diff --git a/examples/USER/misc/tersoff_shift/BNC.tersoff b/examples/USER/misc/tersoff_shift/BNC.tersoff deleted file mode 100644 index 1630062524..0000000000 --- a/examples/USER/misc/tersoff_shift/BNC.tersoff +++ /dev/null @@ -1,74 +0,0 @@ -# DATE: 2013-03-21 CONTRIBUTOR: Cem Sevik CITATION: Kinaci, Haskins, Sevik and Cagin, Phys Rev B, 86, 115410 (2012) -# Tersoff parameters for B, C, and BN-C hybrid based graphene like nano structures -# multiple entries can be added to this file, LAMMPS reads the ones it needs - -# these entries are in LAMMPS "metal" units: -# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms -# other quantities are unitless - -# Cem Sevik (csevik at anadolu.edu.tr) takes full blame for this -# file. It specifies B-N, B-C, and N-C interaction parameters -# generated and published by the reseacrh group of Prof. Tahir Cagin. - -# 1. Physical Review B 84, 085409 2011 -# Characterization of thermal transport in low-dimensional boron nitride nanostructures, -# - -# 2. Physical Review B 86, 075403 2012 -# Influence of disorder on thermal transport properties of boron nitride nanostructures -# - -# 3. Physical Review B 86, 075403 2012, Please see for further information about B-C and N-C parameters -# Thermal conductivity of BN-C nanostructures -# - -# The file also specifies C-C, interaction parameters -# generated and published by the reseacrh group of Dr. D. A. Broido -# Physical Review B 81, 205441 2010 -# Optimized Tersoff and Brenner empirical potential parameters for -# lattice dynamics and phonon thermal transport in carbon nanotubes and graphene - -# Users in referring the full parameters can cite the full parameter paper (3) as: -# A. Kinaci, J. B. Haskins, C. Sevik, T. Cagin, Physical Review B 86, 115410 (2012) -# Thermal conductivity of BN-C nanostructures -# - -# format of a single entry (one or more lines): -# element 1, element 2, element 3, -# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A - -N B B 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0 -N B N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0 -N B C 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0 - -B N B 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0 -B N N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0 -B N C 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0 - -N N B 3.0 1.0 0.0 17.7959 5.9484 0.00000 0.6184432 0.019251 2.6272721 138.77866 2.0 0.1 2.8293093 128.86866 -N N N 3.0 1.0 0.0 17.7959 5.9484 0.00000 0.6184432 0.019251 2.6272721 138.77866 2.0 0.1 2.8293093 128.86866 -N N C 3.0 1.0 0.0 17.7959 5.9484 0.00000 0.6184432 0.019251 2.6272721 138.77866 2.0 0.1 2.8293093 128.86866 - -B B B 3.0 1.0 0.0 0.52629 0.001587 0.5 3.9929061 1.6e-6 2.0774982 43.132016 2.0 0.1 2.2372578 40.0520156 -B B N 3.0 1.0 0.0 0.52629 0.001587 0.5 3.9929061 1.6e-6 2.0774982 43.132016 2.0 0.1 2.2372578 40.0520156 -B B C 3.0 1.0 0.0 0.52629 0.001587 0.5 3.9929061 1.6e-6 2.0774982 43.132016 2.0 0.1 2.2372578 40.0520156 - -C C C 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2119 430.00 1.95 0.15 3.4879 1393.6 -C C B 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2119 430.00 1.95 0.15 3.4879 1393.6 -C C N 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2119 430.00 1.95 0.15 3.4879 1393.6 - -C B B 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78 -C B N 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78 -C B C 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78 - -C N B 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78 -C N N 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78 -C N C 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78 - -B C C 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78 -B C B 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78 -B C N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78 - -N C C 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78 -N C B 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78 -N C N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78 diff --git a/examples/USER/misc/tersoff_shift/BNC.tersoff b/examples/USER/misc/tersoff_shift/BNC.tersoff new file mode 120000 index 0000000000..a85156c694 --- /dev/null +++ b/examples/USER/misc/tersoff_shift/BNC.tersoff @@ -0,0 +1 @@ +../../../../potentials/BNC.tersoff \ No newline at end of file diff --git a/examples/USER/misc/tersoff_shift/Si.tersoff b/examples/USER/misc/tersoff_shift/Si.tersoff deleted file mode 100644 index fa565df42b..0000000000 --- a/examples/USER/misc/tersoff_shift/Si.tersoff +++ /dev/null @@ -1,18 +0,0 @@ -# DATE: 2007-10-25 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 37, 6991 (1988) - -# Tersoff parameters for various elements and mixtures -# multiple entries can be added to this file, LAMMPS reads the ones it needs -# these entries are in LAMMPS "metal" units: -# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms -# other quantities are unitless - -# This is the Si parameterization from a particular Tersoff paper: -# J. Tersoff, PRB, 37, 6991 (1988) -# See the SiCGe.tersoff file for different Si variants. - -# format of a single entry (one or more lines): -# element 1, element 2, element 3, -# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A - -Si Si Si 3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956 - 0.33675 1.3258 95.373 3.0 0.2 3.2394 3264.7 diff --git a/examples/USER/misc/tersoff_shift/Si.tersoff b/examples/USER/misc/tersoff_shift/Si.tersoff new file mode 120000 index 0000000000..66da32ce2e --- /dev/null +++ b/examples/USER/misc/tersoff_shift/Si.tersoff @@ -0,0 +1 @@ +../../../../potentials/Si.tersoff \ No newline at end of file diff --git a/examples/USER/misc/tersoff_shift/in.Si_shift b/examples/USER/misc/tersoff_shift/in.Si_shift index f7d11612ca..ceacc1d8af 100644 --- a/examples/USER/misc/tersoff_shift/in.Si_shift +++ b/examples/USER/misc/tersoff_shift/in.Si_shift @@ -24,7 +24,7 @@ thermo_modify line one format float %20.15g #### Simulation settings #### timestep 0.001 -velocity all create 300.0 12345 dist gaussian mom yes rot yes +velocity