From 80e96d8c9b8bcdf2df7bc5605c17e7b9de37a1df Mon Sep 17 00:00:00 2001 From: Ludwig Ahrens-Iwers Date: Thu, 13 Jun 2024 17:00:01 +0200 Subject: [PATCH] Bugfix electrode piston example --- .../electrode/piston/data.piston.final | 4064 ++++++++--------- examples/PACKAGES/electrode/piston/in.piston | 6 +- ...iston.g++.1 => log.22May2024.piston.g++.1} | 97 +- ...iston.g++.4 => log.22May2024.piston.g++.4} | 109 +- 4 files changed, 2147 insertions(+), 2129 deletions(-) rename examples/PACKAGES/electrode/piston/{log.1Dec2022.piston.g++.1 => log.22May2024.piston.g++.1} (64%) rename examples/PACKAGES/electrode/piston/{log.1Dec2022.piston.g++.4 => log.22May2024.piston.g++.4} (61%) diff --git a/examples/PACKAGES/electrode/piston/data.piston.final b/examples/PACKAGES/electrode/piston/data.piston.final index 8549261a3f..60570ec163 100644 --- a/examples/PACKAGES/electrode/piston/data.piston.final +++ b/examples/PACKAGES/electrode/piston/data.piston.final @@ -1,4 +1,4 @@ -LAMMPS data file via write_data, version 3 Nov 2022, timestep = 100000 +LAMMPS data file via write_data, version 7 Feb 2024, timestep = 100000, units = real 726 atoms 4 atom types @@ -35,732 +35,732 @@ Angle Coeffs # harmonic Atoms # full -49 25 2 0.008543040314262548 0 0 2.4018 0 0 0 -50 25 2 0.0160448240953976 1.4708 2.5475 2.4018 0 0 0 -51 26 2 -0.0079256875305239 0 5.0949 2.4018 0 0 0 -57 29 2 -0.005227878579680007 2.9416 0 2.4018 0 0 0 -58 29 2 0.01534182829253148 4.4124 2.5475 2.4018 0 0 0 -59 30 2 0.005249625623138609 2.9416 5.0949 2.4018 0 0 0 -676 242 3 -0.8476 2.819460981381933 5.027845836373835 5.552858700712285 1 0 0 -677 242 4 0.4238 3.6237064095951212 5.498057979630644 5.1894159030362905 1 0 0 -678 242 4 0.4238 3.0474931330566792 4.071918834795528 5.737806475295655 1 0 0 -709 253 3 -0.8476 3.326005069719568 2.1405935467748485 5.508189818283542 1 1 0 -195 81 4 0.4238 0.9649465875607126 4.340812162842168 5.657183047543541 0 0 0 -193 81 3 -0.8476 0.07822017262197362 3.9629228426194305 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677 676 678 +204 1 632 631 633 +205 1 401 400 402 +206 1 488 487 489 +207 1 161 160 162 +208 1 413 412 414 +209 1 554 553 555 +210 1 146 145 147 diff --git a/examples/PACKAGES/electrode/piston/in.piston b/examples/PACKAGES/electrode/piston/in.piston index 35b4790935..f277e7cebd 100644 --- a/examples/PACKAGES/electrode/piston/in.piston +++ b/examples/PACKAGES/electrode/piston/in.piston @@ -42,7 +42,11 @@ fix fxforce_au gold setforce 0.0 0.0 0.0 # equilibrate z-coordinate of upper electrode while keeping the electrode rigid fix fxforce_wa wall setforce 0.0 0.0 NULL -fix fxpressure wall aveforce 0 0 -0.005246 # atomspheric pressure: area/force->nktv2p +variable atm equal 1/68568.415 # 1/force->nktv2p +variable area equal (xhi-xlo)*(yhi-ylo) +variable wall_force equal -v_atm*v_area/count(wall) +print "Wall force per atom: ${wall_force}" +fix fxpressure wall aveforce 0 0 ${wall_force} # atomspheric pressure: area/force->nktv2p fix fxdrag wall viscous 100 fix fxrigid wall rigid/nve single diff --git a/examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.1 b/examples/PACKAGES/electrode/piston/log.22May2024.piston.g++.1 similarity index 64% rename from examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.1 rename to examples/PACKAGES/electrode/piston/log.22May2024.piston.g++.1 index a5b6d4cd4f..a52061a57b 100644 --- a/examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.1 +++ b/examples/PACKAGES/electrode/piston/log.22May2024.piston.