From f84bbf9326450ed4e6b274b8ebd3f80ca7ab6981 Mon Sep 17 00:00:00 2001 From: David Immel Date: Thu, 12 Jun 2025 20:30:45 +0200 Subject: [PATCH] Update logs of APIP examples. --- .../log.02Apr25.surface.balance.nolb.g++.4 | 52 +++++++-------- ...02Apr25.surface.balance.rcb.myweight.g++.4 | 64 +++++++++---------- ...log.02Apr25.surface.balance.rcb.time.g++.4 | 62 +++++++++--------- .../log.02Apr25.vacancy.const.lambda.g++.1 | 22 +++---- ...vacancy.dynamic.lambda.no.thermostat.g++.1 | 24 +++---- ...25.vacancy.dynamic.lambda.thermostat.g++.1 | 24 +++---- .../PACKAGES/apip/log.02Apr25.validate.g++.1 | 26 ++++---- 7 files changed, 137 insertions(+), 137 deletions(-) diff --git a/examples/PACKAGES/apip/log.02Apr25.surface.balance.nolb.g++.4 b/examples/PACKAGES/apip/log.02Apr25.surface.balance.nolb.g++.4 index 45d02e26fe..fa22724055 100644 --- a/examples/PACKAGES/apip/log.02Apr25.surface.balance.nolb.g++.4 +++ b/examples/PACKAGES/apip/log.02Apr25.surface.balance.nolb.g++.4 @@ -6,7 +6,7 @@ Reading data file ... 40200 atoms reading velocities ... 40200 velocities - read_data CPU = 0.851 seconds + read_data CPU = 0.135 seconds 200 atoms in group group_ignore_csp ACE version: 2023.11.25 Recursive evaluator is used by ACE @@ -17,8 +17,8 @@ Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 atomic load lambda: fast potential: extract eam/apip:time_per_atom precise potential: extract pace/apip:time_per_atom - lambda_input: extract lambda_input:time_per_atom - lambda: extract lambda_zone:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -45,17 +45,17 @@ Neighbor list info ... pair build: trim stencil: none bin: none - (3) pair lambda_input/csp, perpetual, trim from (2) + (3) pair lambda/input/csp/apip, perpetual, trim from (2) attributes: full, newton on, cut 8 pair build: trim stencil: none bin: none - (4) pair lambda/zone, perpetual + (4) pair lambda/zone/apip, perpetual attributes: full, newton on, ghost, cut 14 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard - (5) fix lambda_thermostat, perpetual, copy from (1) + (5) fix lambda_thermostat/apip, perpetual, copy from (1) attributes: full, newton on pair build: copy stencil: none @@ -67,30 +67,30 @@ Setting up Verlet run ... Per MPI rank memory allocation (min/avg/max) = 297.9 | 306.9 | 315.9 Mbytes Step f_balance S/CPU f_weight_atom[1] f_weight_atom[2] f_weight_atom[3] f_weight_atom[4] 0 1.0139303 0 0 0 0 0 - 10 2.5936737 1.6405928 6.7824918e-06 0.00027531978 2.814652e-06 5.9865269e-06 - 20 2.2558534 1.5527601 6.4904884e-06 0.00029719004 3.0359118e-06 6.7329455e-06 - 30 2.1128983 1.7144878 5.9457369e-06 0.00028945144 3.1335213e-06 5.2179065e-06 - 40 2.1152337 1.6830798 5.989262e-06 0.00029175311 3.1649722e-06 6.0691653e-06 - 50 2.2297953 1.3546017 7.3810871e-06 0.00033032216 3.5174346e-06 7.4769821e-06 - 60 2.0952565 1.3215714 7.6969247e-06 0.00037389329 4.1371414e-06 6.8809259e-06 - 70 2.1496717 1.2703756 7.8880654e-06 0.00037854516 4.1491207e-06 8.9745666e-06 - 80 2.1004757 1.35167 7.4906788e-06 0.00036672479 4.0278388e-06 6.6668909e-06 - 90 2.100907 1.3516626 7.5277653e-06 0.00036663236 4.0151159e-06 6.6169414e-06 - 100 2.0989737 1.3387615 7.5571579e-06 0.00036855287 4.049062e-06 6.6754202e-06 -Loop time of 69.3965 on 4 procs for 100 steps with 40200 atoms + 10 2.6176099 0.23789922 3.4933844e-05 0.0018769787 2.0912678e-05 3.414976e-05 + 20 2.1242027 0.2259695 4.2800036e-05 0.0022124427 2.4613899e-05 4.0819606e-05 + 30 2.1197082 0.22281117 4.3885117e-05 0.0022416604 2.4808124e-05 4.081464e-05 + 40 2.1149313 0.2245266 4.3328755e-05 