all create 300.0 12345 loop geom fix thermostat all nve ############# Output ############### diff --git a/examples/USER/misc/tersoff_shift/in.hBN_no_shift b/examples/USER/misc/tersoff_shift/in.hBN_no_shift index 919f5f98e9..c3c40fe91f 100644 --- a/examples/USER/misc/tersoff_shift/in.hBN_no_shift +++ b/examples/USER/misc/tersoff_shift/in.hBN_no_shift @@ -24,7 +24,7 @@ neigh_modify check yes #### Simulation settings #### timestep 0.001 -#velocity all create 300.0 12345 dist gaussian mom yes rot yes +velocity all create 300.0 12345 loop geom fix thermostat all nve ############# Output ############### diff --git a/examples/USER/misc/tersoff_shift/in.hBN_shift b/examples/USER/misc/tersoff_shift/in.hBN_shift index 3d9d5da55d..3f05a405e2 100644 --- a/examples/USER/misc/tersoff_shift/in.hBN_shift +++ b/examples/USER/misc/tersoff_shift/in.hBN_shift @@ -24,7 +24,7 @@ neigh_modify check yes #### Simulation settings #### timestep 0.001 -#velocity all create 300.0 12345 dist gaussian mom yes rot yes +velocity all create 300.0 12345 loop geom fix thermostat all nve ############# Output ############### diff --git a/examples/USER/misc/tersoff_shift/log.30Nov20.hBN_shift.g++.1 b/examples/USER/misc/tersoff_shift/log.30Nov20.hBN_shift.g++.1 deleted file mode 100644 index 1e1d6d2805..0000000000 --- a/examples/USER/misc/tersoff_shift/log.30Nov20.hBN_shift.g++.1 +++ /dev/null @@ -1,111 +0,0 @@ -LAMMPS (30 Nov 2020) -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use different molecule ids for each layer of hBN -# so that inter- and intra-layer -# interactions can be specified separately -read_data hBN-momolayer-5nm.data -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (46.152980 48.443364 100.00000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 880 atoms -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 = 0.009 seconds -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate - -######################## Potential defition ######################## -pair_style tersoff/shift 0.0 -pair_coeff * * BNC.tersoff B N -Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -#### Simulation settings #### -timestep 0.001 -#velocity all create 300.0 12345 dist gaussian mom yes rot yes -fix thermostat all nve - -############# Output ############### -thermo 100 -thermo_style custom step etotal pe ke temp -thermo_modify lost warn - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.1 - ghost atom cutoff = 4.1 - binsize = 2.05, bins = 23 24 49 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tersoff/shift, perpetual - attributes: full, newton on - pair build: full/bin - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.651 | 6.651 | 6.651 Mbytes -Step TotEng PotEng KinEng Temp - 0 -6551.8376 -6551.8376 0 0 - 100 -6551.8404 -6552.045 0.20459665 1.8007151 - 200 -6551.8415 -6552.0901 0.24854441 2.1875122 - 300 -6551.8417 -6552.0785 0.23679696 2.0841195 - 400 -6551.8417 -6552.0803 0.23866698 2.1005781 - 500 -6551.8415 -6552.0561 0.21461008 1.8888462 - 600 -6551.8414 -6552.0933 0.25192103 2.2172309 - 700 -6551.8418 -6552.085 0.24321116 2.1405727 - 800 -6551.8421 -6552.0818 0.23974657 2.1100799 - 900 -6551.8417 -6552.0803 0.23863749 2.1003185 - 1000 -6551.8407 -6552.0573 0.2165681 1.9060793 -Loop time of 2.01887 on 1 procs for 1000 steps with 880 atoms - -Performance: 42.796 ns/day, 0.561 hours/ns, 495.328 timesteps/s -98.7% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.9692 | 1.9692 | 1.9692 | 0.0 | 97.54 -Bond | 0.00080803 | 0.00080803 | 0.00080803 | 0.0 | 0.04 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.017753 | 0.017753 | 0.017753 | 0.0 | 0.88 -Output | 0.00098974 | 0.00098974 | 0.00098974 | 0.0 | 0.05 -Modify | 0.017247 | 0.017247 | 0.017247 | 0.0 | 0.85 -Other | | 0.01289 | | | 0.64 - -Nlocal: 880.000 ave 880 max 880 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1518.00 ave 1518 max 1518 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0.00000 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15840.0 ave 15840 max 15840 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15840 -Ave neighs/atom = 18.000000 -Ave special neighs/atom = 0.0000000 -Neighbor list builds = 0 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/USER/misc/tersoff_shift/log.30Nov20.hBN_shift0.05_1ns.g++.1 b/examples/USER/misc/tersoff_shift/log.30Nov20.hBN_shift0.05_1ns.g++.1 deleted file mode 100644 index 8301e1b43c..0000000000 --- a/examples/USER/misc/tersoff_shift/log.30Nov20.hBN_shift0.05_1ns.g++.1 +++ /dev/null @@ -1,10101 +0,0 @@ -LAMMPS (30 Nov 2020) -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use different molecule ids for each layer of hBN -# so that inter- and intra-layer -# interactions can be specified separately -read_data hBN-momolayer-5nm.data -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (46.152980 48.443364 100.00000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 880 atoms -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 = 0.010 seconds -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate - -######################## Potential defition ######################## -pair_style tersoff/shift 0.05 -pair_coeff * * BNC.tersoff B N -Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -#### Simulation settings #### -timestep 0.001 -velocity all create 300.0 12345 dist gaussian mom yes rot yes -fix thermostat all nve - -############# Output ############### -thermo 100 -thermo_style custom step etotal pe ke temp -thermo_modify lost warn - -###### Run molecular dynamics ###### -run 1000000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.1 - ghost atom cutoff = 4.1 - binsize = 2.05, bins = 23 24 49 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tersoff/shift, perpetual - attributes: full, newton on - pair build: full/bin - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.651 | 6.651 | 6.651 Mbytes -Step TotEng PotEng KinEng Temp - 0 -6570.526 -6604.6119 34.0859 300 - 100 -6570.3226 -6585.131 14.808443 130.33344 - 200 -6570.3866 -6588.3871 18.000449 158.42722 - 300 -6570.3578 -6587.2177 16.859875 148.3887 - 400 -6570.3787 -6587.8139 17.435253 153.45277 - 500 -6570.366 -6586.756 16.390069 144.2538 - 600 -6570.3747 -6588.4206 18.045847 158.82679 - 700 -6570.3746 -6587.8166 17.441936 153.51159 - 800 -6570.3648 -6587.0656 16.700839 146.98898 - 900 -6570.3748 -6587.4148 17.039997 149.97401 - 1000 -6570.3695 -6587.8211 17.451538 153.5961 - 1100 -6570.3771 -6588.3831 18.006017 158.47623 - 1200 -6570.3789 -6588.136 17.757079 156.28526 - 1300 -6570.3676 -6587.5872 17.21957 151.55449 - 1400 -6570.3723 -6587.7801 17.407844 153.21154 - 1500 -6570.3589 -6587.1061 16.747201 147.39703 - 1600 -6570.3745 -6587.8714 17.496932 153.99563 - 1700 -6570.3667 -6587.2399 16.873167 148.50568 - 1800 -6570.3753 -6588.0344 17.659087 155.4228 - 1900 -6570.3617 -6587.2415 16.879825 148.56429 - 2000 -6570.3662 -6587.2836 16.917397 148.89497 - 2100 -6570.3655 -6586.9101 16.544602 145.61389 - 2200 -6570.374 -6587.5075 17.133433 150.79637 - 2300 -6570.3722 -6588.1417 17.769475 156.39436 - 2400 -6570.372 -6588.1554 17.783439 156.51726 - 2500 -6570.3704 -6587.7139 17.343534 152.64552 - 2600 -6570.3641 -6586.9389 16.574814 145.8798 - 2700 -6570.3706 -6588.4558 18.085187 159.17304 - 2800 -6570.3705 -6587.1863 16.815771 148.00053 - 2900 -6570.3686 -6587.4406 17.071994 150.25562 - 3000 -6570.3658 -6587.7307 17.364937 152.8339 - 3100 -6570.3707 -6587.2454 16.874669 148.51891 - 3200 -6570.3659 -6586.9792 16.613212 146.21774 - 3300 -6570.3707 -6588.2657 17.894984 157.499 - 3400 -6570.3694 -6587.3832 17.013762 149.7431 - 3500 -6570.3735 -6588.0012 17.627698 155.14654 - 3600 -6570.3629 -6587.2648 16.901936 148.75889 - 3700 -6570.3718 -6587.6481 17.27621 152.05299 - 3800 -6570.3707 -6588.1148 17.744066 156.17072 - 3900 -6570.3598 -6586.9648 16.604987 146.14536 - 4000 -6570.3735 -6587.7216 17.348133 152.686 - 4100 -6570.3667 -6587.3405 16.973849 149.39182 - 4200 -6570.3631 -6587.1599 16.796833 147.83385 - 4300 -6570.3697 -6587.6143 17.244647 151.7752 - 4400 -6570.371 -6587.4239 17.052938 150.08791 - 4500 -6570.3695 -6587.3741 17.004577 149.66227 - 4600 -6570.3694 -6587.2127 16.843329 148.24307 - 4700 -6570.3664 -6587.5577 17.191248 151.30521 - 4800 -6570.3711 -6588.3604 17.989327 158.32934 - 4900 -6570.3713 -6587.7409 17.369588 152.87483 - 5000 -6570.3668 -6587.6582 17.291424 152.18689 - 5100 -6570.372 -6587.9489 17.576937 154.69978 - 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183700 -6570.3721 -6587.8355 17.463339 153.69996 - 183800 -6570.3689 -6587.7753 17.406354 153.19842 - 183900 -6570.3658 -6587.1498 16.784069 147.72152 - 184000 -6570.3661 -6587.8969 17.530745 154.29322 - 184100 -6570.3705 -6587.4072 17.036697 149.94496 - 184200 -6570.3699 -6587.145 16.775129 147.64283 - 184300 -6570.3692 -6586.7847 16.415494 144.47757 - 184400 -6570.371 -6587.6396 17.268552 151.98559 - 184500 -6570.3657 -6587.4024 17.036699 149.94498 - 184600 -6570.3732 -6588.0273 17.654117 155.37906 - 184700 -6570.3655 -6587.4874 17.121808 150.69405 - 184800 -6570.371 -6587.8705 17.49953 154.01849 - 184900 -6570.3668 -6587.3446 16.977819 149.42676 - 185000 -6570.3701 -6587.1994 16.829309 148.11968 - 185100 -6570.3653 -6587.7678 17.402473 153.16427 - 185200 -6570.3699 -6587.915 17.545065 154.41926 - 185300 -6570.3737 -6587.637 17.263346 151.93977 - 185400 -6570.3723 -6587.8211 17.4488 153.57201 - 185500 -6570.3678 -6587.437 17.069221 150.23122 - 185600 -6570.3716 -6587.6927 17.321174 152.44873 - 185700 -6570.3715 -6587.5932 17.221722 151.57343 - 185800 -6570.3649 -6587.0863 16.721354 147.16953 - 185900 -6570.3763 -6587.8158 17.439455 153.48976 - 186000 -6570.364 -6587.19 16.825975 148.09034 - 186100 -6570.3673 -6587.5169 17.1496 150.93866 - 186200 -6570.3675 -6587.4523 17.084814 150.36845 - 186300 -6570.3703 -6587.7419 17.371559 152.89218 - 186400 -6570.3627 -6587.6633 17.300628 152.2679 - 186500 -6570.3742 -6587.6393 17.265092 151.95514 - 186600 -6570.3683 -6587.3413 16.97303 149.38462 - 186700 -6570.3714 -6587.5778 17.206438 151.43891 - 186800 -6570.3649 -6587.0991 16.7342 147.2826 - 186900 -6570.3732 -6587.7279 17.354739 152.74415 - 187000 -6570.3743 -6588.05 17.675692 155.56895 - 187100 -6570.3697 -6587.753 17.383331 152.99579 - 187200 -6570.3653 -6587.1572 16.791829 147.78981 - 187300 -6570.3687 -6587.2853 16.916633 148.88824 - 187400 -6570.3764 -6588.196 17.819603 156.83555 - 187500 -6570.3701 -6587.4846 17.11447 150.62947 - 187600 -6570.3694 -6587.9926 17.623187 155.10683 - 187700 -6570.3661 -6587.3143 16.948272 149.16671 - 187800 -6570.3727 -6587.8526 17.479883 153.84558 - 187900 -6570.3677 -6587.2293 16.861524 148.40321 - 188000 -6570.3696 -6587.7057 17.336023 152.57942 - 188100 -6570.3722 -6587.6882 17.31604 152.40354 - 188200 -6570.3738 -6587.7547 17.38093 152.97466 - 188300 -6570.3748 -6587.7251 17.350336 152.7054 - 188400 -6570.3725 -6587.7453 17.372804 152.90314 - 188500 -6570.3666 -6587.3764 17.009796 149.7082 - 188600 -6570.3673 -6587.4872 17.119907 150.67732 - 188700 -6570.3709 -6587.6968 17.325895 152.49028 - 188800 -6570.3731 -6587.6802 17.307134 152.32516 - 188900 -6570.3699 -6587.3766 17.006715 149.68108 - 189000 -6570.3699 -6587.5851 17.215155 151.51563 - 189100 -6570.3703 -6587.3008 16.930455 149.0099 - 189200 -6570.3701 -6587.5182 17.148057 150.92508 - 189300 -6570.3754 -6587.5941 17.218634 151.54625 - 189400 -6570.3652 -6587.394 17.028783 149.87531 - 189500 -6570.3731 -6587.6446 17.271484 152.01139 - 189600 -6570.3694 -6587.3111 16.941724 149.10908 - 189700 -6570.3717 -6588.0782 17.706413 155.83933 - 189800 -6570.37 -6587.4318 17.061761 150.16556 - 189900 -6570.3716 -6587.7433 17.371745 152.89382 - 190000 -6570.3675 -6587.0972 16.72972 147.24317 - 190100 -6570.3657 -6587.0165 16.650797 146.54854 - 190200 -6570.3723 -6587.3005 16.928231 148.99032 - 190300 -6570.3737 -6587.5952 17.221516 151.57161 - 190400 -6570.3743 -6587.8555 17.481197 153.85714 - 190500 -6570.3691 -6587.3697 17.000558 149.6269 - 190600 -6570.3688 -6587.3985 17.029611 149.8826 - 190700 -6570.3725 -6587.8259 17.453358 153.61212 - 190800 -6570.3692 -6587.663 17.293811 152.2079 - 190900 -6570.3654 -6587.2112 16.845781 148.26466 - 191000 -6570.3685 -6587.2252 