diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++ new file mode 100644 index 0000000000..3d91f7ea87 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++ @@ -0,0 +1,2 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) +Running on 4 partitions of processors diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.0 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.0 similarity index 93% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.0 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.0 index 2e5f1b0225..cb5c5c236a 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.0 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.0 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 0 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -103,8 +104,8 @@ Initializing PI Langevin equation thermostat... 3 9.11206647e-03 5.00000000e+01 9.95012479e-01 9.97505201e-02 PILE_L thermostat successfully initialized! -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 1.3661449e-08 0.0009918329 @@ -208,20 +209,20 @@ Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes 98 9.2042324e-06 1.780703e-05 0.00083221292 99 9.5058078e-06 1.8141862e-05 0.00082913227 100 9.8087647e-06 1.8457846e-05 0.00082619877 -Loop time of 0.122922 on 1 procs for 100 steps with 3 atoms +Loop time of 0.00116399 on 1 procs for 100 steps with 3 atoms -Performance: 35144210.362 fs/day, 0.000 hours/fs, 813.523 timesteps/s, 2.441 katom-step/s -70.1% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3711359336.904 fs/day, 0.000 hours/fs, 85911.096 timesteps/s, 257.733 katom-step/s +89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 1.1593e-05 | 1.1593e-05 | 1.1593e-05 | 0.0 | 0.01 -Comm | 9.2183e-05 | 9.2183e-05 | 9.2183e-05 | 0.0 | 0.07 -Output | 0.023243 | 0.023243 | 0.023243 | 0.0 | 18.91 -Modify | 0.099386 | 0.099386 | 0.099386 | 0.0 | 80.85 -Other | | 0.0001896 | | | 0.15 +Neigh | 1.292e-06 | 1.292e-06 | 1.292e-06 | 0.0 | 0.11 +Comm | 1.2305e-05 | 1.2305e-05 | 1.2305e-05 | 0.0 | 1.06 +Output | 0.00018105 | 0.00018105 | 0.00018105 | 0.0 | 15.55 +Modify | 0.00090255 | 0.00090255 | 0.00090255 | 0.0 | 77.54 +Other | | 6.68e-05 | | | 5.74 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -234,3 +235,4 @@ Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 33 Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.1 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.1 similarity index 92% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.1 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.1 index a00ac90be8..a170220ef0 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.1 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.1 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 1 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -95,8 +96,8 @@ thermo_style custom step pe v_virial v_prim_kinetic thermo 1 run 100 -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 1.3661449e-08 0.0009918329 @@ -200,20 +201,20 @@ Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes 98 2.5769956e-05 1.780703e-05 0.00083221292 99 2.624134e-05 1.8141862e-05 0.00082913227 100 2.6731735e-05 1.8457846e-05 0.00082619877 -Loop time of 0.122878 on 1 procs for 100 steps with 3 atoms +Loop time of 0.0011782 on 1 procs for 100 steps with 3 atoms -Performance: 35156789.883 fs/day, 0.000 hours/fs, 813.815 timesteps/s, 2.441 katom-step/s -46.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3666606971.137 fs/day, 0.000 hours/fs, 84875.161 timesteps/s, 254.625 katom-step/s +88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 1.9787e-05 | 1.9787e-05 | 1.9787e-05 | 0.0 | 0.02 -Comm | 9.2033e-05 | 9.2033e-05 | 9.2033e-05 | 0.0 | 0.07 -Output | 0.0022584 | 0.0022584 | 0.0022584 | 0.0 | 1.84 -Modify | 0.12033 | 0.12033 | 0.12033 | 0.0 | 97.93 -Other | | 0.0001755 | | | 0.14 +Neigh | 1.773e-06 | 1.773e-06 | 1.773e-06 | 0.0 | 0.15 +Comm | 1.4979e-05 | 1.4979e-05 | 1.4979e-05 | 0.0 | 1.27 +Output | 0.00021888 | 0.00021888 | 0.00021888 | 0.0 | 18.58 +Modify | 0.00086503 | 