0.0022134411 2.4645468e-05 4.0892224e-05 + 50 2.1066618 0.22308398 4.3884622e-05 0.0022085846 2.464161e-05 4.0909229e-05 + 60 2.1000306 0.22186291 4.4839801e-05 0.0022299631 2.4816945e-05 4.1173119e-05 + 70 2.1062658 0.22406791 4.3740709e-05 0.0022049729 2.4693417e-05 4.0963037e-05 + 80 2.1072933 0.22241288 4.4160464e-05 0.0022245226 2.4854938e-05 4.2491144e-05 + 90 2.0981181 0.22412189 4.3990788e-05 0.0022086162 2.4710948e-05 4.09478e-05 + 100 2.1033304 0.2237968 4.3982714e-05 0.0022112815 2.4658851e-05 4.1060551e-05 +Loop time of 444.499 on 4 procs for 100 steps with 40200 atoms -Performance: 0.125 ns/day, 192.768 hours/ns, 1.441 timesteps/s, 57.928 katom-step/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.019 ns/day, 1234.721 hours/ns, 0.225 timesteps/s, 9.044 katom-step/s +99.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 10.345 | 22.59 | 58.791 | 439.8 | 32.55 -Neigh | 8.2397 | 8.843 | 9.4357 | 17.7 | 12.74 -Comm | 0.18526 | 24.065 | 47.415 | 472.2 | 34.68 -Output | 0.00050178 | 0.90609 | 3.5672 | 161.4 | 1.31 -Modify | 1.427 | 2.7563 | 6.0058 | 114.3 | 3.97 -Other | | 10.24 | | | 14.75 +Pair | 67.764 | 146.15 | 378.03 |1107.5 | 32.88 +Neigh | 55.764 | 59.579 | 62.94 | 43.1 | 13.40 +Comm | 0.6589 | 153.57 | 302.72 |1199.1 | 34.55 +Output | 0.0032423 | 6.1068 | 24.01 | 418.3 | 1.37 +Modify | 8.0892 | 16.162 | 38.588 | 322.6 | 3.64 +Other | | 62.93 | | | 14.16 Nlocal: 10050 ave 10180 max 10000 min Histogram: 2 1 0 0 0 0 0 0 0 1 @@ -105,4 +105,4 @@ Total # of neighbors = 37968882 Ave neighs/atom = 944.49955 Neighbor list builds = 10 Dangerous builds = 0 -Total wall time: 0:01:13 +Total wall time: 0:07:25 diff --git a/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.myweight.g++.4 b/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.myweight.g++.4 index 8973878eba..bf2b4e5b58 100644 --- a/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.myweight.g++.4 +++ b/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.myweight.g++.4 @@ -6,7 +6,7 @@ Reading data file ... 40200 atoms reading velocities ... 40200 velocities - read_data CPU = 1.121 seconds + read_data CPU = 0.161 seconds 200 atoms in group group_ignore_csp ACE version: 2023.11.25 Recursive evaluator is used by ACE @@ -17,8 +17,8 @@ Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 atomic load lambda: fast potential: extract eam/apip:time_per_atom precise potential: extract pace/apip:time_per_atom - lambda_input: extract lambda_input:time_per_atom - lambda: extract lambda_zone:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -45,17 +45,17 @@ Neighbor list info ... pair build: trim stencil: none bin: none - (3) pair lambda_input/csp, perpetual, trim from (2) + (3) pair lambda/input/csp/apip, perpetual, trim from (2) attributes: full, newton on, cut 8 pair build: trim stencil: none bin: none - (4) pair lambda/zone, perpetual + (4) pair lambda/zone/apip, perpetual attributes: full, newton on, ghost, cut 14 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard - (5) fix lambda_thermostat, perpetual, copy from (1) + (5) fix lambda_thermostat/apip, perpetual, copy from (1) attributes: full, newton on pair build: copy stencil: none @@ -67,42 +67,42 @@ Setting up Verlet run ... Per MPI rank memory allocation (min/avg/max) = 298.1 | 306.3 | 314.5 Mbytes Step f_balance S/CPU f_weight_atom[1] f_weight_atom[2] f_weight_atom[3] f_weight_atom[4] 0 1 0 0 0 0 0 - 10 1.001054 1.794989 5.513018e-06 0.00026219041 2.7969376e-06 4.7631686e-06 - 20 1.0015464 2.8738897 6.2800629e-06 0.00032353449 2.9995969e-06 2.791943e-06 - 