diff --git a/examples/PACKAGES/pimd/lj/data.metalnpt01 b/examples/PACKAGES/pimd/langevin_metal_units/data.metalnpt01 similarity index 100% rename from examples/PACKAGES/pimd/lj/data.metalnpt01 rename to examples/PACKAGES/pimd/langevin_metal_units/data.metalnpt01 diff --git a/examples/PACKAGES/pimd/lj/data.metalnpt02 b/examples/PACKAGES/pimd/langevin_metal_units/data.metalnpt02 similarity index 100% rename from examples/PACKAGES/pimd/lj/data.metalnpt02 rename to examples/PACKAGES/pimd/langevin_metal_units/data.metalnpt02 diff --git a/examples/PACKAGES/pimd/lj/data.metalnpt03 b/examples/PACKAGES/pimd/langevin_metal_units/data.metalnpt03 similarity index 100% rename from examples/PACKAGES/pimd/lj/data.metalnpt03 rename to examples/PACKAGES/pimd/langevin_metal_units/data.metalnpt03 diff --git a/examples/PACKAGES/pimd/lj/data.metalnpt04 b/examples/PACKAGES/pimd/langevin_metal_units/data.metalnpt04 similarity index 100% rename from examples/PACKAGES/pimd/lj/data.metalnpt04 rename to examples/PACKAGES/pimd/langevin_metal_units/data.metalnpt04 diff --git a/examples/PACKAGES/pimd/lj/in.lmp b/examples/PACKAGES/pimd/langevin_metal_units/in.lmp similarity index 56% rename from examples/PACKAGES/pimd/lj/in.lmp rename to examples/PACKAGES/pimd/langevin_metal_units/in.lmp index 9670225958..124063df99 100644 --- a/examples/PACKAGES/pimd/lj/in.lmp +++ b/examples/PACKAGES/pimd/langevin_metal_units/in.lmp @@ -20,9 +20,9 @@ fix 1 all pimd/langevin ensemble npt integrator obabo thermostat PILE_L 1234 tau thermo_style custom step temp f_1[*] vol press thermo 100 -thermo_modify norm no format line "%d %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f" +thermo_modify norm no -dump dcd all custom 100 ${ibead}.xyz id type xu yu zu vx vy vz ix iy iz fx fy fz -dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f" +# dump dcd all custom 100 ${ibead}.dcd id type xu yu zu vx vy vz ix iy iz fx fy fz +# dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f" run 1000 diff --git a/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++ b/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++ new file mode 100644 index 0000000000..fa22106766 --- /dev/null +++ b/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++ @@ -0,0 +1,2 @@ +LAMMPS (28 Mar 2023) +Running on 4 partitions of processors diff --git a/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++.0 b/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++.0 new file mode 100644 index 0000000000..00787df8ba --- /dev/null +++ b/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++.0 @@ -0,0 +1,106 @@ +LAMMPS (28 Mar 2023) +Processor partition = 0 + using 1 OpenMP thread(s) per MPI task +variable ibead uloop 99 pad + +units metal +atom_style atomic +atom_modify map yes +boundary p p p +pair_style lj/cut 9.5251 +read_data data.metalnpt${ibead} +read_data data.metalnpt01 +Reading data file ... + orthogonal box = (-11.876697 -11.876697 -11.876697) to (11.876697 11.876697 11.876697) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 200 atoms + reading velocities ... + 200 velocities + read_data CPU = 0.001 seconds + +pair_coeff * * 0.00965188 3.4 +pair_modify shift yes + +mass 1 39.948 + +timestep 0.001 + +velocity all create 0.0 ${ibead} +velocity all create 0.0 01 + +fix 1 all pimd/langevin ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no + +Initializing PIMD BZP barostat... +The barostat mass is W = 2.3401256650800001e+01 + +thermo_style custom step temp f_1[*] vol press +thermo 100 +thermo_modify norm no + +# dump dcd all custom 100 ${ibead}.dcd id type xu yu zu vx vy vz ix iy iz fx fy fz +# dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f" + +run 1000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule + +Initializing PI Langevin equation thermostat... +Bead ID | omega | tau | c1 | c2 + 0 0.00000000e+00 1.00000000e+00 9.99500125e-01 3.16148726e-02 + 1 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01 + 2 1.18509233e+02 4.21908054e-03 8.88243614e-01 4.59372705e-01 + 3 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01 +PILE_L thermostat successfully initialized! + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.5251 + ghost atom cutoff = 11.5251 + binsize = 5.76255, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.121 | 3.121 | 3.121 Mbytes + Step Temp f_1[1] f_1[2] f_1[3] f_1[4] f_1[5] f_1[6] f_1[7] f_1[8] f_1[9] f_1[10] f_1[11] f_1[12] f_1[13] f_1[14] f_1[15] Volume Press + 0 0 0 0 -7.3046601 4.3005229 -21.877018 -8.7249482 2.9571502 -1743.5332 -698.49808 -172.07477 0 0 0.033460054 -0.37064378 4.216227 13402.228 -164.47373 + 100 149.95804 3.8573359 0 -7.7921375 42.886648 -23.396327 -1.980193 2.954003 -1888.0547 -1648.7118 -332.0298 -0.099139345 0.11500091 0.033044702 -0.3701566 42.83112 13235.861 -101.30374 + 200 245.00113 6.3021074 0 -8.2639651 41.690123 -22.521598 -4.273021 2.9600599 -1906.2904 -1609.02 -265.94404 -0.20527926 0.49305948 0.031504957 -0.36829556 41.729191 12619.125 112.22426 + 300 300.57486 7.7316177 0 -8.2986331 43.180131 -21.755813 -7.7032433 2.9714114 -1968.7685 290.49656 251.72564 -0.21935745 0.56300721 0.029467915 -0.36568855 43.236828 11803.2 814.45889 + 400 368.08438 9.4681493 0 -8.4800193 49.109699 -24.824142 2.9744597 2.9794185 -2335.993 1368.7398 570.03286 -0.028366234 0.0094148316 0.028338146 -0.36416383 49.028096 11350.678 1202.0398 + 500 419.32066 10.786088 0 -8.640773 45.427771 -22.825143 16.22356 2.9684828 -2113.91 -272.84753 185.53392 0.091614289 0.098205455 0.028793585 -0.36478567 45.368325 11533.101 952.59748 + 600 385.4127 9.9138817 0 -8.4356035 47.783726 -22.456104 6.837575 2.967236 -2023.8117 -918.27943 -2.4106994 0.093360761 0.10198539 0.029589188 -0.36584873 47.725157 11851.775 676.62913 + 700 360.14242 9.2638601 0 -8.2900275 42.626187 -20.571698 -5.7252564 2.9560528 -1806.9448 -1418.2247 -148.41657 0.075011202 0.065835696 0.030359455 -0.36685105 42.558523 12160.301 456.91446 + 800 346.92167 8.923786 0 -8.0694169 45.160336 -21.885719 -6.7745694 2.9575472 -1894.3641 -1329.3179 -136.42193 0.011114896 0.0014455064 0.030808183 -0.3674233 45.076543 12340.037 454.60123 + 900 364.39442 9.3732334 0 -8.0415668 45.604542 -21.816625 5.586068 2.9578604 -1890.4653 -1271.1107 -111.89061 -0.020285587 0.0048148677 0.030774258 -0.36738033 45.521594 12326.448 499.75868 + 1000 390.77042 10.051697 0 -8.1948009 45.264242 -22.833545 6.9260573 2.960122 -2007.6188 -1179.7125 -70.907567 -0.062733519 0.046047757 0.030329191 -0.36681215 45.191633 12148.179 572.98799 +Loop time of 0.248186 on 1 procs for 1000 steps with 200 atoms + +Performance: 348.126 ns/day, 0.069 hours/ns, 4029.238 timesteps/s, 805.848 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 | 0.14541 | 0.14541 | 0.14541 | 0.0 | 58.59 +Neigh | 0.00099082 | 0.00099082 | 0.00099082 | 0.0 | 0.40 +Comm | 0.0039966 | 0.0039966 | 0.0039966 | 0.0 | 1.61 +Output | 0.00016346 | 0.00016346 | 0.00016346 | 0.0 | 0.07 +Modify | 0.096205 | 0.096205 | 0.096205 | 0.0 | 38.76 +Other | | 0.001425 | | | 0.57 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1342 ave 1342 max 1342 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 10325 ave 10325 max 10325 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10325 +Ave neighs/atom = 51.625 +Neighbor list builds = 4 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++.1 b/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++.1 new file mode 100644 index 0000000000..83821cafb7 --- /dev/null +++ b/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++.1 @@ -0,0 +1,106 @@ +LAMMPS (28 Mar 2023) +Processor partition = 1 + using 1 OpenMP thread(s) per MPI task +variable ibead uloop 99 pad + +units metal +atom_style atomic +atom_modify map yes +boundary p p p +pair_style lj/cut 9.5251 +read_data data.metalnpt${ibead} +read_data data.metalnpt02 +Reading data file ... + orthogonal box = (-11.876697 -11.876697 -11.876697) to (11.876697 11.876697 11.876697) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 200 atoms + reading velocities ... + 200 velocities + read_data CPU = 0.001 seconds + +pair_coeff * * 0.00965188 3.4 +pair_modify shift yes + +mass 1 39.948 + +timestep 0.001 + +velocity all create 0.0 ${ibead} +velocity all create 0.0 02 + +fix 1 all pimd/langevin ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no + +Initializing PIMD BZP barostat... +The barostat