0.00086503 | 0.00086503 | 0.0 | 73.42 +Other | | 7.754e-05 | | | 6.58 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -226,3 +227,4 @@ Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 44 Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.2 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.2 similarity index 92% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.2 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.2 index 9cc0033c8a..cb5b5a1a95 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.2 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.2 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 2 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -95,8 +96,8 @@ thermo_style custom step pe v_virial v_prim_kinetic thermo 1 run 100 -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 1.3661449e-08 0.0009918329 @@ -200,20 +201,20 @@ Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes 98 1.8568337e-05 1.780703e-05 0.00083221292 99 1.9188379e-05 1.8141862e-05 0.00082913227 100 1.9789011e-05 1.8457846e-05 0.00082619877 -Loop time of 0.112003 on 1 procs for 100 steps with 3 atoms +Loop time of 0.00116163 on 1 procs for 100 steps with 3 atoms -Performance: 38570373.396 fs/day, 0.000 hours/fs, 892.833 timesteps/s, 2.678 katom-step/s -52.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3718915419.639 fs/day, 0.000 hours/fs, 86086.005 timesteps/s, 258.258 katom-step/s +89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 1.4356e-05 | 1.4356e-05 | 1.4356e-05 | 0.0 | 0.01 -Comm | 9.7936e-05 | 9.7936e-05 | 9.7936e-05 | 0.0 | 0.09 -Output | 0.0017373 | 0.0017373 | 0.0017373 | 0.0 | 1.55 -Modify | 0.10997 | 0.10997 | 0.10997 | 0.0 | 98.19 -Other | | 0.0001804 | | | 0.16 +Neigh | 1.582e-06 | 1.582e-06 | 1.582e-06 | 0.0 | 0.14 +Comm | 1.3306e-05 | 1.3306e-05 | 1.3306e-05 | 0.0 | 1.15 +Output | 0.00017996 | 0.00017996 | 0.00017996 | 0.0 | 15.49 +Modify | 0.00090771 | 0.00090771 | 0.00090771 | 0.0 | 78.14 +Other | | 5.907e-05 | | | 5.09 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -226,3 +227,4 @@ Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 41 Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.3 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.3 similarity index 92% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.3 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.3 index 941334c25c..a587bfd3af 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.lammps.3 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.3 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 3 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -95,8 +96,8 @@ thermo_style custom step pe v_virial v_prim_kinetic thermo 1 run 100 -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 1.3661449e-08 0.0009918329 @@ -200,20 +201,20 @@ Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes 98 2.5288512e-05 1.780703e-05 0.00083221292 99 2.5384836e-05 1.8141862e-05 0.00082913227 100 2.5401412e-05 1.8457846e-05 0.00082619877 -Loop time of 0.122921 on 1 procs for 100 steps with 3 atoms +Loop time of 0.00116067 on 1 procs for 100 steps with 3 atoms -Performance: 35144393.915 fs/day, 0.000 hours/fs, 813.528 timesteps/s, 2.441 katom-step/s -88.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3721997782.310 fs/day, 0.000 hours/fs, 86157.356 timesteps/s, 258.472 katom-step/s +88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 1.5885e-05 | 1.5885e-05 | 1.5885e-05 | 0.0 | 0.01 -Comm | 9.4707e-05 | 9.4707e-05 | 9.4707e-05 | 0.0 | 0.08 -Output | 0.0027076 | 0.0027076 | 0.0027076 | 0.0 | 2.20 -Modify | 0.11993 | 0.11993 | 0.11993 | 0.0 | 97.57 -Other | | 0.0001738 | | | 0.14 +Neigh | 1.441e-06 | 1.441e-06 | 1.441e-06 | 0.0 | 0.12 +Comm | 1.2111e-05 | 1.2111e-05 | 1.2111e-05 | 0.0 | 1.04 +Output | 0.00018148 | 0.00018148 | 0.00018148 | 0.0 | 15.64 +Modify | 0.0009054 | 0.0009054 | 0.0009054 | 0.0 | 78.01 +Other | | 6.023e-05 | | | 5.19 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -226,3 +227,4 @@ Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 42 Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++ new file mode 100644 index 0000000000..3d91f7ea87 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++ @@ -0,0 +1,2 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) +Running on 4 partitions of processors diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.0 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.0 similarity index 92% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.0 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.0 index bf46982da6..460e1cf198 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.0 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.0 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 0 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -99,11 +100,11 @@ thermo_style custom step pe v_virial v_prim_kinetic thermo 1 run 100 -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Fix pimd/nvt -P/(beta^2 * hbar^2) = -2.2139311e-05 (kcal/mol/A^2) -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 0 0.00024794798 @@ -207,20 +208,20 @@ Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes 98 7.4842314e-06 1.8940408e-06 0.0002348915 99 7.622805e-06 1.9289045e-06 0.00023466684 100 7.76221e-06 1.9639756e-06 0.00023444136 -Loop time of 0.00940749 on 1 procs for 100 steps with 3 atoms +Loop time of 0.00193128 on 1 procs for 100 steps with 3 atoms -Performance: 459208566.791 fs/day, 0.000 hours/fs, 10629.828 timesteps/s, 31.889 katom-step/s -90.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2236858456.568 fs/day, 0.000 hours/fs, 51779.131 timesteps/s, 155.337 katom-step/s +36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 8.466e-06 | 8.466e-06 | 8.466e-06 | 0.0 | 0.09 -Comm | 7.8365e-05 | 7.8365e-05 | 7.8365e-05 | 0.0 | 0.83 -Output | 0.0012482 | 0.0012482 | 0.0012482 | 0.0 | 13.27 -Modify | 0.0079193 | 0.0079193 | 0.0079193 | 0.0 | 84.18 -Other | | 0.0001532 | | | 1.63 +Neigh | 1.454e-06 | 1.454e-06 | 1.454e-06 | 0.0 | 0.08 +Comm | 2.3033e-05 | 2.3033e-05 | 2.3033e-05 | 0.0 | 1.19 +Output | 0.00030824 | 0.00030824 | 0.00030824 | 0.0 | 15.96 +Modify | 0.001541 | 0.001541 | 0.001541 | 0.0 | 79.79 +Other | | 5.754e-05 | | | 2.98 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.1 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.1 similarity index 92% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.1 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.1 index f129f10c09..7e01637f3d 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.1 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.1 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 1 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -99,9 +100,9 @@ thermo_style custom step pe v_virial v_prim_kinetic thermo 1 run 100 -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 0 0.00024796164 @@ -205,20 +206,20 @@ Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes 98 7.3002707e-06 1.8531354e-06 0.00024148118 99 7.4315008e-06 1.88617e-06 0.00024137268 100 7.563358e-06 1.9193596e-06 0.00024126398 -Loop time of 0.00941353 on 1 procs for 100 steps with 3 atoms +Loop time of 0.00190888 on 1 procs for 100 steps with 3 atoms -Performance: 458913876.206 fs/day, 0.000 hours/fs, 10623.006 timesteps/s, 31.869 katom-step/s -50.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2263110719.025 fs/day, 0.000 hours/fs, 52386.822 timesteps/s, 157.160 katom-step/s +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 8.215e-06 | 8.215e-06 | 8.215e-06 | 0.0 | 0.09 -Comm | 7.7692e-05 | 7.7692e-05 | 7.7692e-05 | 0.0 | 0.83 -Output | 0.0047662 | 0.0047662 | 0.0047662 | 0.0 | 50.63 -Modify | 0.004407 | 0.004407 | 0.004407 | 0.0 | 46.82 -Other | | 0.0001545 | | | 1.64 +Neigh | 2.774e-06 | 2.774e-06 | 2.774e-06 | 0.0 | 0.15 +Comm | 2.3215e-05 | 2.3215e-05 | 2.3215e-05 | 0.0 | 1.22 +Output | 0.00042246 | 0.00042246 | 0.00042246 | 0.0 | 22.13 +Modify | 0.0013744 | 0.0013744 | 0.0013744 | 0.0 | 72.00 +Other | | 8.601e-05 | | | 4.51 