diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long index 91ddddf4ec..29315a5901 100644 --- a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long @@ -15,12 +15,12 @@ Masses PairIJ Coeffs # dpd/coul/slater/long -1 1 78 4.5 yes 1 -1 2 78 4.5 yes 1 -1 3 78 4.5 yes 1 -2 2 78 4.5 no 1 -2 3 78 4.5 no 1 -3 3 78 4.5 no 1 +1 1 78 4.5 no 1 +1 2 78 4.5 no 1 +1 3 78 4.5 no 1 +2 2 78 4.5 yes 1 +2 3 78 4.5 yes 1 +3 3 78 4.5 yes 1 Atoms # full diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long index e683855b0d..dc73aa887b 100644 --- a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long @@ -10,54 +10,47 @@ variable cut_coul equal 2.0 # Initialize LAMMPS run for 3-d periodic #------------------------------------------------------------------------------- -units lj -boundary p p p # periodic at all axes -atom_style full -dimension 3 +units lj +boundary p p p # periodic at all axes +atom_style full +dimension 3 -bond_style none -angle_style none -dihedral_style none -improper_style none +bond_style none +angle_style none +dihedral_style none +improper_style none -newton on -comm_modify vel yes # store info of ghost atoms btw processors +newton on +comm_modify vel yes # store info of ghost atoms btw processors #------------------------------------------------------------------------------- # Box creation and configuration #------------------------------------------------------------------------------- # Define pair style and coefficients -pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} # Enable long range electrostatics solver -kspace_style pppm 1e-04 - - -read_data data.dpd_coul_slater_long - -pair_coeff * * 78.0 4.5 -pair_coeff 2*3 2*3 78.0 4.5 yes +kspace_style pppm 1e-04 +read_data data.dpd_coul_slater_long # Construct neighbors every steps -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes #------------------------------------------------------------------------------- # Run the simulation #------------------------------------------------------------------------------- -thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax -thermo_modify norm no -thermo 100 +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_modify norm no +thermo 100 -timestep 0.01 -run_style verlet +timestep 0.01 +run_style verlet -fix 1 all nve +fix 1 all nve -run 1000 - -unfix 1 +run 1000 diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 deleted file mode 100644 index 39c0ded481..0000000000 --- a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 +++ /dev/null @@ -1,147 +0,0 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-262-g0aff26705c-modified) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# DPD Ionic Fluid - -variable T equal 1.0 -variable cut_DPD equal 1.0 -variable seed equal 165412 -variable lambda equal 0.25 -variable cut_coul equal 2.0 - -#------------------------------------------------------------------------------- -# Initialize LAMMPS run for 3-d periodic -#------------------------------------------------------------------------------- - -units lj -boundary p p p # periodic at all axes -atom_style full -dimension 3 - -bond_style none -angle_style none -dihedral_style none -improper_style none - -newton on -comm_modify vel yes # store info of ghost atoms btw processors - -#------------------------------------------------------------------------------- -# Box creation and configuration -#------------------------------------------------------------------------------- - -# Define pair style and coefficients -pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul} -pair_style dpd/coul/slater/long 1 1 165412 0.25 2 - -read_data data.dpd_coul_slater_long -Reading data file ... - orthogonal box = (0 0 0) to (5 5 5) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 375 atoms - reading velocities ... - 375 velocities -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.003 seconds - -# Enable long range electrostatics solver -kspace_style pppm 1e-04 - -# Construct neighbors every steps -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -#------------------------------------------------------------------------------- -# Run the simulation -#------------------------------------------------------------------------------- - -thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax -thermo_modify norm no -thermo 100 - -timestep 0.01 -run_style verlet - -fix 1 all nve - -run 1000 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:342) - G vector (1/distance) = 1.4828454 - grid = 20 20 20 - stencil order = 5 - estimated absolute RMS force accuracy = 7.7240141e-05 - estimated relative force accuracy = 7.7240141e-05 - using double precision FFTW3 - 3d grid and FFT values/proc = 24389 8000 -Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3 - ghost atom cutoff = 3 - binsize = 1.5, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair dpd/coul/slater/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 8.359 | 8.359 | 8.359 Mbytes - Step Temp Press Volume E_vdwl E_coul E_long PotEng KinEng Fnorm Fmax - 0 0.9849949 69.271905 125 4673.0443 0 -30.365103 4642.6792 552.58214 646.76798 65.851035 - 100 1.0614027 69.794624 125 4659.0139 0 -31.906319 4627.1075 595.44692 612.94396 60.338653 - 200 0.9422517 68.721098 125 4687.8862 0 -33.81531 4654.0709 528.6032 620.25627 62.726994 - 300 0.8956649 69.323482 125 4721.0824 0 -33.854275 4687.2281 502.46801 670.22699 73.087908 - 400 0.99584547 69.670416 125 4713.9086 0 -30.783633 4683.125 558.66931 607.65881 59.224652 - 500 1.0565931 69.497816 125 4701.2584 0 -26.80545 4674.4529 592.74873 646.18907 71.398122 - 600 1.0071523 70.26222 125 4659.2061 0 -29.98909 4629.217 565.01243 630.00244 58.264115 - 700 1.0507355 67.920078 125 4695.255 0 -32.649209 4662.6058 589.46259 651.80459 70.573524 - 800 0.98561942 68.279591 125 4745.7603 0 -28.98491 4716.7754 552.9325 627.14371 67.196483 - 900 0.96470105 70.742864 125 4706.3605 0 -30.271633 4676.0889 541.19729 644.43036 79.474998 - 1000 1.0204819 70.164419 125 4654.6077 0 -27.797433 4626.8103 572.49035 624.19728 71.825307 -Loop time of 2.10153 on 1 procs for 1000 steps with 375 atoms - -Performance: 411128.483 tau/day, 475.843 timesteps/s, 178.441 katom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.1779 | 1.1779 | 1.1779 | 0.0 | 56.05 -Bond | 6.507e-05 | 6.507e-05 | 6.507e-05 | 0.0 | 0.00 -Kspace | 0.74636 | 0.74636 | 0.74636 | 0.0 | 35.51 -Neigh | 0.12903 | 0.12903 | 0.12903 | 0.0 | 6.14 -Comm | 0.039726 | 0.039726 | 0.039726 | 0.0 | 1.89 -Output | 0.00027587 | 0.00027587 | 0.00027587 | 0.0 | 0.01 -Modify | 0.0037596 | 0.0037596 | 0.0037596 | 0.0 | 0.18 -Other | | 0.004451 | | | 0.21 - -Nlocal: 375 ave 375 max 375 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3613 ave 3613 max 3613 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 62354 ave 62354 max 62354 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 62354 -Ave neighs/atom = 166.27733 -Ave special neighs/atom = 0 -Neighbor list builds = 65 -Dangerous builds = 0 - -unfix 1 - -Total wall time: 0:00:02 diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.4 b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.4 deleted file mode 100644 index 445baac0f7..0000000000 --- a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.4 +++ /dev/null @@ -1,147 +0,0 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-262-g0aff26705c-modified) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# DPD Ionic Fluid - -variable T equal 1.0 -variable cut_DPD equal 1.0 -variable seed equal 165412 -variable lambda equal 0.25 -variable cut_coul equal 2.0 - -#------------------------------------------------------------------------------- -# Initialize LAMMPS run for 3-d periodic -#------------------------------------------------------------------------------- - -units lj -boundary p p p # periodic at all axes -atom_style full -dimension 3 - -bond_style none -angle_style none -dihedral_style none -improper_style none - -newton on -comm_modify vel yes # store info of ghost atoms btw processors - -#------------------------------------------------------------------------------- -# Box creation and configuration -#------------------------------------------------------------------------------- - -# Define pair style and coefficients -pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul} -pair_style dpd/coul/slater/long 1 1 165412 0.25 2 - -read_data data.dpd_coul_slater_long -Reading data file ... - orthogonal box = (0 0 0) to (5 5 5) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 