual benchmarks
79d20174 Add variance to benchcmp

running 4 tests
test cache_move_particle ... bench:     271,639 ns/iter (+/- 94,563)
test energy              ... bench:   1,873,697 ns/iter (+/- 94,144)
test forces              ... bench:   2,329,765 ns/iter (+/- 19,188)
test virial              ... bench:   2,746,759 ns/iter (+/- 164,609)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     441,248 ns/iter (+/- 94,888)
test cache_move_particle_wolf  ... bench:     108,084 ns/iter (+/- 6,974)
test energy_ewald              ... bench:     894,603 ns/iter (+/- 85,330)
test energy_wolf               ... bench:     504,601 ns/iter (+/- 34,495)
test forces_ewald              ... bench:  16,003,998 ns/iter (+/- 1,087,097)
test forces_wolf               ... bench:     670,509 ns/iter (+/- 11,154)
test virial_ewald              ... bench:  48,222,290 ns/iter (+/- 1,324,167)
test virial_wolf               ... bench:     663,143 ns/iter (+/- 12,171)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,039,571 ns/iter (+/- 52,437)
test cache_move_particles           ... bench:     334,875 ns/iter (+/- 37,745)
test energy                         ... bench:   1,134,013 ns/iter (+/- 37,950)
test forces                         ... bench:   1,388,588 ns/iter (+/- 57,335)
test virial                         ... bench:   1,455,766 ns/iter (+/- 31,640)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,535,146 ns/iter (+/- 645,312)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,430,237 ns/iter (+/- 1,275,759)
test cache_move_particles_ewald           ... bench:     887,057 ns/iter (+/- 61,611)
test cache_move_particles_wolf            ... bench:     489,180 ns/iter (+/- 150,278)
test energy_ewald                         ... bench:   1,648,780 ns/iter (+/- 55,872)
test energy_wolf                          ... bench:     756,277 ns/iter (+/- 31,874)
test forces_ewald                         ... bench:  24,481,143 ns/iter (+/- 877,246)
test forces_wolf                          ... bench:   1,015,588 ns/iter (+/- 172,199)
test virial_ewald                         ... bench:  69,951,667 ns/iter (+/- 4,785,082)
test virial_wolf                          ... bench:   1,008,212 ns/iter (+/- 23,683)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

b63bb9d8 Add check for stable rust

running 4 tests
test cache_move_particle ... bench:     242,725 ns/iter (+/- 17,575)
test energy              ... bench:   1,845,863 ns/iter (+/- 475,455)
test forces              ... bench:   2,339,963 ns/iter (+/- 287,398)
test virial              ... bench:   2,722,040 ns/iter (+/- 55,214)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     434,499 ns/iter (+/- 138,753)
test cache_move_particle_wolf  ... bench:     106,765 ns/iter (+/- 2,999)
test energy_ewald              ... bench:     892,332 ns/iter (+/- 26,930)
test energy_wolf               ... bench:     493,787 ns/iter (+/- 16,379)
test forces_ewald              ... bench:  16,128,355 ns/iter (+/- 966,860)
test forces_wolf               ... bench:     725,257 ns/iter (+/- 6,735)
test virial_ewald              ... bench:  48,658,211 ns/iter (+/- 2,923,812)
test virial_wolf               ... bench:     740,739 ns/iter (+/- 270,570)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,042,912 ns/iter (+/- 126,062)
test cache_move_particles           ... bench:     354,752 ns/iter (+/- 36,597)
test energy                         ... bench:   1,138,486 ns/iter (+/- 26,079)
test forces                         ... bench:   1,382,734 ns/iter (+/- 33,649)
test virial                         ... bench:   1,463,160 ns/iter (+/- 37,699)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,472,159 ns/iter (+/- 444,008)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,128,613 ns/iter (+/- 337,196)
test cache_move_particles_ewald           ... bench:     879,026 ns/iter (+/- 61,551)
test cache_move_particles_wolf            ... bench:     478,074 ns/iter (+/- 16,487)
test energy_ewald                         ... bench:   1,568,459 ns/iter (+/- 105,056)
test energy_wolf                          ... bench:     740,482 ns/iter (+/- 29,026)
test forces_ewald                         ... bench:  23,407,224 ns/iter (+/- 568,264)
test forces_wolf                          ... bench:   1,004,924 ns/iter (+/- 8,270)
test virial_ewald                         ... bench:  69,295,260 ns/iter (+/- 993,322)
test virial_wolf                          ... bench:     994,963 ns/iter (+/- 3,770)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