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (3 Nov 2022) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-217-g1909233c69-modified) + using 1 OpenMP thread(s) per MPI task # The intention is to find the average position of one wall at atmospheric # pressure. The output is the wall position over time which can be used to # find the average position for a run with fixed wall position. @@ -40,8 +41,8 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.011 seconds + special bonds CPU = 0.000 seconds + read_data CPU = 0.012 seconds # ----------------- Settings Section ----------------- @@ -77,7 +78,13 @@ fix fxforce_au gold setforce 0.0 0.0 0.0 # equilibrate z-coordinate of upper electrode while keeping the electrode rigid fix fxforce_wa wall setforce 0.0 0.0 NULL -fix fxpressure wall aveforce 0 0 -0.005246 # atomspheric pressure: area/force->nktv2p +variable atm equal 1/68568.415 # 1/force->nktv2p +variable area equal (xhi-xlo)*(yhi-ylo) +variable wall_force equal -v_atm*v_area/count(wall) +print "Wall force per atom: ${wall_force}" +Wall force per atom: -0.000109285996244287 +fix fxpressure wall aveforce 0 0 ${wall_force} # atomspheric pressure: area/force->nktv2p +fix fxpressure wall aveforce 0 0 -0.000109285996244287 fix fxdrag wall viscous 100 fix fxrigid wall rigid/nve single 1 rigid bodies with 48 atoms @@ -134,7 +141,7 @@ PPPM/electrode initialization ... stencil order = 5 estimated absolute RMS force accuracy = 0.02930901 estimated relative force accuracy = 8.8263214e-05 - using double precision MKL FFT + using double precision FFTW3 3d grid and FFT values/proc = 15884 6480 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... @@ -157,54 +164,54 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 11.7 | 11.7 | 11.7 Mbytes Step c_temp_mobile c_qwa c_qau v_top_wall 0 303.38967 -0.042963484 0.042963484 21.4018 - 5000 285.08828 -0.26105255 0.26105255 25.155629 - 10000 323.19176 -0.26264003 0.26264003 24.541676 - 15000 310.479 -0.27318148 0.27318148 23.141522 - 20000 295.18544 -0.11313444 0.11313444 23.828735 - 25000 295.38607 -0.25433086 0.25433086 23.673314 - 30000 288.0613 -0.30099901 0.30099901 23.438086 - 35000 278.5591 -0.15823576 0.15823576 24.311915 - 40000 303.95751 -0.19941381 0.19941381 23.69594 - 45000 279.026 -0.1659962 0.1659962 23.588604 - 50000 298.79278 -0.28866703 0.28866703 23.372508 - 55000 301.03353 -0.078370381 0.078370381 23.192985 - 60000 306.77965 -0.12807205 0.12807205 23.968574 - 65000 309.86008 -0.27162663 0.27162663 23.616704 - 70000 287.31116 -0.029751882 0.029751882 23.667495 - 75000 312.48654 -0.10759866 0.10759866 23.504105 - 80000 309.94267 -0.2558548 0.2558548 23.810576 - 85000 328.04389 -0.1575471 0.1575471 24.013437 - 90000 302.9806 -0.032002164 0.032002164 24.264432 - 95000 294.20804 -0.27797238 0.27797238 23.291758 - 100000 307.63019 -0.19047448 0.19047448 23.632147 -Loop time of 530.844 on 1 procs for 100000 steps with 726 atoms + 5000 311.85363 0.03543775 -0.03543775 24.79665 + 10000 285.91321 -0.16873703 0.16873703 23.103088 + 15000 295.39476 -0.44424612 0.44424612 23.767107 + 20000 296.12969 -0.14120993 0.14120993 23.96361 + 25000 306.59629 -0.29333182 0.29333182 23.884488 + 30000 297.98559 -0.10749684 0.10749684 23.73316 + 35000 