30 1.0014139 2.837149 6.9798531e-06 0.00032386765 3.2314297e-06 2.9096779e-06 - 40 1.0019226 2.6432567 7.2880519e-06 0.00033004823 3.2833618e-06 3.2113953e-06 - 50 1.000712 2.705476 7.3895345e-06 0.00032565754 3.3222578e-06 3.192773e-06 - 60 1.0023542 2.4624075 7.4663629e-06 0.0003279256 3.3011417e-06 2.9972301e-06 - 70 1.0005407 1.7467631 9.6443635e-06 0.00042231749 4.4285091e-06 4.6532983e-06 - 80 1.0019949 2.0823778 9.5250745e-06 0.00040798435 4.3057854e-06 4.7402e-06 - 90 1.0011706 1.5250136 1.1527498e-05 0.00042817327 4.5285099e-06 5.2806779e-06 - 100 1.0016234 1.8677865 9.0651408e-06 0.00040492025 4.2461725e-06 4.5493365e-06 -Loop time of 46.5542 on 4 procs for 100 steps with 40200 atoms + 10 1.0018226 0.21929744 4.2082278e-05 0.0022147425 2.472285e-05 4.0694771e-05 + 20 1.002451 0.38193369 4.9389333e-05 0.0023722824 2.4776133e-05 2.168819e-05 + 30 1.0004234 0.39492198 4.8977088e-05 0.002249832 2.4610967e-05 2.1465621e-05 + 40 1.0012276 0.39068387 4.9886201e-05 0.0022529811 2.4663509e-05 2.1540032e-05 + 50 1.0013752 0.39170654 5.0527084e-05 0.002253323 2.4721079e-05 2.153442e-05 + 60 1.0007053 0.3758265 5.0935226e-05 0.0022581901 2.4772692e-05 2.1596641e-05 + 70 1.0003982 0.38524379 5.1685387e-05 0.002263544 2.495032e-05 2.1714264e-05 + 80 1.0022848 0.38409158 5.1897166e-05 0.0022557711 2.4755235e-05 2.1595246e-05 + 90 1.0012911 0.38122934 5.2440631e-05 0.0022574019 2.4795351e-05 2.1615786e-05 + 100 1.0005279 0.37983246 5.2871808e-05 0.0022583136 2.484618e-05 2.1569403e-05 +Loop time of 279.389 on 4 procs for 100 steps with 40200 atoms -Performance: 0.186 ns/day, 129.317 hours/ns, 2.148 timesteps/s, 86.351 katom-step/s -99.3% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.031 ns/day, 776.081 hours/ns, 0.358 timesteps/s, 14.389 katom-step/s +98.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 23.202 | 24.457 | 27.401 | 34.5 | 52.53 -Neigh | 10.878 | 12.469 | 13.393 | 28.5 | 26.78 -Comm | 3.6677 | 6.1344 | 8.3571 | 69.6 | 13.18 -Output | 0.032332 | 0.12709 | 0.18299 | 15.9 | 0.27 -Modify | 1.8456 | 2.0315 | 2.2111 | 10.0 | 4.36 -Other | | 1.336 | | | 2.87 +Pair | 148.19 | 155.34 | 175.77 | 94.7 | 55.60 +Neigh | 87.542 | 87.924 | 88.444 | 3.6 | 31.47 +Comm | 4.9019 | 18.932 | 33.429 | 322.2 | 6.78 +Output | 0.01326 | 0.04615 | 0.075485 | 10.3 | 0.02 +Modify | 9.5358 | 10.391 | 12.424 | 36.6 | 3.72 +Other | | 6.756 | | | 2.42 -Nlocal: 10050 ave 17716 max 2345 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 27421.8 ave 45371 max 11537 min -Histogram: 2 0 0 0 0 0 0 0 1 1 +Nlocal: 10050 ave 10283 max 9838 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 52763 ave 52975 max 52530 min +Histogram: 1 0 0 1 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 9.49222e+06 ave 1.69833e+07 max 2.10304e+06 min -Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 9.49222e+06 ave 9.71459e+06 max 9.29015e+06 min +Histogram: 1 0 1 0 0 0 1 0 0 1 Total # of neighbors = 37968882 Ave neighs/atom = 944.49955 Neighbor list builds = 10 Dangerous builds = 0 -Total wall time: 0:00:50 +Total wall time: 0:04:48 diff --git a/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.time.g++.4 b/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.time.g++.4 index 66687ba28a..783842e633 100644 --- a/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.time.g++.4 +++ b/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.time.g++.4 @@ -6,7 +6,7 @@ Reading data file ... 40200 atoms reading velocities ... 