4be925fd Implement PR comments

running 4 tests
test cache_move_particle ... bench:     246,980 ns/iter (+/- 5,974)
test energy              ... bench:   1,842,460 ns/iter (+/- 7,737)
test forces              ... bench:   2,340,779 ns/iter (+/- 95,665)
test virial              ... bench:   2,727,450 ns/iter (+/- 90,871)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     433,321 ns/iter (+/- 8,971)
test cache_move_particle_wolf  ... bench:     107,999 ns/iter (+/- 3,008)
test energy_ewald              ... bench:     889,199 ns/iter (+/- 12,977)
test energy_wolf               ... bench:     495,457 ns/iter (+/- 6,627)
test forces_ewald              ... bench:  16,120,898 ns/iter (+/- 307,922)
test forces_wolf               ... bench:     674,665 ns/iter (+/- 26,620)
test virial_ewald              ... bench:  48,916,198 ns/iter (+/- 1,362,365)
test virial_wolf               ... bench:     665,757 ns/iter (+/- 849)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,046,555 ns/iter (+/- 37,391)
test cache_move_particles           ... bench:     352,363 ns/iter (+/- 10,650)
test energy                         ... bench:   1,135,845 ns/iter (+/- 79,091)
test forces                         ... bench:   1,392,387 ns/iter (+/- 33,546)
test virial                         ... bench:   1,452,434 ns/iter (+/- 61,049)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,540,879 ns/iter (+/- 325,073)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,262,129 ns/iter (+/- 31,663)
test cache_move_particles_ewald           ... bench:     888,392 ns/iter (+/- 23,838)
test cache_move_particles_wolf            ... bench:     483,860 ns/iter (+/- 16,523)
test energy_ewald                         ... bench:   1,578,160 ns/iter (+/- 13,450)
test energy_wolf                          ... bench:     745,339 ns/iter (+/- 18,339)
test forces_ewald                         ... bench:  23,513,206 ns/iter (+/- 69,867)
test forces_wolf                          ... bench:   1,012,485 ns/iter (+/- 17,301)
test virial_ewald                         ... bench:  69,476,741 ns/iter (+/- 1,033,449)
test virial_wolf                          ... bench:     993,676 ns/iter (+/- 10,061)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

0649f740 Merge pull request #134 from g-bauer/global_potential_cutoff

running 4 tests
test cache_move_particle ... bench:     243,691 ns/iter (+/- 19,875)
test energy              ... bench:   1,841,440 ns/iter (+/- 160,007)
test forces              ... bench:   2,318,739 ns/iter (+/- 63,535)
test virial              ... bench:   2,717,405 ns/iter (+/- 149,930)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     450,443 ns/iter (+/- 364,920)
test cache_move_particle_wolf  ... bench:     105,983 ns/iter (+/- 2,770)
test energy_ewald              ... bench:     891,624 ns/iter (+/- 7,221)
test energy_wolf               ... bench:     492,887 ns/iter (+/- 1,379)
test forces_ewald              ... bench:  15,922,388 ns/iter (+/- 215,625)
test forces_wolf               ... bench:     671,483 ns/iter (+/- 16,467)
test virial_ewald              ... bench:  47,923,709 ns/iter (+/- 931,855)
test virial_wolf               ... bench:     663,301 ns/iter (+/- 2,261)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,042,611 ns/iter (+/- 215,023)
test cache_move_particles           ... bench:     335,250 ns/iter (+/- 68,355)
test energy                         ... bench:   1,129,872 ns/iter (+/- 33,618)
test forces                         ... bench:   1,384,738 ns/iter (+/- 26,869)
test virial                         ... bench:   1,446,217 ns/iter (+/- 32,673)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,535,581 ns/iter (+/- 84,399)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,173,395 ns/iter (+/- 58,485)
test cache_move_particles_ewald           ... bench:     882,226 ns/iter (+/- 7,734)
test cache_move_particles_wolf            ... bench:     487,701 ns/iter (+/- 44,738)
test energy_ewald                         ... bench:   1,619,654 ns/iter (+/- 36,469)
test energy_wolf                          ... bench:     751,436 ns/iter (+/- 37,742)
test forces_ewald                         ... bench:  23,352,444 ns/iter (+/- 866,961)
test forces_wolf                          ... bench:   1,008,812 ns/iter (+/- 107,103)
test virial_ewald                         ... bench:  70,306,139 ns/iter (+/- 2,202,595)
test virial_wolf                          ... bench:   1,000,324 ns/iter (+/- 21,659)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