16.856713 148.36088 - 191100 -6570.3717 -6587.7634 17.391691 153.06937 - 191200 -6570.3653 -6586.8326 16.467222 144.93285 - 191300 -6570.3752 -6587.8121 17.436952 153.46773 - 191400 -6570.3749 -6587.8748 17.49991 154.02184 - 191500 -6570.3655 -6587.5157 17.150198 150.94392 - 191600 -6570.3762 -6587.524 17.147791 150.92274 - 191700 -6570.3595 -6587.3835 17.024016 149.83336 - 191800 -6570.3742 -6587.8419 17.467694 153.73829 - 191900 -6570.3726 -6587.5895 17.216926 151.53121 - 192000 -6570.3649 -6587.6181 17.253118 151.84975 - 192100 -6570.3707 -6587.4348 17.064107 150.18621 - 192200 -6570.3684 -6587.4599 17.091536 150.42762 - 192300 -6570.3758 -6587.9434 17.567623 154.6178 - 192400 -6570.3606 -6587.4627 17.10212 150.52077 - 192500 -6570.3753 -6587.4829 17.107583 150.56885 - 192600 -6570.3689 -6587.5379 17.168938 151.10885 - 192700 -6570.3783 -6588.2805 17.902291 157.56331 - 192800 -6570.3691 -6587.712 17.342904 152.63999 - 192900 -6570.372 -6587.9987 17.626707 155.13781 - 193000 -6570.3671 -6587.1301 16.763055 147.53656 - 193100 -6570.3677 -6586.9993 16.631629 146.37984 - 193200 -6570.3683 -6587.5243 17.155972 150.99474 - 193300 -6570.3681 -6587.2174 16.849322 148.29582 - 193400 -6570.3716 -6587.5913 17.219781 151.55634 - 193500 -6570.3644 -6587.3074 16.942982 149.12015 - 193600 -6570.3792 -6587.8127 17.433414 153.43658 - 193700 -6570.3627 -6587.2279 16.865149 148.43512 - 193800 -6570.3748 -6588.063 17.688191 155.67895 - 193900 -6570.3628 -6587.1561 16.793246 147.80228 - 194000 -6570.3737 -6587.3314 16.957606 149.24887 - 194100 -6570.3629 -6587.1171 16.754242 147.45899 - 194200 -6570.3714 -6587.9188 17.547373 154.43958 - 194300 -6570.3707 -6587.6366 17.265865 151.96194 - 194400 -6570.3677 -6587.3358 16.968072 149.34097 - 194500 -6570.371 -6587.954 17.582999 154.75313 - 194600 -6570.368 -6587.2709 16.902914 148.7675 - 194700 -6570.3653 -6587.4416 17.076257 150.29315 - 194800 -6570.3688 -6587.8237 17.454878 153.62549 - 194900 -6570.3733 -6587.5773 17.204028 151.4177 - 195000 -6570.3702 -6587.5307 17.160462 151.03426 - 195100 -6570.373 -6587.5404 17.167464 151.09588 - 195200 -6570.3719 -6587.9032 17.531296 154.29807 - 195300 -6570.3669 -6587.3005 16.933634 149.03787 - 195400 -6570.364 -6587.3509 16.986957 149.50719 - 195500 -6570.3749 -6587.8167 17.441792 153.51032 - 195600 -6570.3679 -6587.5378 17.169914 151.11745 - 195700 -6570.3741 -6587.9154 17.54127 154.38586 - 195800 -6570.3744 -6588.1274 17.753061 156.2499 - 195900 -6570.3718 -6587.7365 17.364771 152.83244 - 196000 -6570.3672 -6587.6078 17.240573 151.73934 - 196100 -6570.3699 -6587.5737 17.203863 151.41624 - 196200 -6570.3727 -6587.7084 17.335726 152.57681 - 196300 -6570.3624 -6587.2092 16.846805 148.27367 - 196400 -6570.3715 -6587.378 17.006447 149.67873 - 196500 -6570.3739 -6587.6258 17.251952 151.83949 - 196600 -6570.373 -6587.6932 17.320192 152.44008 - 196700 -6570.3646 -6587.3984 17.033805 149.91951 - 196800 -6570.3669 -6587.0731 16.706196 147.03613 - 196900 -6570.3704 -6587.9538 17.583405 154.7567 - 197000 -6570.3639 -6586.9655 16.601657 146.11605 - 197100 -6570.3723 -6587.6937 17.32148 152.45142 - 197200 -6570.3758 -6588.3362 17.96047 158.07537 - 197300 -6570.375 -6587.7318 17.356866 152.76287 - 197400 -6570.3632 -6587.3596 16.996444 149.59068 - 197500 -6570.3774 -6588.1807 17.803339 156.6924 - 197600 -6570.3674 -6587.4083 17.040956 149.98245 - 197700 -6570.3696 -6587.7713 17.401717 153.15761 - 197800 -6570.3717 -6587.809 17.437306 153.47085 - 197900 -6570.3738 -6587.4903 17.116483 150.64719 - 198000 -6570.3741 -6587.7602 17.38606 153.01981 - 198100 -6570.364 -6587.3267 16.962707 149.29375 - 198200 -6570.373 -6587.8987 17.525676 154.24861 - 198300 -6570.3672 -6586.7287 16.36154 144.00271 - 198400 -6570.3744 -6587.6771 17.302754 152.28661 - 198500 -6570.3794 -6587.951 17.571651 154.65325 - 198600 -6570.3659 -6587.6439 17.278031 152.06901 - 198700 -6570.3674 -6587.056 16.688518 146.88054 - 198800 -6570.3667 -6586.9539 16.58718 145.98864 - 198900 -6570.3761 -6587.6646 17.288458 152.16078 - 199000 -6570.3614 -6587.6096 17.248151 151.80603 - 199100 -6570.3742 -6587.1776 16.803466 147.89223 - 199200 -6570.3624 -6586.9538 16.591435 146.02609 - 199300 -6570.3824 -6588.2956 17.913143 157.65883 - 199400 -6570.3663 -6587.3132 16.946869 149.15436 - 199500 -6570.3631 -6587.6693 17.306187 152.31683 - 199600 -6570.3801 -6587.8129 17.432806 153.43124 - 199700 -6570.3669 -6587.0511 16.684184 146.8424 - 199800 -6570.3709 -6587.4464 17.075489 150.28638 - 199900 -6570.3613 -6587.2698 16.9085 148.81666 - 200000 -6570.3774 -6588.0087 17.631254 155.17783 - 200100 -6570.3691 -6587.5482 17.179069 151.19802 - 200200 -6570.3693 -6587.7981 17.428785 153.39585 - 200300 -6570.3731 -6587.6446 17.271512 152.01164 - 200400 -6570.3704 -6587.5189 17.148424 150.92831 - 200500 -6570.3717 -6587.4909 17.119283 150.67183 - 200600 -6570.3795 -6588.329 17.949505 157.97885 - 200700 -6570.3658 -6587.1388 16.773094 147.62491 - 200800 -6570.371 -6587.3093 16.938327 149.07918 - 200900 -6570.3687 -6587.3107 16.942068 149.1121 - 201000 -6570.3725 -6587.4399 17.067377 150.21499 - 201100 -6570.3669 -6587.6739 17.307068 152.32458 - 201200 -6570.3684 -6587.3117 16.943282 149.12279 - 201300 -6570.3713 -6587.7497 17.37843 152.95266 - 201400 -6570.3754 -6587.5394 17.163952 151.06497 - 201500 -6570.3641 -6587.3579 16.993789 149.56731 - 201600 -6570.3727 -6587.6986 17.325824 152.48966 - 201700 -6570.3698 -6587.5854 17.215647 151.51995 - 201800 -6570.3671 -6587.2906 16.923558 148.94919 - 201900 -6570.3718 -6587.6783 17.306546 152.31998 - 202000 -6570.3717 -6587.5082 17.136416 150.82262 - 202100 -6570.3718 -6587.5451 17.173273 151.14701 - 202200 -6570.3709 -6587.4449 17.073954 150.27287 - 202300 -6570.3713 -6587.286 16.914679 148.87105 - 202400 -6570.3681 -6587.4516 17.083492 150.35682 - 202500 -6570.3704 -6587.8796 17.509211 154.1037 - 202600 -6570.3711 -6587.8608 17.489725 153.93219 - 202700 -6570.3725 -6587.4541 17.081618 150.34033 - 202800 -6570.3677 -6587.2374 16.869652 148.47476 - 202900 -6570.3704 -6587.7536 17.383177 152.99444 - 203000 -6570.376 -6588.2153 