mass is W = 2.3401256650800001e+01 + +thermo_style custom step temp f_1[*] vol press +thermo 100 +thermo_modify norm no + +# dump dcd all custom 100 ${ibead}.dcd id type xu yu zu vx vy vz ix iy iz fx fy fz +# dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f" + +run 1000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule + +Initializing PI Langevin equation thermostat... +Bead ID | omega | tau | c1 | c2 + 0 0.00000000e+00 1.00000000e+00 9.99500125e-01 3.16148726e-02 + 1 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01 + 2 1.18509233e+02 4.21908054e-03 8.88243614e-01 4.59372705e-01 + 3 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01 +PILE_L thermostat successfully initialized! + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.5251 + ghost atom cutoff = 11.5251 + binsize = 5.76255, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.121 | 3.121 | 3.121 Mbytes + Step Temp f_1[1] f_1[2] f_1[3] f_1[4] f_1[5] f_1[6] f_1[7] f_1[8] f_1[9] f_1[10] f_1[11] f_1[12] f_1[13] f_1[14] f_1[15] Volume Press + 0 0 0 11.920908 -7.3063682 4.3005229 -21.877018 -8.7249482 2.9571502 -1743.5332 -698.49808 -172.07477 0 0 0.033460054 -0.37064378 4.216227 13402.228 -167.65544 + 100 483.61933 12.440028 11.405863 -7.7749671 42.886648 -23.396327 -1.980193 2.954003 -1888.0547 -1648.7118 -332.0298 -0.099139345 0.11500091 0.033044702 -0.3701566 42.83112 13235.861 606.14668 + 200 452.03836 11.627678 11.47094 -8.2534927 41.690123 -22.521598 -4.273021 2.9600599 -1906.2904 -1609.02 -265.94404 -0.20527926 0.49305948 0.031504957 -0.36829556 41.729191 12619.125 583.5476 + 300 470.25997 12.096389 11.739306 -8.3750153 43.180131 -21.755813 -7.7032433 2.9714114 -1968.7685 290.49656 251.72564 -0.21935745 0.56300721 0.029467915 -0.36568855 43.236828 11803.2 1152.6851 + 400 459.46597 11.818737 12.502421 -8.5240576 49.109699 -24.824142 2.9744597 2.9794185 -2335.993 1368.7398 570.03286 -0.028366234 0.0094148316 0.028338146 -0.36416383 49.028096 11350.678 1381.0251 + 500 442.73121 11.388273 11.19396 -8.6488583 45.427771 -22.825143 16.22356 2.9684828 -2113.91 -272.84753 185.53392 0.091614289 0.098205455 0.028793585 -0.36478567 45.368325 11533.101 1000.6119 + 600 493.47034 12.693424 11.91335 -8.4625706 47.783726 -22.456104 6.837575 2.967236 -2023.8117 -918.27943 -2.4106994 0.093360761 0.10198539 0.029589188 -0.36584873 47.725157 11851.775 904.52944 + 700 470.04548 12.090871 10.348757 -8.278182 42.626187 -20.571698 -5.7252564 2.9560528 -1806.9448 -1418.2247 -148.41657 0.075011202 0.065835696 0.030359455 -0.36685105 42.558523 12160.301 715.22796 + 800 458.04928 11.782296 11.152029 -8.0926613 45.160336 -21.885719 -6.7745694 2.9575472 -1894.3641 -1329.3179 -136.42193 0.011114896 0.0014455064 0.030808183 -0.3674233 45.076543 12340.037 678.21261 + 900 468.60547 12.05383 10.937315 -8.0319335 45.604542 -21.816625 5.586068 2.9578604 -1890.4653 -1271.1107 -111.89061 -0.020285587 0.0048148677 0.030774258 -0.36738033 45.521594 12326.448 735.24377 + 1000 427.44192 10.99499 11.916587 -8.2229199 45.264242 -22.833545 6.9260573 2.960122 -2007.6188 -1179.7125 -70.907567 -0.062733519 0.046047757 0.030329191 -0.36681215 45.191633 12148.179 637.98311 +Loop time of 0.248186 on 1 procs for 1000 steps with 200 atoms + +Performance: 348.126 ns/day, 0.069 hours/ns, 4029.238 timesteps/s, 805.848 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 | 0.14654 | 0.14654 | 0.14654 | 0.0 | 59.04 +Neigh | 0.00099986 | 0.00099986 | 0.00099986 | 0.0 | 0.40 +Comm | 0.0041628 | 0.0041628 | 0.0041628 | 0.0 | 1.68 +Output | 0.00018019 | 0.00018019 | 0.00018019 | 0.0 | 0.07 +Modify | 0.094878 | 0.094878 | 0.094878 | 0.0 | 38.23 +Other | | 0.001424 | | | 0.57 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1346 ave 1346 max 1346 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 10328 ave 10328 max 10328 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10328 +Ave neighs/atom = 51.64 +Neighbor list builds = 4 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++.2 b/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++.2 new file mode 100644 index 0000000000..fd8dd409ae --- /dev/null +++ b/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++.2 @@ -0,0 +1,106 @@ +LAMMPS (28 Mar 2023) +Processor partition = 2 + using 1 OpenMP thread(s) per MPI task +variable ibead uloop 99 pad + +units metal +atom_style atomic +atom_modify map yes +boundary p p p +pair_style lj/cut 9.5251 +read_data data.metalnpt${ibead} +read_data data.metalnpt03 +Reading data file ... + orthogonal box = (-11.876697 -11.876697 -11.876697) to (11.876697 11.876697 11.876697) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 200 atoms + reading velocities ... + 200 velocities + read_data CPU = 0.001 seconds + +pair_coeff * * 0.00965188 3.4 +pair_modify shift yes + +mass 1 39.948 + +timestep 0.001 + +velocity all create 0.0 ${ibead} +velocity all create 0.0 03 + +fix 1 all pimd/langevin ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no + +Initializing PIMD BZP barostat... +The barostat mass is W = 2.3401256650800001e+01 + +thermo_style custom step temp f_1[*] vol press +thermo 100 +thermo_modify norm no + +# dump dcd all custom 100 ${ibead}.dcd id type xu yu zu vx vy vz ix iy iz fx fy fz +# dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f" + +run 1000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule + +Initializing PI Langevin equation thermostat... +Bead ID | omega | tau | c1 | c2 + 0 0.00000000e+00 1.00000000e+00 9.99500125e-01 3.16148726e-02 + 1 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01 + 2 1.18509233e+02 4.21908054e-03 8.88243614e-01 4.59372705e-01 + 3 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01 +PILE_L thermostat successfully initialized! + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.5251 + ghost atom cutoff = 11.5251 + binsize = 5.76255, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.121 | 3.121 | 3.121 Mbytes + Step Temp f_1[1] f_1[2] f_1[3] f_1[4] f_1[5] f_1[6] f_1[7] f_1[8] f_1[9] f_1[10] f_1[11] f_1[12] f_1[13] f_1[14] f_1[15] Volume Press + 0 0 0 10.862314 -7.320388 4.3005229 -21.877018 -8.7249482 2.9571502 -1743.5332 -698.49808 -172.07477 0 0 0.033460054 -0.37064378 4.216227 13402.228 -175.34503 + 100 455.18121 11.708521 11.48472 -7.8033686 42.886648 -23.396327 -1.980193 2.954003 -1888.0547 -1648.7118 -332.0298 -0.099139345 0.11500091 0.033044702 -0.3701566 42.83112 13235.861 526.41632 + 200 460.81997 11.853566 10.817157 -8.2276485 41.690123 -22.521598 -4.273021 2.9600599 -1906.2904 -1609.02 -265.94404 -0.20527926 0.49305948 0.031504957 -0.36829556 41.729191 12619.125 615.80924 + 300 481.48652 12.385166 10.035423 -8.3866916 43.180131 -21.755813 -7.7032433 2.9714114 -1968.7685 290.49656 251.72564 -0.21935745 0.56300721 0.029467915 -0.36568855 43.236828 11803.2 1169.2917 + 400 487.3584 12.536208 11.766522 -8.3643382 49.109699 -24.824142 2.9744597 2.9794185 -2335.993 1368.7398 570.03286 -0.028366234 0.0094148316 0.028338146 -0.36416383 49.028096 11350.678 1574.1427 + 500 446.36019 11.48162 12.144202 -8.680266 45.427771 -22.825143 16.22356 2.9684828 -2113.91 -272.84753 185.53392 0.091614289 0.098205455 0.028793585 -0.36478567 45.368325 11533.101 979.68395 + 600 500.3783 12.871115 11.075008 -8.47833 47.783726 -22.456104 6.837575 2.967236 -2023.8117 -918.27943 -2.4106994 0.093360761 0.10198539 0.029589188 -0.36584873 47.725157 11851.775 912.39361 + 700 435.40634 11.199857 10.923558 -8.3090105 42.626187 -20.571698 -5.7252564 2.9560528 -1806.9448 -1418.2247 -148.41657 0.075011202 0.065835696 0.030359455 -0.36685105 42.558523 12160.301 617.20857 + 800 446.82793 11.493652 11.599712 -8.0900498 45.160336 -21.885719 -6.7745694 2.9575472 -1894.3641 -1329.3179 -136.42193 0.011114896 0.0014455064 0.030808183 -0.3674233 45.076543 12340.037 652.13243 + 900 448.28506 11.531133 12.130739 -8.0810557 45.604542 -21.816625 5.586068 2.9578604 -1890.4653 -1271.1107 -111.89061 -0.020285587 0.0048148677 0.030774258 -0.36738033 45.521594 12326.448 674.68073 + 1000 440.94913 11.342433 10.765654 -8.1419484 45.264242 -22.833545 6.9260573 2.960122 -2007.6188 -1179.7125 -70.907567 -0.062733519 0.046047757 0.030329191 -0.36681215 45.191633 12148.179 730.67128 +Loop time of 0.248185 on 1 procs for 1000 steps with 200 atoms + +Performance: 348.128 ns/day, 0.069 hours/ns, 4029.259 timesteps/s, 805.852 katom-step/s +97.