375 atoms - reading velocities ... - 375 velocities -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.003 seconds - -# Enable long range electrostatics solver -kspace_style pppm 1e-04 - -# Construct neighbors every steps -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -#------------------------------------------------------------------------------- -# Run the simulation -#------------------------------------------------------------------------------- - -thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax -thermo_modify norm no -thermo 100 - -timestep 0.01 -run_style verlet - -fix 1 all nve - -run 1000 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:342) - G vector (1/distance) = 1.4828454 - grid = 20 20 20 - stencil order = 5 - estimated absolute RMS force accuracy = 7.7240141e-05 - estimated relative force accuracy = 7.7240141e-05 - using double precision FFTW3 - 3d grid and FFT values/proc = 10469 2000 -Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3 - ghost atom cutoff = 3 - binsize = 1.5, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair dpd/coul/slater/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.208 | 7.208 | 7.209 Mbytes - Step Temp Press Volume E_vdwl E_coul E_long PotEng KinEng Fnorm Fmax - 0 0.9849949 69.076433 125 4673.0443 0 -30.365103 4642.6792 552.58214 613.18374 70.700582 - 100 0.95374867 69.110009 125 4681.1097 0 -31.260804 4649.8489 535.053 629.95109 62.05418 - 200 1.0076152 69.824904 125 4670.7458 0 -28.382203 4642.3636 565.27213 656.8501 72.049813 - 300 1.0014752 69.666331 125 4696.454 0 -26.943577 4669.5105 561.8276 631.49861 74.737274 - 400 0.98863876 69.731774 125 4700.7552 0 -23.816077 4676.9391 554.62634 637.74742 68.928573 - 500 0.95782852 68.588075 125 4698.588 0 -29.249543 4669.3385 537.3418 646.31897 68.800569 - 600 0.97443232 70.864079 125 4674.8821 0 -26.415644 4648.4664 546.65653 606.50755 78.664429 - 700 0.98783988 68.908299 125 4692.5536 0 -28.092022 4664.4616 554.17817 638.98401 69.691814 - 800 0.98000145 69.83977 125 4706.6365 0 -29.648365 4676.9881 549.78082 626.84362 73.133934 - 900 1.0526251 69.466078 125 4671.9648 0 -30.941117 4641.0237 590.52269 618.1049 62.333546 - 1000 0.98340746 69.527121 125 4728.2894 0 -31.869907 4696.4195 551.69159 630.14208 61.392611 -Loop time of 0.928543 on 4 procs for 1000 steps with 375 atoms - -Performance: 930490.137 tau/day, 1076.956 timesteps/s, 403.859 katom-step/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.30761 | 0.34974 | 0.38864 | 4.9 | 37.67 -Bond | 8.4633e-05 | 9.0539e-05 | 9.9184e-05 | 0.0 | 0.01 -Kspace | 0.39038 | 0.42976 | 0.47215 | 4.4 | 46.28 -Neigh | 0.033986 | 0.035576 | 0.036791 | 0.5 | 3.83 -Comm | 0.10247 | 0.10324 | 0.10481 | 0.3 | 11.12 -Output | 0.00024145 | 0.00027404 | 0.00036867 | 0.0 | 0.03 -Modify | 0.0022402 | 0.0025068 | 0.0026343 | 0.3 | 0.27 -Other | | 0.007356 | | | 0.79 - -Nlocal: 93.75 ave 96 max 93 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 2289.75 ave 2317 max 2271 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -Neighs: 15590.2 ave 16765 max 14540 min -Histogram: 1 0 1 0 0 1 0 0 0 1 - -Total # of neighbors = 62361 -Ave neighs/atom = 166.296 -Ave special neighs/atom = 0 -Neighbor list builds = 64 -Dangerous builds = 0 - -unfix 1 - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.25Mar25.dpd_coul_slater.g++.1 b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.25Mar25.dpd_coul_slater.g++.1 new file mode 100644 index 0000000000..4b2509550f --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.25Mar25.dpd_coul_slater.g++.1 @@ -0,0 +1,145 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-468-gd830412228-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# DPD Ionic Fluid + +variable T equal 1.0 +variable cut_DPD equal 1.0 +variable seed equal 165412 +variable lambda equal 0.25 +variable cut_coul equal 2.0 + +#------------------------------------------------------------------------------- +# Initialize LAMMPS run for 3-d periodic +#------------------------------------------------------------------------------- + +units lj +boundary p p p # periodic at all axes +atom_style full +dimension 3 + +bond_style none +angle_style none +dihedral_style none +improper_style none + +newton on +comm_modify vel yes # store info of ghost atoms btw processors + +#------------------------------------------------------------------------------- +# Box creation and configuration +#------------------------------------------------------------------------------- + +# Define pair style and coefficients +pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 2 + +# Enable long range electrostatics solver +kspace_style pppm 1e-04 + +read_data data.dpd_coul_slater_long +Reading data file ... + orthogonal box = (0 0 0) to (5 5 5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 375 atoms + reading velocities ... + 375 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds + +# Construct neighbors every steps +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +#------------------------------------------------------------------------------- +# Run the simulation +#------------------------------------------------------------------------------- + +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_modify norm no +thermo 100 + +timestep 0.01 +run_style verlet + +fix 1 all nve + +run 1000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 1.4828454 + grid = 20 20 20 + stencil order = 5 + estimated absolute RMS force accuracy = 7.7240141e-05 + estimated relative force accuracy = 7.7240141e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 24389 8000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3 + ghost atom cutoff = 3 + binsize = 1.5, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd/coul/slater/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.359 | 8.359 | 8.359 Mbytes + Step Temp Press Volume E_vdwl E_coul E_long PotEng KinEng Fnorm Fmax + 0 0.9849949 69.242343 125 4673.0443 -3.2653869 -30.365103 4639.4138 552.58214 646.89929 65.851035 + 100 1.023885 69.716134 125 4676.9465 -4.9878506 -34.092864 4637.8658 574.39949 663.35845 94.350026 + 200 1.0286646 69.674249 125 4636.201 -4.6314926 -33.406897 4598.1626 577.08087 614.52805 62.295431 + 300 0.9745797 69.689534 125 4679.9157 -4.3964184 -30.560567 4644.9588 546.73921 603.46282 60.56253 + 400 0.99487931 69.17085 125 4678.0362 -4.9518269 -34.446596 4638.6378 558.12729 656.99738 88.090014 + 500 0.97732377 69.551562 125 4684.3709 -5.0851581 -33.863212 4645.4226 548.27864 647.12533 75.851935 + 600 0.95396337 68.358297 125 4706.824 -4.269168 -33.634096 4668.9207 535.17345 604.31276 63.41042 + 700 0.99397324 68.365109 125 4669.1062 -4.700146 -35.014001 4629.3921 557.61899 633.29262 74.300913 + 800 1.0157864 69.263686 125 4664.1398 -4.0142381 -34.372669 4625.7529 569.85616 595.81462 67.046561 + 900 0.9925779 70.008922 125 4652.3023 -2.7845751 -33.095293 4616.4224 556.8362 620.13154 82.785317 + 1000 0.97336501 68.973657 125 4688.8002 -5.5239266 -36.42345 4646.8529 546.05777 625.66451 64.948859 +Loop time of 0.755094 on 1 procs for 1000 steps with 375 atoms + +Performance: 1144228.093 tau/day, 1324.338 timesteps/s, 496.627 katom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.14421 | 0.14421 | 0.14421 | 0.0 | 19.10 +Bond | 3.8885e-05 | 3.8885e-05 | 3.8885e-05 | 0.0 | 0.01 +Kspace | 0.53292 | 0.53292 | 0.53292 | 0.0 | 70.58 +Neigh | 0.056741 | 0.056741 | 0.056741 | 0.0 | 7.51 +Comm | 0.017676 | 0.017676 | 0.017676 | 0.0 | 2.34 +Output | 0.00024925 | 0.00024925 | 0.00024925 | 0.0 | 0.03 +Modify | 0.0016688 | 0.0016688 | 0.0016688 | 0.0 | 0.22 +Other | | 0.001588 | | | 0.21 + +Nlocal: 375 ave 375 max 375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3570 ave 3570 max 3570 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19729 ave 19729 max 19729 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19729 +Ave neighs/atom = 52.610667 +Ave special neighs/atom = 0 +Neighbor list builds = 66 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.25Mar25.dpd_coul_slater.g++.4 b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.25Mar25.dpd_coul_slater.g++.4 new file mode 100644 index 0000000000..52d50716c9 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.25Mar25.dpd_coul_slater.g++.4 @@ -0,0 +1,145 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-468-gd830412228-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# DPD Ionic Fluid + +variable T equal 1.0 +variable cut_DPD equal 1.0 +variable seed