297.98503 -0.11809975 0.11809975 23.984669 + 40000 300.26292 -0.32784184 0.32784184 23.462748 + 45000 295.68441 -0.25940165 0.25940165 23.516403 + 50000 315.12883 -0.36037614 0.36037614 23.627879 + 55000 290.55151 -0.0032838106 0.0032838106 23.684931 + 60000 316.4625 -0.17245368 0.17245368 24.126883 + 65000 296.79343 -0.054061851 0.054061851 23.695094 + 70000 305.99923 -0.11363801 0.11363801 23.55476 + 75000 297.40131 -0.27054153 0.27054153 23.928994 + 80000 306.54811 -0.25409719 0.25409719 23.869448 + 85000 303.95231 -0.17895561 0.17895561 23.658833 + 90000 313.43739 -0.059036514 0.059036514 23.36056 + 95000 290.3077 -0.31394478 0.31394478 23.885538 + 100000 297.5156 -0.30730083 0.30730083 23.511674 +Loop time of 1586.06 on 1 procs for 100000 steps with 726 atoms -Performance: 32.552 ns/day, 0.737 hours/ns, 188.379 timesteps/s, 136.763 katom-step/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 10.895 ns/day, 2.203 hours/ns, 63.049 timesteps/s, 45.774 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 190.47 | 190.47 | 190.47 | 0.0 | 35.88 -Bond | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.02 -Kspace | 73.179 | 73.179 | 73.179 | 0.0 | 13.79 -Neigh | 24.209 | 24.209 | 24.209 | 0.0 | 4.56 -Comm | 1.6857 | 1.6857 | 1.6857 | 0.0 | 0.32 -Output | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.00 -Modify | 240.23 | 240.23 | 240.23 | 0.0 | 45.26 -Other | | 0.9595 | | | 0.18 +Pair | 460.91 | 460.91 | 460.91 | 0.0 | 29.06 +Bond | 0.047873 | 0.047873 | 0.047873 | 0.0 | 0.00 +Kspace | 341.4 | 341.4 | 341.4 | 0.0 | 21.53 +Neigh | 52.868 | 52.868 | 52.868 | 0.0 | 3.33 +Comm | 5.2321 | 5.2321 | 5.2321 | 0.0 | 0.33 +Output | 0.00099102 | 0.00099102 | 0.00099102 | 0.0 | 0.00 +Modify | 724.63 | 724.63 | 724.63 | 0.0 | 45.69 +Other | | 0.9741 | | | 0.06 Nlocal: 726 ave 726 max 726 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2335 ave 2335 max 2335 min +Nghost: 2336 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 120271 ave 120271 max 120271 min +Neighs: 120321 ave 120321 max 120321 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 120271 -Ave neighs/atom = 165.66253 +Total # of neighbors = 120321 +Ave neighs/atom = 165.7314 Ave special neighs/atom = 1.7355372 -Neighbor list builds = 7722 +Neighbor list builds = 7670 Dangerous builds = 0 write_data "data.piston.final" System init for write_data ... @@ -213,11 +220,11 @@ PPPM/electrode initialization ... G vector (1/distance) = 0.32814871 grid = 12 15 36 stencil order = 5 - estimated absolute RMS force accuracy = 0.029311365 - estimated relative force accuracy = 8.8270304e-05 - using double precision MKL FFT + estimated absolute RMS force accuracy = 0.029311329 + estimated relative force accuracy = 8.8270197e-05 + using double precision FFTW3 3d grid and FFT values/proc = 15884 6480 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Average conjugate gradient steps: 1.981 -Total wall time: 0:08:50 +Total wall time: 0:26:26 diff --git a/examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.4 b/examples/PACKAGES/electrode/piston/log.22May2024.piston.g++.4 similarity index 61% rename from examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.4 rename to examples/PACKAGES/electrode/piston/log.22May2024.piston.g++.4 index ffb6bcc61c..2534176dc6 100644 --- a/examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.4 +++ b/examples/PACKAGES/electrode/piston/log.22May2024.piston.