40200 velocities - read_data CPU = 0.965 seconds + read_data CPU = 0.134 seconds 200 atoms in group group_ignore_csp ACE version: 2023.11.25 Recursive evaluator is used by ACE @@ -17,8 +17,8 @@ Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 atomic load lambda: fast potential: extract eam/apip:time_per_atom precise potential: extract pace/apip:time_per_atom - lambda_input: extract lambda_input:time_per_atom - lambda: extract lambda_zone:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -45,17 +45,17 @@ Neighbor list info ... pair build: trim stencil: none bin: none - (3) pair lambda_input/csp, perpetual, trim from (2) + (3) pair lambda/input/csp/apip, perpetual, trim from (2) attributes: full, newton on, cut 8 pair build: trim stencil: none bin: none - (4) pair lambda/zone, perpetual + (4) pair lambda/zone/apip, perpetual attributes: full, newton on, ghost, cut 14 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard - (5) fix lambda_thermostat, perpetual, copy from (1) + (5) fix lambda_thermostat/apip, perpetual, copy from (1) attributes: full, newton on pair build: copy stencil: none @@ -67,42 +67,42 @@ Setting up Verlet run ... Per MPI rank memory allocation (min/avg/max) = 298.1 | 306.3 | 314.5 Mbytes Step f_balance S/CPU f_weight_atom[1] f_weight_atom[2] f_weight_atom[3] f_weight_atom[4] 0 1 0 0 0 0 0 - 10 1.0000094 1.6967777 5.4223098e-06 0.00026359839 2.79441e-06 4.7471065e-06 - 20 1.0003659 1.7992475 5.8656846e-06 0.00028206268 3.0201082e-06 4.9997584e-06 - 30 1.0002027 1.6471302 6.9082026e-06 0.00032310724 3.3876639e-06 8.8441387e-06 - 40 1.0001601 2.2370248 6.3666095e-06 0.00031580331 3.3384423e-06 3.9798527e-06 - 50 1.0003448 1.3334761 8.0826418e-06 0.00039576798 4.1750965e-06 7.9019635e-06 - 60 1.0003021 2.0070757 7.987583e-06 0.00038738262 4.1823882e-06 5.120836e-06 - 70 1.0003852 1.4012708 7.7551177e-06 0.00037121762 4.0443315e-06 7.0812672e-06 - 80 1.0004242 1.4289728 7.6605196e-06 0.0003709174 4.0213518e-06 6.7845259e-06 - 90 1.0001739 2.0361918 8.0591386e-06 0.00038148969 4.0664359e-06 4.8507793e-06 - 100 1.0001211 1.3126409 8.8622006e-06 0.00039010983 4.1181398e-06 1.0057909e-05 -Loop time of 61.1382 on 4 procs for 100 steps with 40200 atoms + 10 1.000245 0.23168829 2.8965377e-05 0.0016346261 1.8194173e-05 2.8621987e-05 + 20 1.0001156 0.23012235 4.2703387e-05 0.0022174634 2.4522315e-05 4.0198928e-05 + 30 1.0003479 0.24170843 4.2900821e-05 0.0022358654 2.4496934e-05 4.0262644e-05 + 40 1.0000952 0.34743014 4.4687983e-05 0.0022336389 2.4626704e-05 2.8362965e-05 + 50 1.000399 0.23273413 4.4278568e-05 0.0022319529 2.4645291e-05 4.0394287e-05 + 60 1.000137 0.23531789 4.5212176e-05 0.0022671271 2.4758267e-05 4.0607561e-05 + 70 1.0001901 0.34359487 4.5647742e-05 0.0022386998 2.473236e-05 2.8357019e-05 + 80 1.0003173 0.23324348 4.5372627e-05 0.0022272881 2.4704053e-05 4.0760615e-05 + 90 1.0009828 0.2360927 4.5867574e-05 0.0022616272 2.4715122e-05 4.0548519e-05 + 100 1.0005337 0.34332801 4.6171376e-05 0.0022394199 2.4724815e-05 2.8552653e-05 +Loop time of 385.695 on 4 procs for 100 steps with 40200 atoms -Performance: 0.141 ns/day, 169.828 hours/ns, 1.636 timesteps/s, 65.753 katom-step/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.022 ns/day, 1071.376 hours/ns, 0.259 timesteps/s, 10.423 katom-step/s +98.