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.14702 | 0.14702 | 0.14702 | 0.0 | 59.24 +Neigh | 0.0010003 | 0.0010003 | 0.0010003 | 0.0 | 0.40 +Comm | 0.0039821 | 0.0039821 | 0.0039821 | 0.0 | 1.60 +Output | 0.00023527 | 0.00023527 | 0.00023527 | 0.0 | 0.09 +Modify | 0.094519 | 0.094519 | 0.094519 | 0.0 | 38.08 +Other | | 0.001427 | | | 0.58 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1346 ave 1346 max 1346 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 10313 ave 10313 max 10313 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10313 +Ave neighs/atom = 51.565 +Neighbor list builds = 4 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++.3 b/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++.3 new file mode 100644 index 0000000000..423ebb7d63 --- /dev/null +++ b/examples/PACKAGES/pimd/langevin_metal_units/log.14Jun23.langevin.metal.g++.3 @@ -0,0 +1,106 @@ +LAMMPS (28 Mar 2023) +Processor partition = 3 + using 1 OpenMP thread(s) per MPI task +variable ibead uloop 99 pad + +units metal +atom_style atomic +atom_modify map yes +boundary p p p +pair_style lj/cut 9.5251 +read_data data.metalnpt${ibead} +read_data data.metalnpt04 +Reading data file ... + orthogonal box = (-11.876697 -11.876697 -11.876697) to (11.876697 11.876697 11.876697) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 200 atoms + reading velocities ... + 200 velocities + read_data CPU = 0.001 seconds + +pair_coeff * * 0.00965188 3.4 +pair_modify shift yes + +mass 1 39.948 + +timestep 0.001 + +velocity all create 0.0 ${ibead} +velocity all create 0.0 04 + +fix 1 all pimd/langevin ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no + +Initializing PIMD BZP barostat... +The barostat mass is W = 2.3401256650800001e+01 + +thermo_style custom step temp f_1[*] vol press +thermo 100 +thermo_modify norm no + +# dump dcd all custom 100 ${ibead}.dcd id type xu yu zu vx vy vz ix iy iz fx fy fz +# dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f" + +run 1000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule + +Initializing PI Langevin equation thermostat... +Bead ID | omega | tau | c1 | c2 + 0 0.00000000e+00 1.00000000e+00 9.99500125e-01 3.16148726e-02 + 1 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01 + 2 1.18509233e+02 4.21908054e-03 8.88243614e-01 4.59372705e-01 + 3 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01 +PILE_L thermostat successfully initialized! + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.5251 + ghost atom cutoff = 11.5251 + binsize = 5.76255, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.121 | 3.121 | 3.121 Mbytes + Step Temp f_1[1] f_1[2] f_1[3] f_1[4] f_1[5] f_1[6] f_1[7] f_1[8] f_1[9] f_1[10] f_1[11] f_1[12] f_1[13] f_1[14] f_1[15] Volume Press + 0 0 0 10.794425 -7.3457072 4.3005229 -21.877018 -8.7249482 2.9571502 -1743.5332 -698.49808 -172.07477 0 0 0.033460054 -0.37064378 4.216227 13402.228 -191.02389 + 100 426.01705 10.958338 12.206372 -7.8040582 42.886648 -23.396327 -1.980193 2.954003 -1888.0547 -1648.7118 -332.0298 -0.099139345 0.11500091 0.033044702 -0.3701566 42.83112 13235.861 464.39271 + 200 414.52703 10.662783 11.934129 -8.2331312 41.690123 -22.521598 -4.273021 2.9600599 -1906.2904 -1609.02 -265.94404 -0.20527926 0.49305948 0.031504957 -0.36829556 41.729191 12619.125 502.87052 + 300 424.85622 10.928478 11.681713 -8.357621 43.180131 -21.755813 -7.7032433 2.9714114 -1968.7685 290.49656 251.72564 -0.21935745 0.56300721 0.029467915 -0.36568855 43.236828 11803.2 1058.1162 + 400 485.80103 12.496148 12.255827 -8.3658975 49.109699 -24.824142 2.9744597 2.9794185 -2335.993 1368.7398 570.03286 -0.028366234 0.0094148316 0.028338146 -0.36416383 49.028096 11350.678 1570.2486 + 500 462.99006 11.909386 11.187609 -8.6934698 45.427771 -22.825143 16.22356 2.9684828 -2113.91 -272.84753 185.53392 0.091614289 0.098205455 0.028793585 -0.36478567 45.368325 11533.101 1014.2134 + 600 465.24407 11.967366 11.168375 -8.4422887 47.783726 -22.456104 6.837575 2.967236 -2023.8117 -918.27943 -2.4106994 0.093360761 0.10198539 0.029589188 -0.36584873 47.725157 11851.775 864.12413 + 700 426.16111 10.962044 11.000011 -8.2855512 42.626187 -20.571698 -5.7252564 2.9560528 -1806.9448 -1418.2247 -148.41657 0.075011202 0.065835696 0.030359455 -0.36685105 42.558523 12160.301 614.76939 + 800 454.53159 11.691811 10.834606 -8.0654281 45.160336 -21.885719 -6.7745694 2.9575472 -1894.3641 -1329.3179 -136.42193 0.011114896 0.0014455064 0.030808183 -0.3674233 45.076543 12340.037 684.85907 + 900 441.72064 11.362278 10.4492 -8.0786302 45.604542 -21.816625 5.586068 2.9578604 -1890.4653 -1271.1107 -111.89061 -0.020285587 0.0048148677 0.030774258 -0.36738033 45.521594 12326.448 659.68525 + 1000 429.90929 11.058457 11.851933 -8.1578394 45.264242 -22.833545 6.9260573 2.960122 -2007.6188 -1179.7125 -70.907567 -0.062733519 0.046047757 0.030329191 -0.36681215 45.191633 12148.179 698.73278 +Loop time of 0.248175 on 1 procs for 1000 steps with 200 atoms + +Performance: 348.141 ns/day, 0.069 hours/ns, 4029.409 timesteps/s, 805.882 katom-step/s +98.1% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.14919 | 0.14919 | 0.14919 | 0.0 | 60.12 +Neigh | 0.00099112 | 0.00099112 | 0.00099112 | 0.0 | 0.40 +Comm | 0.0040992 | 0.0040992 | 0.0040992 | 0.0 | 1.65 +Output | 0.0001723 | 0.0001723 | 0.0001723 | 0.0 | 0.07 +Modify | 0.092299 | 0.092299 | 0.092299 | 0.0 | 37.19 +Other | | 0.00142 | | | 0.57 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1346 ave 1346 max 1346 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 10332 ave 10332 max 10332 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10332 +Ave neighs/atom = 51.66 +Neighbor list builds = 4 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd/lj/run.sh b/examples/PACKAGES/pimd/langevin_metal_units/run.sh similarity index 100% rename from examples/PACKAGES/pimd/lj/run.sh rename to examples/PACKAGES/pimd/langevin_metal_units/run.sh diff --git a/examples/PACKAGES/pimd/lj_reduced_units/data.lj01 b/examples/PACKAGES/pimd/langevin_reduced_units/data.lj01 similarity index 100% rename from examples/PACKAGES/pimd/lj_reduced_units/data.lj01 rename to examples/PACKAGES/pimd/langevin_reduced_units/data.lj01 diff --git a/examples/PACKAGES/pimd/lj_reduced_units/data.lj02 b/examples/PACKAGES/pimd/langevin_reduced_units/data.lj02 similarity index 100% rename from examples/PACKAGES/pimd/lj_reduced_units/data.lj02 rename to examples/PACKAGES/pimd/langevin_reduced_units/data.lj02 diff --git a/examples/PACKAGES/pimd/lj_reduced_units/in.lmp b/examples/PACKAGES/pimd/langevin_reduced_units/in.lmp similarity index 56% rename from examples/PACKAGES/pimd/lj_reduced_units/in.lmp rename to examples/PACKAGES/pimd/langevin_reduced_units/in.lmp index 012214c4b2..80bfbe4956 100644 --- a/examples/PACKAGES/pimd/lj_reduced_units/in.lmp +++ b/examples/PACKAGES/pimd/langevin_reduced_units/in.lmp @@ -18,9 +18,9 @@ fix 1 all pimd/langevin ensemble nvt integrator obabo temp 1.00888 lj 0.00965188 thermo_style custom step temp f_1[*] vol press thermo 100 -thermo_modify norm no format line "%d %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f" +thermo_modify norm no -dump dcd all custom 1 ${ibead}.xyz id type x y z vx vy vz ix iy iz fx fy fz -dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f" +#dump dcd all custom 1 ${ibead}.lammpstrj id type x y z vx vy vz ix iy iz fx fy fz +#dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f" run 1000 diff --git a/examples/PACKAGES/pimd/langevin_reduced_units/log.14Jun23.langevin.reduced.g++ b/examples/PACKAGES/pimd/langevin_reduced_units/log.14Jun23.langevin.reduced.g++ new file mode 100644 index 0000000000..4ed421dddb --- /dev/null +++ b/examples/PACKAGES/pimd/langevin_reduced_units/log.14Jun23.langevin.reduced.g++ @@ -0,0 +1,2 @@ +LAMMPS (28 Mar 2023) +Running on 2 partitions of processors diff --git a/examples/PACKAGES/pimd/langevin_reduced_units/log.14Jun23.langevin.reduced.g++.0 b/examples/PACKAGES/pimd/langevin_reduced_units/log.14Jun23.langevin.reduced.g++.0 new file mode 100644 index 0000000000..d219e20845 --- /dev/null +++ b/examples/PACKAGES/pimd/langevin_reduced_units/log.14Jun23.langevin.reduced.g++.0 @@ -0,0 +1,97 @@ +LAMMPS (28 Mar 2023) +Processor partition = 0 + using 1 OpenMP thread(s) per MPI task +variable ibead uloop 32 pad + +units lj +atom_style atomic +atom_modify map yes +boundary p p p +pair_style lj/cut 2.8015 +read_data data.lj${ibead} +read_data data.lj01 +Reading data file ... + orthogonal box = (-3.4945131 -3.4945131 -3.4945131) to (3.4945131 3.4945131 3.4945131) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 200 atoms + read_data CPU = 0.001 seconds + +pair_coeff * * 1.0 1.0 +pair_modify shift yes + +mass 1 1.0 + +timestep 0.00044905847 + +fix 1 all pimd/langevin ensemble nvt integrator obabo temp 1.00888 lj 0.00965188 3.4 39.948 4.135667403e-3 1.03646168908e-4 thermostat PILE_L ${ibead} +fix 1 all pimd/langevin ensemble nvt integrator obabo temp 1.00888 lj 0.00965188 3.4 39.948 4.135667403e-3 1.03646168908e-4 thermostat PILE_L 01 + +thermo_style custom step temp f_1[*] vol press +thermo 100 +thermo_modify norm no + +#dump dcd all custom 1 ${ibead}.lammpstrj id type x y z vx vy vz ix iy iz fx fy fz +#dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f" + +run 1000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule + +Initializing PI Langevin equation thermostat... +Bead ID | omega | tau | c1 | c2 + 0 0.00000000e+00 1.00000000e+00 9.99775496e-01 2.11886210e-02 + 1 1.31777963e+02 3.79426112e-03 9.42540858e-01 3.34090903e-01 +PILE_L thermostat successfully initialized! + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.1015 + ghost atom cutoff = 3.1015 + binsize = 1.55075, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.117 | 3.117 | 3.117 Mbytes + Step Temp f_1[1] f_1[2] f_1[3] f_1[4] f_1[5] f_1[6] f_1[7] f_1[8] f_1[9] f_1[10] Volume Press + 0 0 0 0 -875.67022 841866.06 -843041.14 253.30998 382.47517 -1646.2945 -1.9663356 -0.82731217 341.38937 -1.3810467 + 100 14.815998 4422.5753 0 -534.91485 5336.9805 -409.03828 7790.9787 306.80845 -0.79877176 13.250868 8.3263811 341.38937 12.561531 + 200 13.762526 4108.114 0 -535.07896 4177.1707 63.548813 -8225.489 308.68383 0.1240984 12.723365 8.0800159 341.38937 12.1757 + 300 12.566448 3751.0847 0 -493.13907 3999.3337 -31.433066 8675.7059 309.21599 -0.061382631 14.105486 8.6052841 341.38937 12.245009 + 400 11.843976 3535.4267 0 -515.14836 3784.077 -23.971605 -81.467506 309.02093 -0.046811856 13.638064 8.2470184 341.38937 11.61585 + 500 11.100239 3313.4214 0 -521.49831 3555.6926 -56.076799 648.94757 309.45936 -0.10950702 12.805213 7.7261445 341.38937 10.991018 + 600 9.9616183 2973.5431 0 -462.72888 3219.061 41.992567 3171.6576 309.48724 0.082003271 13.759365 8.0375919 341.38937 11.071546 + 700 9.3388468 2787.6458 0 -501.33865 2901.4483 81.033913 2000.5159 309.02619 0.15824338 12.744135 7.4580508 341.38937 10.129991 + 800 8.9069211 2658.716 0 -523.1858 2864.6773 -29.435005 2329.1521 308.67617 -0.057480808 11.604242 6.8135454 341.38937 9.3513467 + 900 8.5046965 2538.6519 0 -543.75602 2597.5491 50.752591 601.47078 308.62547 0.099109884 10.497389 6.2142574 341.38937 8.6389792 + 1000 8.0725601 2409.6592 0 -571.72872 2533.47 -23.431499 -1267.4683 308.58765 -0.045757135 9.421094 5.5928021 341.38937 7.8375753 +Loop time of 0.201181 on 1 procs for 1000 steps with 200 atoms + +Performance: 192854.150 tau/day, 4970.640 timesteps/s, 994.128 katom-step/s +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.11949 | 0.11949 | 0.11949 | 0.0 | 59.39 +Neigh | 0.011868 | 0.011868 | 0.011868 | 0.0 | 5.90 +Comm | 0.0041169 | 0.0041169 | 0.0041169 | 0.0 | 2.05 +Output | 0.00011916 | 0.00011916 | 0.00011916 | 0.0 | 0.06 +Modify | 0.064249 | 0.064249 | 0.064249 | 0.0 | 31.94 +Other | | 0.00134 | | | 0.67 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1117 ave 1117 max 1117 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7492 ave 7492 max 7492 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7492 +Ave neighs/atom = 37.46 +Neighbor list builds = 55 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd/langevin_reduced_units/log.14Jun23.langevin.reduced.g++.1 b/examples/PACKAGES/pimd/langevin_reduced_units/log.14Jun23.langevin.reduced.g++.1 new file mode 100644 index 0000000000..0804a3488a --- /dev/null +++ b/examples/PACKAGES/pimd/langevin_reduced_units/log.14Jun23.langevin.reduced.g++.1 @@ -0,0 +1,97 @@ +LAMMPS (28 Mar 2023) +Processor partition = 1 + using 1 OpenMP