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (3 Nov 2022) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-217-g1909233c69-modified) + using 1 OpenMP thread(s) per MPI task # The intention is to find the average position of one wall at atmospheric # pressure. The output is the wall position over time which can be used to # find the average position for a run with fixed wall position. @@ -41,8 +42,8 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.017 seconds + special bonds CPU = 0.000 seconds + read_data CPU = 0.012 seconds # ----------------- Settings Section ----------------- @@ -66,7 +67,7 @@ Finding SHAKE clusters ... 0 = # of size 3 clusters 0 = # of size 4 clusters 210 = # of frozen angles - find clusters CPU = 0.002 seconds + find clusters CPU = 0.000 seconds pair_modify mix arithmetic # ----------------- Run Section ----------------- @@ -78,7 +79,13 @@ fix fxforce_au gold setforce 0.0 0.0 0.0 # equilibrate z-coordinate of upper electrode while keeping the electrode rigid fix fxforce_wa wall setforce 0.0 0.0 NULL -fix fxpressure wall aveforce 0 0 -0.005246 # atomspheric pressure: area/force->nktv2p +variable atm equal 1/68568.415 # 1/force->nktv2p +variable area equal (xhi-xlo)*(yhi-ylo) +variable wall_force equal -v_atm*v_area/count(wall) +print "Wall force per atom: ${wall_force}" +Wall force per atom: -0.000109285996244287 +fix fxpressure wall aveforce 0 0 ${wall_force} # atomspheric pressure: area/force->nktv2p +fix fxpressure wall aveforce 0 0 -0.000109285996244287 fix fxdrag wall viscous 100 fix fxrigid wall rigid/nve single 1 rigid bodies with 48 atoms @@ -135,7 +142,7 @@ PPPM/electrode initialization ... stencil order = 5 estimated absolute RMS force accuracy = 0.02930901 estimated relative force accuracy = 8.8263214e-05 - using double precision MKL FFT + using double precision FFTW3 3d grid and FFT values/proc = 8512 2880 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... @@ -158,54 +165,54 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 10.06 | 10.22 | 10.41 Mbytes Step c_temp_mobile c_qwa c_qau v_top_wall 0 303.38967 -0.042963484 0.042963484 21.4018 - 5000 292.03027 -0.19040435 0.19040435 24.581338 - 10000 309.52764 -0.48308301 0.48308301 23.776985 - 15000 295.00243 -0.16591109 0.16591109 23.672038 - 20000 293.5536 -0.086669084 0.086669084 23.426455 - 25000 303.0079 -0.16488112 0.16488112 23.862966 - 30000 306.31463 -0.23192653 0.23192653 23.819882 - 35000 303.66268 -0.2317907 0.2317907 23.495344 - 40000 301.39435 -0.34661329 0.34661329 23.657835 - 45000 291.61205 -0.30539427 0.30539427 23.437303 - 50000 298.65319 -0.096107034 0.096107034 23.57809 - 55000 282.65069 -0.14943539 0.14943539 23.823728 - 60000 310.64182 -0.17418813 0.17418813 23.286959 - 65000 308.47141 -0.02075662 0.02075662 23.91313 - 70000 292.5186 -0.080163162 0.080163162 23.96283 - 75000 270.13928 -0.029528648 0.029528648 23.488972 - 80000 322.10914 0.030761045 -0.030761045 23.47592 - 85000 310.60347 -0.24069996 0.24069996 23.987091 - 90000 294.35695 -0.070458235 0.070458235 23.397929 - 95000 308.69043 -0.2652581 0.2652581 23.473813 - 100000 318.71883 0.024035956 -0.024035956 23.449863 -Loop time of 590.232 on 4 procs for 100000 steps with 726 atoms + 5000 291.6303 -0.1820085 0.1820085 24.641399 + 10000 299.42886 -0.19823095 0.19823095 23.820522 + 15000 