17.839268 157.00863 - 203100 -6570.3683 -6587.1955 16.827271 148.10175 - 203200 -6570.3774 -6587.982 17.604592 154.94317 - 203300 -6570.3661 -6587.4656 17.099485 150.49758 - 203400 -6570.3672 -6587.0823 16.715138 147.11483 - 203500 -6570.3697 -6587.59 17.220349 151.56134 - 203600 -6570.3796 -6587.962 17.582457 154.74836 - 203700 -6570.3626 -6587.1745 16.811822 147.96578 - 203800 -6570.3718 -6587.655 17.28323 152.11478 - 203900 -6570.3641 -6587.2077 16.843547 148.24499 - 204000 -6570.3646 -6587.5778 17.213258 151.49893 - 204100 -6570.3773 -6588.2227 17.845365 157.06229 - 204200 -6570.3657 -6587.1071 16.741405 147.34601 - 204300 -6570.3689 -6587.6572 17.288241 152.15888 - 204400 -6570.3696 -6587.6349 17.265226 151.95632 - 204500 -6570.3652 -6587.3143 16.949122 149.17419 - 204600 -6570.3704 -6587.5793 17.208882 151.46042 - 204700 -6570.3753 -6588.2656 17.89031 157.45787 - 204800 -6570.369 -6587.4705 17.101593 150.51614 - 204900 -6570.3646 -6587.1492 16.784556 147.7258 - 205000 -6570.3822 -6588.0309 17.648627 155.33074 - 205100 -6570.3659 -6587.4686 17.102644 150.52538 - 205200 -6570.377 -6587.9268 17.54973 154.46032 - 205300 -6570.3606 -6587.1319 16.771215 147.60838 - 205400 -6570.3731 -6587.8369 17.463845 153.70442 - 205500 -6570.3694 -6587.7343 17.364874 152.83335 - 205600 -6570.3661 -6587.0359 16.66987 146.71641 - 205700 -6570.3702 -6587.2944 16.924224 148.95505 - 205800 -6570.3697 -6587.5454 17.175623 151.16769 - 205900 -6570.3725 -6587.4278 17.055318 150.10885 - 206000 -6570.3797 -6588.3678 17.988087 158.31843 - 206100 -6570.3611 -6586.9928 16.631708 146.38054 - 206200 -6570.3657 -6587.3487 16.983032 149.47264 - 206300 -6570.3651 -6587.1069 16.741826 147.34972 - 206400 -6570.3771 -6587.8585 17.481449 153.85935 - 206500 -6570.3714 -6587.5357 17.164265 151.06773 - 206600 -6570.3662 -6587.1966 16.830379 148.12909 - 206700 -6570.3722 -6587.3286 16.956414 149.23837 - 206800 -6570.3698 -6587.9955 17.6257 155.12895 - 206900 -6570.3728 -6587.5323 17.159505 151.02583 - 207000 -6570.3708 -6587.6906 17.31975 152.4362 - 207100 -6570.3731 -6587.8792 17.506102 154.07633 - 207200 -6570.3731 -6587.5045 17.131357 150.77809 - 207300 -6570.3716 -6587.3837 17.012041 149.72796 - 207400 -6570.3692 -6587.6069 17.237726 151.71428 - 207500 -6570.3668 -6587.1796 16.812795 147.97433 - 207600 -6570.3742 -6587.4483 17.074081 150.27399 - 207700 -6570.3637 -6586.9772 16.613466 146.21999 - 207800 -6570.3772 -6588.5166 18.139391 159.65009 - 207900 -6570.3711 -6587.2933 16.922242 148.93761 - 208000 -6570.3753 -6587.7299 17.354523 152.74224 - 208100 -6570.3681 -6587.5599 17.191791 151.30999 - 208200 -6570.3707 -6587.5781 17.2074 151.44737 - 208300 -6570.3717 -6587.6394 17.267699 151.97808 - 208400 -6570.368 -6587.7784 17.410419 153.2342 - 208500 -6570.3753 -6587.886 17.510712 154.11691 - 208600 -6570.3677 -6587.3885 17.020795 149.805 - 208700 -6570.3739 -6587.9143 17.540415 154.37833 - 208800 -6570.3773 -6588.4504 18.073078 159.06645 - 208900 -6570.3699 -6587.7839 17.413977 153.26552 - 209000 -6570.3667 -6587.0813 16.714563 147.10977 - 209100 -6570.3729 -6587.6182 17.245324 151.78115 - 209200 -6570.3719 -6587.8232 17.451338 153.59434 - 209300 -6570.3671 -6587.2721 16.904993 148.7858 - 209400 -6570.3743 -6587.7145 17.340195 152.61614 - 209500 -6570.3736 -6587.7388 17.365221 152.8364 - 209600 -6570.3737 -6587.7888 17.415153 153.27586 - 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993700 -6570.369 -6587.7876 17.418581 153.30604 - 993800 -6570.3685 -6587.3861 17.017636 149.77721 - 993900 -6570.37 -6587.4803 17.110257 150.59239 - 994000 -6570.3726 -6587.4038 17.031173 149.89634 - 994100 -6570.363 -6587.1026 16.739606 147.33018 - 994200 -6570.3721 -6587.4151 17.042919 149.99973 - 994300 -6570.3705 -6587.7894 17.418924 153.30906 - 994400 -6570.3683 -6587.3628 16.994445 149.57309 - 994500 -6570.374 -6588.0347 17.660651 155.43657 - 994600 -6570.3698 -6587.587 17.217204 151.53366 - 994700 -6570.3667 -6587.2625 16.895736 148.70432 - 994800 -6570.3693 -6587.24 16.87071 148.48406 - 994900 -6570.3734 -6587.738 17.364622 152.83113 - 995000 -6570.3768 -6587.9236 17.546831 154.43481 - 995100 -6570.365 -6587.3779 17.01283 149.7349 - 995200 -6570.368 -6587.7711 17.403081 153.16962 - 995300 -6570.3706 -6587.1795 16.808955 147.94054 - 995400 -6570.3725 -6587.6076 17.235128 151.69142 - 995500 -6570.3678 -6587.1377 16.769849 147.59636 - 995600 -6570.372 -6587.596 17.223941 151.59296 - 995700 -6570.3715 -6587.5323 17.160819 151.0374 - 995800 -6570.366 -6587.4775 17.111572 150.60396 - 995900 -6570.3756 -6587.6374 17.261864 151.92672 - 996000 -6570.3615 -6586.7233 16.361844 144.00538 - 996100 -6570.3703 -6587.7743 17.403919 153.177 - 996200 -6570.3651 -6587.3458 16.980721 149.4523 - 996300 -6570.3639 -6587.06 16.696161 146.94781 - 996400 -6570.3721 -6587.4872 17.115066 150.63471 - 996500 -6570.3687 -6587.407 17.038303 149.9591 - 996600 -6570.37 -6587.5574 17.187434 151.27165 - 996700 -6570.3644 -6587.5563 17.191943 151.31133 - 996800 -6570.3781 -6587.9141 17.535994 154.33942 - 996900 -6570.364 -6586.5642 16.200261 142.58325 - 997000 -6570.3752 -6587.9391 17.563906 154.58509 - 997100 -6570.3728 -6587.5881 17.215294 151.51685 - 997200 -6570.373 -6587.6096 17.23657 151.7041 - 997300 -6570.3722 -6587.9452 17.572963 154.6648 - 997400 -6570.3712 -6587.613 17.241783 151.74999 - 997500 -6570.3734 -6588.0114 17.638036 155.23753 - 997600 -6570.3699 -6587.3376 16.967686 149.33758 - 997700 -6570.3712 -6588.0396 17.668397 155.50474 - 997800 -6570.3699 -6587.7946 17.424732 153.36017 - 997900 -6570.3758 -6588.165 17.789235 156.56827 - 998000 -6570.3689 -6587.3422 16.973317 149.38714 - 998100 -6570.363 -6587.491 17.127953 150.74814 - 998200 -6570.3732 -6587.7894 17.416146 153.28461 - 998300 -6570.3724 -6588.0035 17.631086 155.17636 - 998400 -6570.3737 -6587.581 17.20727 151.44623 - 998500 -6570.3607 -6587.0726 16.711949 147.08676 - 998600 -6570.3758 -6587.7315 17.355711 152.7527 - 998700 -6570.3731 -6587.6722 17.299076 152.25424 - 998800 -6570.3635 -6587.2377 16.874161 148.51444 - 998900 -6570.369 -6587.416 17.047036 150.03596 - 