Comparing to master (0649f740)
using --threshold 2
79d20174 Add variance to benchcmp

 name                                 0649f740.txt ns/iter     79d20174.txt ns/iter     diff ns/iter  diff %
 cache_move_all_rigid_molecules_wolf  8,173,395 (+/- 58485)    8,430,237 (+/- 1275759)       256,842   3.14%
 cache_move_particle                  243,691 (+/- 19875)      271,639 (+/- 94563)            27,948  11.47%
 cache_move_particle_ewald            450,443 (+/- 364920)     441,248 (+/- 94888)            -9,195  -2.04%
 energy_wolf                          492,887 (+/- 1379)       504,601 (+/- 34495)            11,714   2.38%
 forces_ewald                         23,352,444 (+/- 866961)  24,481,143 (+/- 877246)     1,128,699   4.83%

b63bb9d8 Add check for stable rust

 name                       0649f740.txt ns/iter   b63bb9d8.txt ns/iter    diff ns/iter  diff %
 cache_move_particle_ewald  450,443 (+/- 364920)   434,499 (+/- 138753)         -15,944  -3.54%
 cache_move_particles       335,250 (+/- 68355)    354,752 (+/- 36597)           19,502   5.82%
 energy_ewald               1,619,654 (+/- 36469)  1,568,459 (+/- 105056)       -51,195  -3.16%
 forces_wolf                671,483 (+/- 16467)    725,257 (+/- 6735)            53,774   8.01%
 virial_wolf                663,301 (+/- 2261)     740,739 (+/- 270570)          77,438  11.67%

4be925fd Implement PR comments

 name                       0649f740.txt ns/iter     4be925fd.txt ns/iter      diff ns/iter  diff %
 cache_move_particle_ewald  450,443 (+/- 364920)     433,321 (+/- 8971)             -17,122  -3.80%
 cache_move_particles       335,250 (+/- 68355)      352,363 (+/- 10650)             17,113   5.10%
 energy_ewald               1,619,654 (+/- 36469)    1,578,160 (+/- 13450)          -41,494  -2.56%
 virial_ewald               47,923,709 (+/- 931855)  48,916,198 (+/- 1362365)       992,489   2.07%

Individual benchmarks
79d20174 Add variance to benchcmp

running 4 tests
test cache_move_particle ... bench:     271,639 ns/iter (+/- 94,563)
test energy              ... bench:   1,873,697 ns/iter (+/- 94,144)
test forces              ... bench:   2,329,765 ns/iter (+/- 19,188)
test virial              ... bench:   2,746,759 ns/iter (+/- 164,609)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     441,248 ns/iter (+/- 94,888)
test cache_move_particle_wolf  ... bench:     108,084 ns/iter (+/- 6,974)
test energy_ewald              ... bench:     894,603 ns/iter (+/- 85,330)
test energy_wolf               ... bench:     504,601 ns/iter (+/- 34,495)
test forces_ewald              ... bench:  16,003,998 ns/iter (+/- 1,087,097)
test forces_wolf               ... bench:     670,509 ns/iter (+/- 11,154)
test virial_ewald              ... bench:  48,222,290 ns/iter (+/- 1,324,167)
test virial_wolf               ... bench:     663,143 ns/iter (+/- 12,171)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,039,571 ns/iter (+/- 52,437)
test cache_move_particles           ... bench:     334,875 ns/iter (+/- 37,745)
test energy                         ... bench:   1,134,013 ns/iter (+/- 37,950)
test forces                         ... bench:   1,388,588 ns/iter (+/- 57,335)
test virial                         ... bench:   1,455,766 ns/iter (+/- 31,640)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,535,146 ns/iter (+/- 645,312)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,430,237 ns/iter (+/- 1,275,759)
test cache_move_particles_ewald           ... bench:     887,057 ns/iter (+/- 61,611)
test cache_move_particles_wolf            ... bench:     489,180 ns/iter (+/- 150,278)
test energy_ewald                         ... bench:   1,648,780 ns/iter (+/- 55,872)
test energy_wolf                          ... bench:     756,277 ns/iter (+/- 31,874)
test forces_ewald                         ... bench:  24,481,143 ns/iter (+/- 877,246)
test forces_wolf                          ... bench:   1,015,588 ns/iter (+/- 172,199)
test virial_ewald                         ... bench:  69,951,667 ns/iter (+/- 4,785,082)
test virial_wolf                          ... bench:   1,008,212 ns/iter (+/- 23,683)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