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.2 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.2 similarity index 92% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.2 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.2 index 074acc9d50..9540baaf27 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.2 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.2 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 2 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -99,9 +100,9 @@ thermo_style custom step pe v_virial v_prim_kinetic thermo 1 run 100 -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 0 0.00024796164 @@ -205,20 +206,20 @@ Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes 98 7.1356907e-06 1.7335027e-06 0.0002297417 99 7.2605738e-06 1.7643404e-06 0.00022943234 100 7.3859169e-06 1.7952968e-06 0.00022912226 -Loop time of 0.00941372 on 1 procs for 100 steps with 3 atoms +Loop time of 0.00195857 on 1 procs for 100 steps with 3 atoms -Performance: 458904516.311 fs/day, 0.000 hours/fs, 10622.790 timesteps/s, 31.868 katom-step/s -24.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2205688634.372 fs/day, 0.000 hours/fs, 51057.607 timesteps/s, 153.173 katom-step/s +39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 8.785e-06 | 8.785e-06 | 8.785e-06 | 0.0 | 0.09 -Comm | 7.9921e-05 | 7.9921e-05 | 7.9921e-05 | 0.0 | 0.85 -Output | 0.0071119 | 0.0071119 | 0.0071119 | 0.0 | 75.55 -Modify | 0.0020558 | 0.0020558 | 0.0020558 | 0.0 | 21.84 -Other | | 0.0001572 | | | 1.67 +Neigh | 1.602e-06 | 1.602e-06 | 1.602e-06 | 0.0 | 0.08 +Comm | 1.6951e-05 | 1.6951e-05 | 1.6951e-05 | 0.0 | 0.87 +Output | 0.00032627 | 0.00032627 | 0.00032627 | 0.0 | 16.66 +Modify | 0.0015486 | 0.0015486 | 0.0015486 | 0.0 | 79.07 +Other | | 6.514e-05 | | | 3.33 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.3 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.3 similarity index 92% rename from examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.3 rename to examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.3 index edebd7096c..de7655776f 100644 --- a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.lammps.3 +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.3 @@ -1,5 +1,6 @@ -LAMMPS (4 Feb 2025) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) Processor partition = 3 + using 1 OpenMP thread(s) per MPI task # Units and dimensions units electron dimension 3 @@ -99,9 +100,9 @@ thermo_style custom step pe v_virial v_prim_kinetic thermo 1 run 100 -WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) -WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2444) -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:212) +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes Step PotEng v_virial v_prim_kinetic 0 0 0 0.00024796164 @@ -205,20 +206,20 @@ Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes 98 7.2937187e-06 1.8407787e-06 0.00023702765 99 7.4250201e-06 1.8736806e-06 0.00023685186 100 7.5569619e-06 1.9067398e-06 0.00023667607 -Loop time of 0.00939597 on 1 procs for 100 steps with 3 atoms +Loop time of 0.00197094 on 1 procs for 100 steps with 3 atoms -Performance: 459771778.655 fs/day, 0.000 hours/fs, 10642.865 timesteps/s, 31.929 katom-step/s -25.2% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2191851993.165 fs/day, 0.000 hours/fs, 50737.315 timesteps/s, 152.212 katom-step/s +37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 8.404e-06 | 8.404e-06 | 8.404e-06 | 0.0 | 0.09 -Comm | 8.6872e-05 | 8.6872e-05 | 8.6872e-05 | 0.0 | 0.92 -Output | 0.0071309 | 0.0071309 | 0.0071309 | 0.0 | 75.89 -Modify | 0.0020085 | 0.0020085 | 0.0020085 | 0.0 | 21.38 -Other | | 0.0001612 | | | 1.72 +Neigh | 1.652e-06 | 1.652e-06 | 1.652e-06 | 0.0 | 0.08 +Comm | 1.7965e-05 | 1.7965e-05 | 1.7965e-05 | 0.0 | 0.91 +Output | 0.00036011 | 0.00036011 | 0.00036011 | 0.0 | 18.27 +Modify | 0.0015231 | 0.0015231 | 0.0015231 | 0.0 | 77.28 +Other | | 6.806e-05 | | | 3.45 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0