999000 -6570.3746 -6587.6595 17.284848 152.12902 - 999100 -6570.3682 -6587.7577 17.389409 153.04928 - 999200 -6570.373 -6587.3976 17.024601 149.8385 - 999300 -6570.3663 -6587.4693 17.102968 150.52824 - 999400 -6570.386 -6588.6554 18.269413 160.79446 - 999500 -6570.364 -6587.2265 16.862492 148.41174 - 999600 -6570.3773 -6588.12 17.742721 156.15889 - 999700 -6570.369 -6587.7016 17.332555 152.54889 - 999800 -6570.37 -6587.5614 17.191374 151.30632 - 999900 -6570.3685 -6587.3591 16.990564 149.53894 - 1000000 -6570.3733 -6588.2398 17.866504 157.24834 -Loop time of 1386.53 on 1 procs for 1000000 steps with 880 atoms - -Performance: 62.314 ns/day, 0.385 hours/ns, 721.223 timesteps/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 | 1359.7 | 1359.7 | 1359.7 | 0.0 | 98.06 -Bond | 0.24895 | 0.24895 | 0.24895 | 0.0 | 0.02 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 8.1228 | 8.1228 | 8.1228 | 0.0 | 0.59 -Output | 1.2635 | 1.2635 | 1.2635 | 0.0 | 0.09 -Modify | 11.042 | 11.042 | 11.042 | 0.0 | 0.80 -Other | | 6.181 | | | 0.45 - -Nlocal: 880.000 ave 880 max 880 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1518.00 ave 1518 max 1518 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0.00000 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15840.0 ave 15840 max 15840 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15840 -Ave neighs/atom = 18.000000 -Ave special neighs/atom = 0.0000000 -Neighbor list builds = 0 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:23:06 diff --git a/examples/USER/misc/tersoff_shift/log.30Nov20.Si_shift0.05.g++.1 b/examples/USER/misc/tersoff_shift/log.31Dec20.Si_shift.g++.1 similarity index 69% rename from examples/USER/misc/tersoff_shift/log.30Nov20.Si_shift0.05.g++.1 rename to examples/USER/misc/tersoff_shift/log.31Dec20.Si_shift.g++.1 index 4c37088bbd..b63c6745ee 100644 --- a/examples/USER/misc/tersoff_shift/log.30Nov20.Si_shift0.05.g++.1 +++ b/examples/USER/misc/tersoff_shift/log.31Dec20.Si_shift.g++.1 @@ -36,7 +36,7 @@ thermo_modify line one format float %20.15g #### Simulation settings #### timestep 0.001 -velocity all create 300.0 12345 dist gaussian mom yes rot yes +velocity all create 300.0 12345 loop geom fix thermostat all nve ############# Output ############### @@ -62,30 +62,30 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 3.677 | 3.677 | 3.677 Mbytes Step TotEng PotEng KinEng Temp 0 -18183.755 -18338.829 155.0734 300 - 100 -18183.66 -18247.917 64.256597 124.30874 - 200 -18183.654 -18242.513 58.858225 113.86523 - 300 -18183.683 -18265.139 81.456543 157.58321 - 400 -18183.671 -18258.798 75.12695 145.33818 - 500 -18183.679 -18261.264 77.585257 150.09394 - 600 -18183.673 -18258.411 74.737378 144.58453 - 700 -18183.674 -18257.786 74.11252 143.3757 - 800 -18183.679 -18263.045 79.365484 153.53791 - 900 -18183.672 -18259.796 76.123779 147.26661 - 1000 -18183.674 -18258.87 75.195714 145.47121 -Loop time of 8.76461 on 1 procs for 1000 steps with 4000 atoms + 100 -18183.651 -18249.335 65.684288 127.07071 + 200 -18183.643 -18241.96 58.317656 112.81946 + 300 -18183.675 -18265.042 81.367616 157.41117 + 400 -18183.661 -18257.198 73.536882 142.26208 + 500 -18183.669 -18261.964 78.295204 151.46738 + 600 -18183.665 -18258.552 74.886287 144.8726 + 700 -18183.662 -18256.924 73.261529 141.7294 + 800 -18183.67 -18263.155 79.484227 153.76763 + 900 -18183.663 -18259.152 75.488804 146.03821 + 1000 -18183.667 -18261.116 77.448767 149.82989 +Loop time of 9.3615 on 1 procs for 1000 steps with 4000 atoms -Performance: 9.858 ns/day, 2.435 hours/ns, 114.095 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 9.229 ns/day, 2.600 hours/ns, 106.820 timesteps/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 | 8.7013 | 8.7013 | 8.7013 | 0.0 | 99.28 +Pair | 9.3018 | 9.3018 | 9.3018 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.016631 | 0.016631 | 0.016631 | 0.0 | 0.19 -Output | 0.000301 | 0.000301 | 0.000301 | 0.0 | 0.00 -Modify | 0.03126 | 0.03126 | 0.03126 | 0.0 | 0.36 -Other | | 0.01514 | | | 0.17 +Comm | 0.015455 | 0.015455 | 0.015455 | 0.0 | 0.17 +Output | 0.000312 | 0.000312 | 0.000312 | 0.0 | 0.00 +Modify | 0.030194 | 0.030194 | 0.030194 | 0.0 | 0.32 +Other | | 0.01378 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -100,4 +100,4 @@ Total # of neighbors = 112000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:08 +Total wall time: 0:00:09 diff --git a/examples/USER/misc/tersoff_shift/log.31Dec20.Si_shift.g++.4 b/examples/USER/misc/tersoff_shift/log.31Dec20.Si_shift.g++.4 new file mode 100644 index 0000000000..e6012dfae4 --- /dev/null +++ b/examples/USER/misc/tersoff_shift/log.31Dec20.Si_shift.g++.4 @@ -0,0 +1,103 @@ +LAMMPS (30 Nov 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# Generate tip +units metal +dimension 3 +boundary p p p +atom_style atomic + +variable xm equal 10 +variable ym equal 10 +variable zm equal 5 +lattice diamond 5.481 # Si-Si +Lattice spacing in x,y,z = 5.4810000 5.4810000 5.4810000 +region recbox block 0.0 ${xm} 0.0 ${ym} 0.0 ${zm} +region recbox block 0.0 10 0.0 ${ym} 0.0 ${zm} +region recbox block 0.0 10 0.0 10 0.0 ${zm} +region recbox block 0.0 10 0.0 10 0.0 5 + +create_box 1 recbox +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.810000 54.810000 27.405000) + 2 by 2 by 1 MPI processor grid +create_atoms 1 region recbox units box +Created 4000 atoms + create_atoms CPU = 0.001 seconds + +mass * 28.0855 +pair_style tersoff shift 0.05 +pair_coeff * * Si.tersoff Si +Reading tersoff potential file Si.tersoff with DATE: 2007-10-25 + +thermo_style custom step cpu etotal pe ke temp +thermo 100 +thermo_modify flush yes norm no lost warn +thermo_modify line one format float %20.15g + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 loop geom +fix thermostat all nve + +############# Output ############### +thermo 100 +thermo_style custom step etotal pe ke temp +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:693) +thermo_modify lost warn + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.2 + ghost atom cutoff = 5.2 + binsize = 2.6, bins = 22 22 