b63bb9d8 Add check for stable rust

running 4 tests
test cache_move_particle ... bench:     242,725 ns/iter (+/- 17,575)
test energy              ... bench:   1,845,863 ns/iter (+/- 475,455)
test forces              ... bench:   2,339,963 ns/iter (+/- 287,398)
test virial              ... bench:   2,722,040 ns/iter (+/- 55,214)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     434,499 ns/iter (+/- 138,753)
test cache_move_particle_wolf  ... bench:     106,765 ns/iter (+/- 2,999)
test energy_ewald              ... bench:     892,332 ns/iter (+/- 26,930)
test energy_wolf               ... bench:     493,787 ns/iter (+/- 16,379)
test forces_ewald              ... bench:  16,128,355 ns/iter (+/- 966,860)
test forces_wolf               ... bench:     725,257 ns/iter (+/- 6,735)
test virial_ewald              ... bench:  48,658,211 ns/iter (+/- 2,923,812)
test virial_wolf               ... bench:     740,739 ns/iter (+/- 270,570)

test result: ok. 0 passed; 0 failed; 0 ignored; 8 measured

running 5 tests
test cache_move_all_rigid_molecules ... bench:   1,042,912 ns/iter (+/- 126,062)
test cache_move_particles           ... bench:     354,752 ns/iter (+/- 36,597)
test energy                         ... bench:   1,138,486 ns/iter (+/- 26,079)
test forces                         ... bench:   1,382,734 ns/iter (+/- 33,649)
test virial                         ... bench:   1,463,160 ns/iter (+/- 37,699)

test result: ok. 0 passed; 0 failed; 0 ignored; 5 measured

running 10 tests
test cache_move_all_rigid_molecules_ewald ... bench:   8,472,159 ns/iter (+/- 444,008)
test cache_move_all_rigid_molecules_wolf  ... bench:   8,128,613 ns/iter (+/- 337,196)
test cache_move_particles_ewald           ... bench:     879,026 ns/iter (+/- 61,551)
test cache_move_particles_wolf            ... bench:     478,074 ns/iter (+/- 16,487)
test energy_ewald                         ... bench:   1,568,459 ns/iter (+/- 105,056)
test energy_wolf                          ... bench:     740,482 ns/iter (+/- 29,026)
test forces_ewald                         ... bench:  23,407,224 ns/iter (+/- 568,264)
test forces_wolf                          ... bench:   1,004,924 ns/iter (+/- 8,270)
test virial_ewald                         ... bench:  69,295,260 ns/iter (+/- 993,322)
test virial_wolf                          ... bench:     994,963 ns/iter (+/- 3,770)

test result: ok. 0 passed; 0 failed; 0 ignored; 10 measured

4be925fd Implement PR comments

running 4 tests
test cache_move_particle ... bench:     246,980 ns/iter (+/- 5,974)
test energy              ... bench:   1,842,460 ns/iter (+/- 7,737)
test forces              ... bench:   2,340,779 ns/iter (+/- 95,665)
test virial              ... bench:   2,727,450 ns/iter (+/- 90,871)

test result: ok. 0 passed; 0 failed; 0 ignored; 4 measured

running 0 tests

test result: ok. 0 passed; 0 failed; 0 ignored; 0 measured

running 8 tests
test cache_move_particle_ewald ... bench:     433,321 ns/iter (+/- 8,971)
test cache_move_particle_wolf  ... bench:     107,999 ns/iter (+/- 3,008)
test energy_ewald              ... bench:     889,199 ns/iter (+/- 12,977)
test energy_wolf               ... bench:     495,457 ns/iter (+/- 6,627)
test forces_ewald              ... bench:  16,120,898 ns/iter (+/- 307,922)
test forces_wolf               ... bench:     674,665 ns/iter (+/- 26,620)