288.23071 -0.065261869 0.065261869 23.360845 + 20000 299.4644 -0.042993777 0.042993777 23.987554 + 25000 304.26497 -0.15665293 0.15665293 23.729006 + 30000 292.29674 -0.25142779 0.25142779 23.960725 + 35000 295.57492 -0.01269228 0.01269228 23.445383 + 40000 303.38438 -0.13941727 0.13941727 23.517483 + 45000 302.211 -0.19589892 0.19589892 23.704043 + 50000 281.64939 -0.18057298 0.18057298 23.542137 + 55000 274.90565 -0.15453379 0.15453379 23.734347 + 60000 290.70459 -0.27977436 0.27977436 23.835365 + 65000 293.42241 -0.2454241 0.2454241 23.59269 + 70000 295.20229 -0.041314995 0.041314995 23.73856 + 75000 297.79519 -0.11231755 0.11231755 23.57262 + 80000 285.17858 -0.070796508 0.070796508 23.817135 + 85000 311.71609 -0.068920177 0.068920177 23.861127 + 90000 287.80446 -0.19183387 0.19183387 23.369393 + 95000 309.43345 -0.15238671 0.15238671 23.597792 + 100000 294.12422 -0.14284353 0.14284353 23.526286 +Loop time of 876.546 on 4 procs for 100000 steps with 726 atoms -Performance: 29.277 ns/day, 0.820 hours/ns, 169.425 timesteps/s, 123.003 katom-step/s -72.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 19.714 ns/day, 1.217 hours/ns, 114.084 timesteps/s, 82.825 katom-step/s +98.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 57.391 | 75.867 | 96.292 | 212.1 | 12.85 -Bond | 0.10177 | 0.11042 | 0.12415 | 2.7 | 0.02 -Kspace | 102.79 | 123.16 | 141.5 | 165.7 | 20.87 -Neigh | 12.808 | 12.895 | 12.982 | 2.3 | 2.18 -Comm | 18.885 | 19.973 | 21.064 | 24.0 | 3.38 -Output | 0.0022573 | 0.0022749 | 0.0023225 | 0.1 | 0.00 -Modify | 355.89 | 356.74 | 357.61 | 4.2 | 60.44 -Other | | 1.478 | | | 0.25 +Pair | 123.63 | 171.23 | 215.73 | 336.6 | 19.53 +Bond | 0.068261 | 0.075883 | 0.081822 | 1.9 | 0.01 +Kspace | 187.59 | 231.71 | 279.01 | 287.1 | 26.43 +Neigh | 29.28 | 29.462 | 29.637 | 2.5 | 3.36 +Comm | 12.544 | 13.731 | 14.929 | 29.1 | 1.57 +Output | 0.0010182 | 0.0014585 | 0.0016071 | 0.7 | 0.00 +Modify | 428.74 | 429.25 | 429.74 | 2.3 | 48.97 +Other | | 1.092 | | | 0.12 -Nlocal: 181.5 ave 207 max 169 min -Histogram: 2 0 1 0 0 0 0 0 0 1 -Nghost: 1961.5 ave 1984 max 1926 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Neighs: 30051 ave 41646 max 20775 min -Histogram: 1 1 0 0 0 0 1 0 0 1 +Nlocal: 181.5 ave 195 max 166 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 1955.5 ave 1978 max 1931 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 30343 ave 39847 max 20428 min +Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 120204 -Ave neighs/atom = 165.57025 +Total # of neighbors = 121372 +Ave neighs/atom = 167.17906 Ave special neighs/atom = 1.7355372 -Neighbor list builds = 7663 +Neighbor list builds = 7698 Dangerous builds = 0 write_data "data.piston.final" System init for write_data ... @@ -214,11 +221,11 @@ PPPM/electrode initialization ... G vector (1/distance) = 0.32814871 grid = 12 15 36 stencil order = 5 - estimated absolute RMS force accuracy = 0.029311028 - estimated relative force accuracy = 8.8269289e-05 - using double precision MKL FFT + estimated absolute RMS force accuracy = 0.029310954 + estimated relative force accuracy = 8.8269069e-05 + using double precision FFTW3 3d grid and FFT values/proc = 8512 2880 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule -Average conjugate gradient steps: 1.982 -Total wall time: 0:09:50 +Average conjugate gradient steps: 1.981 +Total wall time: 0:14:36