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 12.577 | 23.257 | 45.888 | 274.0 | 38.04 -Neigh | 3.0492 | 9.3441 | 14.902 | 182.2 | 15.28 -Comm | 3.5989 | 20.427 | 41.634 | 332.3 | 33.41 -Output | 0.0056688 | 0.23498 | 0.71828 | 59.6 | 0.38 -Modify | 0.99534 | 2.2749 | 4.6632 | 96.2 | 3.72 -Other | | 5.6 | | | 9.16 +Pair | 80.949 | 145.84 | 287.45 | 683.6 | 37.81 +Neigh | 21.125 | 61.121 | 98.27 | 452.7 | 15.85 +Comm | 23.839 | 129.54 | 261.28 | 833.4 | 33.59 +Output | 0.10319 | 2.5231 | 8.6153 | 222.9 | 0.65 +Modify | 5.3228 | 13.101 | 29.2 | 267.2 | 3.40 +Other | | 33.57 | | | 8.70 -Nlocal: 10050 ave 17259 max 2078 min +Nlocal: 10050 ave 16825 max 3772 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 27618.8 ave 41748 max 12149 min Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 27618.8 ave 42609 max 8947 min -Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 9.49222e+06 ave 1.6261e+07 max 1.71297e+06 min -Histogram: 1 1 0 0 0 0 0 0 0 2 +FullNghs: 9.49222e+06 ave 1.58445e+07 max 3.337e+06 min +Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 37968882 Ave neighs/atom = 944.49955 Neighbor list builds = 10 Dangerous builds = 0 -Total wall time: 0:01:05 +Total wall time: 0:06:27 diff --git a/examples/PACKAGES/apip/log.02Apr25.vacancy.const.lambda.g++.1 b/examples/PACKAGES/apip/log.02Apr25.vacancy.const.lambda.g++.1 index 33fcca2f6f..aa2a5ba630 100644 --- a/examples/PACKAGES/apip/log.02Apr25.vacancy.const.lambda.g++.1 +++ b/examples/PACKAGES/apip/log.02Apr25.vacancy.const.lambda.g++.1 @@ -6,16 +6,16 @@ Reading data file ... 2047 atoms reading velocities ... 2047 velocities - read_data CPU = 0.008 seconds + read_data CPU = 0.009 seconds 12 atoms in group vacancy 42 atoms in group transition 1993 atoms in group bulk Setting atom values ... - 12 settings made for lambda + 12 settings made for apip/lambda Setting atom values ... - 42 settings made for lambda + 42 settings made for apip/lambda Setting atom values ... - 1993 settings made for lambda + 1993 settings made for apip/lambda ACE version: 2023.11.25 Recursive evaluator is used by ACE Loading ../../../potentials/Cu-PBE-core-rep.ace @@ -151,20 +151,20 @@ Per MPI rank memory allocation (min/avg/max) = 11.08 | 11.08 | 11.08 Mbytes 98 -7408.6801 1993 42 12 99 -7408.6801 1993 42 12 100 -7408.6801 1993 42 12 -Loop time of 1.59446 on 1 procs for 100 steps with 2047 atoms +Loop time of 1.65093 on 1 procs for 100 steps with 2047 atoms -Performance: 5.419 ns/day, 4.429 hours/ns, 62.717 timesteps/s, 128.382 katom-step/s +Performance: 5.233 ns/day, 4.586 hours/ns, 60.572 timesteps/s, 123.991 katom-step/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.5708 | 1.5708 | 1.5708 | 0.0 | 98.52 +Pair | 1.6272 | 1.6272 | 1.6272 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.012304 | 0.012304 | 0.012304 | 0.0 | 0.77 -Output | 0.0082994 | 0.0082994 | 0.0082994 | 0.0 | 0.52 -Modify | 0.0012545 | 0.0012545 | 0.0012545 | 0.0 | 0.08 -Other | | 0.001794 | | | 0.11 +Comm | 0.012716 | 0.012716 | 0.012716 | 0.0 | 0.77 +Output | 0.0078409 | 0.0078409 | 0.0078409 | 0.0 | 0.47 +Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.08 +Other | | 0.001839 | | | 0.11 Nlocal: 2047 ave 2047 max 2047 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.no.thermostat.g++.1 b/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.no.thermostat.g++.1 index 50ddb1dc5b..0dbba0ad64 100644 --- a/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.no.thermostat.g++.1 +++ b/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.no.thermostat.g++.1 @@ -16,8 +16,8 @@ Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 atomic load lambda: fast potential: extract eam/apip:time_per_atom precise potential: extract pace/apip:time_per_atom - lambda_input: extract lambda_input:time_per_atom - lambda: extract lambda_zone:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -27,7 +27,7 @@ The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE -WARNING: The energy is not conserved when lambda changes as fix lambda_thermostat is not used. (../fix_lambda.cpp:247) +WARNING: The energy is not conserved when lambda changes as fix lambda_thermostat/apip is not used. (../fix_lambda_apip.cpp:248) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 @@ -45,12 +45,12 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard - (3) pair lambda_input/csp, perpetual, trim from (2) + (3) pair lambda/input/csp/apip, perpetual, trim from (2) attributes: full, newton on, cut 8 pair build: trim stencil: none bin: none - (4) pair lambda/zone, perpetual + (4) pair lambda/zone/apip, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d @@ -162,20 +162,20 @@ Per MPI rank memory allocation (min/avg/max) = 49.37 | 49.37 | 49.37 Mbytes 98 -7409.1229 1993 42 12 99 -7409.1235 1993 42 12 100 -7409.1206 1993 42 12 -Loop time of 1.95157 on 1 procs for 100 steps with 2047 atoms +Loop time of 2.01276 on 1 procs for 100 steps with 2047 atoms -Performance: 4.427 ns/day, 5.421 hours/ns, 51.241 timesteps/s, 104.890 katom-step/s +Performance: 4.293 ns/day, 5.591 hours/ns, 49.683 timesteps/s, 101.701 katom-step/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.9221 | 1.9221 | 1.9221 | 0.0 | 98.49 +Pair | 1.985 | 1.985 | 1.985 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.012796 | 0.012796 | 0.012796 | 0.0 | 0.66 -Output | 0.0093743 | 0.0093743 | 0.0093743 | 0.0 | 0.48 -Modify | 0.0052476 | 0.0052476 | 0.0052476 | 0.0 | 0.27 -Other | | 0.002057 | | | 0.11 +Comm | 0.012367 | 0.012367 | 0.012367 | 0.0 | 0.61 +Output | 0.0080612 | 0.0080612 | 0.0080612 | 0.0 | 0.40 +Modify | 0.0053111 | 0.0053111 | 0.0053111 | 0.0 | 0.26 +Other | | 0.002 | | | 0.10 Nlocal: 2047 ave 2047 max 2047 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.thermostat.g++.1 b/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.thermostat.g++.1 index 3b96df09b4..f174f4c20b 100644 --- a/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.thermostat.g++.1 +++ b/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.thermostat.g++.1 @@ -16,8 +16,8 @@ Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 atomic load lambda: fast potential: extract eam/apip:time_per_atom precise potential: extract pace/apip:time_per_atom - lambda_input: extract lambda_input:time_per_atom - lambda: extract lambda_zone:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -44,17 +44,17 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard - (3) pair lambda_input/csp, perpetual, trim from (2) + (3) pair lambda/input/csp/apip, perpetual, trim from (2) attributes: full, newton on, cut 8 pair build: trim stencil: none bin: none - (4) pair lambda/zone, perpetual + (4) pair lambda/zone/apip, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard - (5) fix lambda_thermostat, perpetual, copy from (2) + (5) fix lambda_thermostat/apip, perpetual, copy from (2) attributes: full, newton on pair build: copy stencil: none @@ -166,20 +166,20 @@ Per MPI rank memory allocation (min/avg/max) = 52.93 | 52.93 | 52.93 Mbytes 98 -7408.7651 1993 42 12 99 -7408.7651 1993 42 12 100 -7408.7651 1993 42 12 -Loop time of 2.22278 on 1 procs for 100 steps with 2047 atoms +Loop time of 2.19492 on 1 procs for 100 steps with 2047 atoms -Performance: 3.887 ns/day, 6.174 hours/ns, 44.989 timesteps/s, 92.092 katom-step/s +Performance: 3.936 ns/day, 6.097 hours/ns, 45.560 timesteps/s, 93.261 katom-step/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.0932 | 2.0932 | 2.0932 | 0.0 | 94.17 +Pair | 2.0683 | 2.0683 | 2.0683 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.012523 | 0.012523 | 0.012523 | 0.0 | 0.56 -Output | 0.0093062 | 0.0093062 | 0.0093062 | 0.0 | 0.42 -Modify | 0.10558 | 0.10558 | 0.10558 | 0.0 | 4.75 -Other | | 0.002148 | | | 0.10 +Comm | 0.012156 | 0.012156 | 0.012156 | 0.0 | 0.55 +Output | 0.0084851 | 0.0084851 | 0.0084851 | 0.0 | 0.39 +Modify | 0.10386 | 0.10386 | 0.10386 | 0.0 | 4.73 +Other | | 0.002096 | | | 0.10 Nlocal: 2047 ave 2047 max 2047 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/apip/log.02Apr25.validate.g++.1 b/examples/PACKAGES/apip/log.02Apr25.validate.g++.1 index 505c8e12b3..23532b0b3e 100644 --- a/examples/PACKAGES/apip/log.02Apr25.validate.g++.1 +++ b/examples/PACKAGES/apip/log.02Apr25.validate.g++.1 @@ -32,9 +32,9 @@ Setting up Verlet run ... Per MPI rank memory allocation (min/avg/max) = 4.908 | 4.908 | 4.908 Mbytes Step PotEng Fnorm Fmax 0 -98.699376 49.367618 19.563052 -Loop time of 7.11e-07 on 1 procs for 0 steps with 31 atoms +Loop time of 6.74e-07 on 1 procs for 0 steps with 31 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +148.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -44,7 +44,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 7.11e-07 | | |100.00 +Other | | 6.74e-07 | | |100.00 Nlocal: 31 ave 31 max 31 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -66,7 +66,7 @@ Total number of basis functions Cu: 15 (r=1) 9 (r>1) Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 Setting atom values ... - 31 settings made for lambda + 31 settings made for apip/lambda Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 @@ -91,9 +91,9 @@ Setting up Verlet run ... Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes Step PotEng Fnorm Fmax 0 -98.699376 49.367618 19.563052 -Loop time of 5.67e-07 on 1 procs for 0 steps with 31 atoms +Loop time of 5.62e-07 on 1 procs for 0 steps with 31 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +177.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -103,7 +103,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 5.67e-07 | | |100.00 +Other | | 5.62e-07 | | |100.00 Nlocal: 31 ave 31 max 31 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -119,7 +119,7 @@ Ave neighs/atom = 147.03226 Neighbor list builds = 0 Dangerous builds = 0 Setting atom values ... - 31 settings made for lambda + 31 settings made for apip/lambda Setting up Verlet run ... Unit style : metal Current step : 0 @@ -127,9 +127,9 @@ Setting up Verlet run ... Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes Step PotEng Fnorm Fmax 0 -85.025323 53.839249 22.182149 -Loop time of 5.36e-07 on 1 procs for 0 steps with 31 atoms +Loop time of 5.49e-07 on 1 procs for 0 steps with 31 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +182.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -139,7 +139,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 5.36e-07 | | |100.00 +Other | | 5.49e-07 | | |100.00 Nlocal: 31 ave 31 max 31 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -173,7 +173,7 @@ Setting up Verlet run ... Per MPI rank memory allocation (min/avg/max) = 5.183 | 5.183 | 5.183 Mbytes Step PotEng Fnorm Fmax 0 -85.025323 53.839249 22.182149 -Loop time of 5.03e-07 on 1 procs for 0 steps with 31 atoms +Loop time of 4.77e-07 on 1 procs for 0 steps with 31 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads @@ -185,7 +185,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 5.03e-07 | | |100.00 +Other | | 4.77e-07 | | |100.00 Nlocal: 31 ave 31 max 31 min Histogram: 1 0 0 0 0 0 0 0 0 0