equal 165412 +variable lambda equal 0.25 +variable cut_coul equal 2.0 + +#------------------------------------------------------------------------------- +# Initialize LAMMPS run for 3-d periodic +#------------------------------------------------------------------------------- + +units lj +boundary p p p # periodic at all axes +atom_style full +dimension 3 + +bond_style none +angle_style none +dihedral_style none +improper_style none + +newton on +comm_modify vel yes # store info of ghost atoms btw processors + +#------------------------------------------------------------------------------- +# Box creation and configuration +#------------------------------------------------------------------------------- + +# Define pair style and coefficients +pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 2 + +# Enable long range electrostatics solver +kspace_style pppm 1e-04 + +read_data data.dpd_coul_slater_long +Reading data file ... + orthogonal box = (0 0 0) to (5 5 5) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 375 atoms + reading velocities ... + 375 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +# Construct neighbors every steps +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +#------------------------------------------------------------------------------- +# Run the simulation +#------------------------------------------------------------------------------- + +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_modify norm no +thermo 100 + +timestep 0.01 +run_style verlet + +fix 1 all nve + +run 1000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 1.4828454 + grid = 20 20 20 + stencil order = 5 + estimated absolute RMS force accuracy = 7.7240141e-05 + estimated relative force accuracy = 7.7240141e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 10469 2000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3 + ghost atom cutoff = 3 + binsize = 1.5, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd/coul/slater/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.208 | 7.208 | 7.209 Mbytes + Step Temp Press Volume E_vdwl E_coul E_long PotEng KinEng Fnorm Fmax + 0 0.9849949 69.04687 125 4673.0443 -3.2653869 -30.365103 4639.4138 552.58214 613.14254 70.700582 + 100 1.0206537 69.308834 125 4676.3153 -4.5693306 -33.647673 4638.0983 572.58672 630.70953 76.020236 + 200 0.99990746 68.572978 125 4707.1556 -3.4977853 -33.275671 4670.3821 560.94809 633.00167 77.040049 + 300 0.91055241 69.390592 125 4685.5268 -2.9764038 -29.986737 4652.5637 510.8199 614.61006 62.799933 + 400 1.0080135 69.442971 125 4677.3078 -4.8740989 -32.908722 4639.525 565.49557 649.20121 61.033612 + 500 0.99500653 68.275189 125 4718.6774 -4.2475783 -35.206868 4679.223 558.19867 657.3073 74.738502 + 600 1.052925 70.601712 125 4703.6749 -2.8511316 -34.085418 4666.7383 590.69094 641.70441 59.043346 + 700 0.96467445 69.502018 125 4720.4257 -4.3345734 -34.310005 4681.7811 541.18237 656.24965 72.433637 + 800 1.0657358 70.960958 125 4685.5637 -5.8903418 -35.207202 4644.4661 597.87781 595.54446 61.462159 + 900 1.0273388 68.735518 125 4693.5106 -2.4175829 -28.602387 4662.4906 576.33707 598.80294 71.747886 + 1000 0.9702835 69.885576 125 4701.4385 -3.6513555 -29.487331 4668.2999 544.32904 666.55262 73.231425 +Loop time of 0.270344 on 4 procs for 1000 steps with 375 atoms + +Performance: 3195929.791 tau/day, 3698.993 timesteps/s, 1.387 Matom-step/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.031268 | 0.035485 | 0.039491 | 1.6 | 13.13 +Bond | 3.3378e-05 | 3.4848e-05 | 3.5667e-05 | 0.0 | 0.01 +Kspace | 0.18632 | 0.19083 | 0.19556 | 0.8 | 70.59 +Neigh | 0.012413 | 0.012991 | 0.013598 | 0.4 | 4.81 +Comm | 0.028195 | 0.028407 | 0.028626 | 0.1 | 10.51 +Output | 0.00013369 | 0.00015738 | 0.00022498 | 0.0 | 0.06 +Modify | 0.00055373 | 0.00059062 | 0.00068807 | 0.0 | 0.22 +Other | | 0.001846 | | | 0.68 + +Nlocal: 93.75 ave 95 max 92 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Nghost: 2286 ave 2307 max 2269 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Neighs: 4945 ave 5443 max 4513 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 19780 +Ave neighs/atom = 52.746667 +Ave special neighs/atom = 0 +Neighbor list builds = 66 +Dangerous builds = 0 + +Total wall time: 0:00:00