thread(s) per MPI task +variable ibead uloop 32 pad + +units lj +atom_style atomic +atom_modify map yes +boundary p p p +pair_style lj/cut 2.8015 +read_data data.lj${ibead} +read_data data.lj02 +Reading data file ... + orthogonal box = (-3.4945131 -3.4945131 -3.4945131) to (3.4945131 3.4945131 3.4945131) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 200 atoms + read_data CPU = 0.001 seconds + +pair_coeff * * 1.0 1.0 +pair_modify shift yes + +mass 1 1.0 + +timestep 0.00044905847 + +fix 1 all pimd/langevin ensemble nvt integrator obabo temp 1.00888 lj 0.00965188 3.4 39.948 4.135667403e-3 1.03646168908e-4 thermostat PILE_L ${ibead} +fix 1 all pimd/langevin ensemble nvt integrator obabo temp 1.00888 lj 0.00965188 3.4 39.948 4.135667403e-3 1.03646168908e-4 thermostat PILE_L 02 + +thermo_style custom step temp f_1[*] vol press +thermo 100 +thermo_modify norm no + +#dump dcd all custom 1 ${ibead}.lammpstrj id type x y z vx vy vz ix iy iz fx fy fz +#dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f" + +run 1000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule + +Initializing PI Langevin equation thermostat... +Bead ID | omega | tau | c1 | c2 + 0 0.00000000e+00 1.00000000e+00 9.99775496e-01 2.11886210e-02 + 1 1.31777963e+02 3.79426112e-03 9.42540858e-01 3.34090903e-01 +PILE_L thermostat successfully initialized! + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.1015 + ghost atom cutoff = 3.1015 + binsize = 1.55075, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.117 | 3.117 | 3.117 Mbytes + Step Temp f_1[1] f_1[2] f_1[3] f_1[4] f_1[5] f_1[6] f_1[7] f_1[8] f_1[9] f_1[10] Volume Press + 0 0 0 843646.47 -904.74343 841866.06 -843041.14 253.30998 382.47517 -1646.2945 -1.9663356 -0.82731217 341.38937 -0.58528882 + 100 3.1994696 955.04167 1014.3663 -520.08788 5336.9805 -409.03828 7790.9787 306.80845 -0.79877176 13.250868 8.3263811 341.38937 5.9400539 + 200 2.0518234 612.46927 541.77919 -550.11284 4177.1707 63.548813 -8225.489 308.68383 0.1240984 12.723365 8.0800159 341.38937 5.1568532 + 300 2.0005565 597.16612 636.76107 -492.53916 3999.3337 -31.433066 8675.7059 309.21599 -0.061382631 14.105486 8.6052841 341.38937 6.1061183 + 400 2.1301774 635.85796 629.2996 -501.35894 3784.077 -23.971605 -81.467506 309.02093 -0.046811856 13.638064 8.2470184 341.38937 6.0950651 + 500 2.1090509 629.55171 661.4048 -527.18699 3555.6926 -56.076799 648.94757 309.45936 -0.10950702 12.805213 7.7261445 341.38937 5.6641225 + 600 2.1073653 629.04855 563.33543 -484.13719 3219.061 41.992567 3171.6576 309.48724 0.082003271 13.759365 8.0375919 341.38937 6.2053973 + 700 1.9719777 588.63535 524.29409 -497.78822 2901.4483 81.033913 2000.5159 309.02619 0.15824338 12.744135 7.4580508 341.38937 5.9107525 + 800 2.0469949 611.02799 634.76301 -516.64387 2864.6773 -29.435005 2329.1521 308.67617 -0.057480808 11.604242 6.8135454 341.38937 5.445481 + 900 1.9587942 584.70008 554.57541 -536.62232 2597.5491 50.752591 601.47078 308.62547 0.099109884 10.497389 6.2142574 341.38937 4.9080572 + 1000 2.0978185 626.19882 628.7595 -559.41879 2533.47 -23.431499 -1267.4683 308.58765 -0.045757135 9.421094 5.5928021 341.38937 4.5477372 +Loop time of 0.20118 on 1 procs for 1000 steps with 200 atoms + +Performance: 192855.450 tau/day, 4970.674 timesteps/s, 994.135 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 | 0.12009 | 0.12009 | 0.12009 | 0.0 | 59.69 +Neigh | 0.012807 | 0.012807 | 0.012807 | 0.0 | 6.37 +Comm | 0.0040331 | 0.0040331 | 0.0040331 | 0.0 | 2.00 +Output | 0.00012271 | 0.00012271 | 0.00012271 | 0.0 | 0.06 +Modify | 0.062764 | 0.062764 | 0.062764 | 0.0 | 31.20 +Other | | 0.001361 | | | 0.68 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1117 ave 1117 max 1117 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7460 ave 7460 max 7460 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7460 +Ave neighs/atom = 37.3 +Neighbor list builds = 57 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd/lj_reduced_units/run.sh b/examples/PACKAGES/pimd/langevin_reduced_units/run.sh similarity index 100% rename from examples/PACKAGES/pimd/lj_reduced_units/run.sh rename to examples/PACKAGES/pimd/langevin_reduced_units/run.sh