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.127 | 3.127 | 3.127 Mbytes +Step TotEng PotEng KinEng Temp + 0 -18183.755 -18338.829 155.0734 300 + 100 -18183.651 -18249.335 65.684288 127.07071 + 200 -18183.643 -18241.96 58.317656 112.81946 + 300 -18183.675 -18265.042 81.367616 157.41117 + 400 -18183.661 -18257.198 73.536882 142.26208 + 500 -18183.669 -18261.964 78.295204 151.46738 + 600 -18183.665 -18258.552 74.886287 144.8726 + 700 -18183.662 -18256.924 73.261529 141.7294 + 800 -18183.67 -18263.155 79.484227 153.76763 + 900 -18183.663 -18259.152 75.488804 146.03821 + 1000 -18183.667 -18261.116 77.448767 149.82989 +Loop time of 2.63101 on 4 procs for 1000 steps with 4000 atoms + +Performance: 32.839 ns/day, 0.731 hours/ns, 380.082 timesteps/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.4651 | 2.5025 | 2.5216 | 1.4 | 95.11 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.093127 | 0.11216 | 0.14937 | 6.5 | 4.26 +Output | 0.000129 | 0.00016075 | 0.000253 | 0.0 | 0.01 +Modify | 0.008488 | 0.0086423 | 0.008735 | 0.1 | 0.33 +Other | | 0.007586 | | | 0.29 + +Nlocal: 1000.00 ave 1000 max 1000 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 1470.00 ave 1470 max 1470 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 28000.0 ave 28000 max 28000 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 112000 +Ave neighs/atom = 28.000000 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/USER/misc/tersoff_shift/log.30Nov20.hBN_no_shift.g++.1 b/examples/USER/misc/tersoff_shift/log.31Dec20.hBN_no_shift.g++.1 similarity index 50% rename from examples/USER/misc/tersoff_shift/log.30Nov20.hBN_no_shift.g++.1 rename to examples/USER/misc/tersoff_shift/log.31Dec20.hBN_no_shift.g++.1 index 5151792630..e9388e96c1 100644 --- a/examples/USER/misc/tersoff_shift/log.30Nov20.hBN_no_shift.g++.1 +++ b/examples/USER/misc/tersoff_shift/log.31Dec20.hBN_no_shift.g++.1 @@ -1,8 +1,10 @@ LAMMPS (30 Nov 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # Initialization units metal boundary p p p -atom_style full +atom_style charge processors * * 1 # domain decomposition over x and y # System and atom definition @@ -15,15 +17,7 @@ Reading data file ... 1 by 1 by 1 MPI processor grid reading atoms ... 880 atoms -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 = 0.096 seconds + read_data CPU = 0.005 seconds mass 1 10.8110 # boron mass (g/mole) | membrane mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate @@ -40,7 +34,7 @@ neigh_modify check yes #### Simulation settings #### timestep 0.001 -#velocity all create 300.0 12345 dist gaussian mom yes rot yes +velocity all create 300.0 12345 loop geom fix thermostat all nve ############# Output ############### @@ -59,50 +53,48 @@ Neighbor list info ... 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff, perpetual attributes: full, newton on - pair build: full/bin + pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.651 | 6.651 | 6.651 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.545 | 3.545 | 3.545 Mbytes Step TotEng PotEng KinEng Temp - 0 -6551.8376 -6551.8376 0 0 - 100 -6551.8404 -6552.045 0.20459665 1.8007151 - 200 -6551.8415 -6552.0901 0.24854441 2.1875122 - 300 -6551.8417 -6552.0785 0.23679696 2.0841195 - 400 -6551.8417 -6552.0803 0.23866698 2.1005781 - 500 -6551.8415 -6552.0561 0.21461008 1.8888462 - 600 -6551.8414 -6552.0933 0.25192103 2.2172309 - 700 -6551.8418 -6552.085 0.24321116 2.1405727 - 800 -6551.8421 -6552.0818 0.23974657 2.1100799 - 900 -6551.8417 -6552.0803 0.23863749 2.1003185 - 1000 -6551.8407 -6552.0573 0.2165681 1.9060793 -Loop time of 1.30034 on 1 procs for 1000 steps with 880 atoms + 0 -6517.7517 -6551.8376 34.0859 300 + 100 -6517.5918 -6540.7795 23.187734 204.08204 + 200 -6517.5423 -6546.3342 28.791974 253.4066 + 300 -6517.547 -6552.0178 34.47074 303.38708 + 400 -6517.5499 -6554.1682 36.618359 322.28891 + 500 -6517.5482 -6553.3948 35.846598 315.49641 + 600 -6517.5438 -6557.8044 40.260609 354.34542 + 700 -6517.5489 -6554.8963 37.3474 328.70542 + 800 -6517.5426 -6557.376 39.833345 350.58494 + 900 -6517.5508 -6557.1115 39.560726 348.18554 + 1000 -6517.5427 -6559.2989 41.756142 367.50804 +Loop time of 1.03247 on 1 procs for 1000 steps with 880 atoms -Performance: 66.444 ns/day, 0.361 hours/ns, 769.030 timesteps/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 83.682 ns/day, 0.287 hours/ns, 968.547 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2606 | 1.2606 | 1.2606 | 0.0 | 96.95 -Bond | 0.00058399 | 0.00058399 | 0.00058399 | 0.0 | 0.04 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.014387 | 0.014387 | 0.014387 | 0.0 | 1.11 -Output | 0.00062956 | 0.00062956 | 0.00062956 | 0.0 | 0.05 -Modify | 0.014313 | 0.014313 | 0.014313 | 0.0 | 1.10 -Other | | 0.009804 | | | 0.75 +Pair | 1.0048 | 1.0048 | 1.0048 | 0.0 | 97.32 +Neigh | 0.010752 | 0.010752 | 0.010752 | 0.0 | 1.04 +Comm | 0.006344 | 0.006344 | 0.006344 | 0.0 | 0.61 +Output | 0.000193 | 0.000193 | 0.000193 | 0.0 | 0.02 +Modify | 0.00687 | 0.00687 | 0.00687 | 0.0 | 0.67 +Other | | 0.003494 | | | 0.34 Nlocal: 880.000 ave 880 max 880 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1518.00 ave 1518 max 1518 min +Nghost: 1538.00 ave 1538 max 1538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15840.0 ave 15840 max 15840 min +FullNghs: 15860.0 ave 15860 max 15860 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 15840 -Ave neighs/atom = 18.000000 -Ave special neighs/atom = 0.0000000 -Neighbor list builds = 0 +Total # of neighbors = 15860 +Ave neighs/atom = 18.022727 +Neighbor list builds = 15 Dangerous builds = 0 Total wall time: 0:00:01 diff --git a/examples/USER/misc/tersoff_shift/log.31Dec20.hBN_no_shift.g++.4 b/examples/USER/misc/tersoff_shift/log.31Dec20.hBN_no_shift.g++.4 new file mode 100644 index 0000000000..b77430cebf --- /dev/null +++ b/examples/USER/misc/tersoff_shift/log.31Dec20.hBN_no_shift.g++.4 @@ -0,0 +1,100 @@ +LAMMPS (30 Nov 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style charge +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately +read_data hBN-momolayer-5nm.data +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (46.152980 48.443364 100.00000) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 880 atoms + read_data CPU = 0.006 seconds +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate + +######################## Potential defition ######################## +pair_style tersoff +pair_coeff * * BNC.tersoff B N +Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 loop geom +fix thermostat all nve + +############# Output ############### +thermo 100 +thermo_style custom step etotal pe ke temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.1 + ghost atom cutoff = 4.1 + binsize = 2.05, bins = 23 24 49 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.297 | 3.297 | 3.297 Mbytes +Step TotEng PotEng KinEng Temp + 0 -6517.7517 -6551.8376 34.0859 300 + 100 -6517.5918 -6540.7795 23.187734 204.08204 + 200 -6517.5423 -6546.3342 28.791974 253.4066 + 300 -6517.547 -6552.0178 34.47074 303.38708 + 400 -6517.5499 -6554.1682 36.618359 322.28891 + 500 -6517.5482 -6553.3948 35.846598 315.49641 + 600 -6517.5438 -6557.8044 40.260609 354.34542 + 700 -6517.5489 -6554.8963 37.3474 328.70542 + 800 -6517.5426 -6557.376 39.833345 350.58494 + 900 -6517.5508 -6557.1115 39.560726 348.18554 + 1000 -6517.5427 -6559.2989 41.756142 367.50804 +Loop time of 0.305524 on 4 procs for 1000 steps with 880 atoms + +Performance: 282.792 ns/day, 0.085 hours/ns, 3273.060 timesteps/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 | 0.25887 | 0.26645 | 0.2696 | 0.9 | 87.21 +Neigh | 0.002987 | 0.0031222 | 0.003244 | 0.2 | 1.02 +Comm | 0.026999 | 0.030267 | 0.037861 | 2.6 | 9.91 +Output | 0.000102 | 0.0001325 | 0.000211 | 0.0 | 0.04 +Modify | 0.002206 | 0.002269 | 0.002366 | 0.1 | 0.74 +Other | | 0.003286 | | | 1.08 + +Nlocal: 220.000 ave 231 max 210 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 578.500 ave 590 max 572 min +Histogram: 1 1 1 0 0 0 0 0 0 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 3965.00 ave 4169 max 3784 min +Histogram: 1 0 0 1 0 1 0 0 0 1 + +Total # of neighbors = 15860 +Ave neighs/atom = 18.022727 +Neighbor list builds = 15 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/misc/tersoff_shift/log.31Dec20.hBN_shift.g++.1 b/examples/USER/misc/tersoff_shift/log.31Dec20.hBN_shift.g++.1 new file mode 100644 index 0000000000..bcedc2afea --- /dev/null +++ b/examples/USER/misc/tersoff_shift/log.31Dec20.hBN_shift.g++.1 @@ -0,0 +1,100 @@ +LAMMPS (30 Nov 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style charge +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately +read_data hBN-momolayer-5nm.data +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (46.152980 48.443364 100.00000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 880 atoms + read_data CPU = 0.003 seconds +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate + +######################## Potential defition ######################## +pair_style tersoff shift 0.0 +pair_coeff * * BNC.tersoff B N +Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 loop geom +fix thermostat all nve + +############# Output ############### +thermo 100 +thermo_style custom step etotal pe ke temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.1 + ghost atom cutoff = 4.1 + binsize = 2.05, bins = 23 24 49 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.545 | 3.545 | 3.545 Mbytes +Step TotEng PotEng KinEng Temp + 0 -6517.7517 -6551.8376 34.0859 300 + 100 -6517.5918 -6540.7795 23.187734 204.08204 + 200 -6517.5423 -6546.3342 28.791974 253.4066 + 300 -6517.547 -6552.0178 34.47074 303.38708 + 400 -6517.5499 -6554.1682 36.618359 322.28891 + 500 -6517.5482 -6553.3948 35.846598 315.49641 + 600 -6517.5438 -6557.8044 40.260609 354.34542 + 700 -6517.5489 -6554.8963 37.3474 328.70542 + 800 -6517.5426 -6557.376 39.833345 350.58494 + 900 -6517.5508 -6557.1115 39.560726 348.18554 + 1000 -6517.5427 -6559.2989 41.756142 367.50804 +Loop time of 1.18721 on 1 procs for 1000 steps with 880 atoms + +Performance: 72.776 ns/day, 0.330 hours/ns, 842.310 timesteps/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 | 1.1609 | 1.1609 | 1.1609 | 0.0 | 97.78 +Neigh | 0.010489 | 0.010489 | 0.010489 | 0.0 | 0.88 +Comm | 0.006158 | 0.006158 | 0.006158 | 0.0 | 0.52 +Output | 0.000196 | 0.000196 | 0.000196 | 0.0 | 0.02 +Modify | 0.00643 | 0.00643 | 0.00643 | 0.0 | 0.54 +Other | | 0.003079 | | | 0.26 + +Nlocal: 880.000 ave 880 max 880 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1538.00 ave 1538 max 1538 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15860.0 ave 15860 max 15860 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15860 +Ave neighs/atom = 18.022727 +Neighbor list builds = 15 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/USER/misc/tersoff_shift/log.31Dec20.hBN_shift.g++.4 b/examples/USER/misc/tersoff_shift/log.31Dec20.hBN_shift.g++.4 new file mode 100644 index 0000000000..4aea81301f --- /dev/null +++ b/examples/USER/misc/tersoff_shift/log.31Dec20.hBN_shift.g++.4 @@ -0,0 +1,100 @@ +LAMMPS (30 Nov 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style charge +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately +read_data hBN-momolayer-5nm.data +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (46.152980 48.443364 100.00000) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 880 atoms + read_data CPU = 0.007 seconds +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate + +######################## Potential defition ######################## +pair_style tersoff shift 0.0 +pair_coeff * * BNC.tersoff B N +Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 loop geom +fix thermostat all nve + +############# Output ############### +thermo 100 +thermo_style custom step etotal pe ke temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.1 + ghost atom cutoff = 4.1 + binsize = 2.05, bins = 23 24 49 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.297 | 3.297 | 3.297 Mbytes +Step TotEng PotEng KinEng Temp + 0 -6517.7517 -6551.8376 34.0859 300 + 100 -6517.5918 -6540.7795 23.187734 204.08204 + 200 -6517.5423 -6546.3342 28.791974 253.4066 + 300 -6517.547 -6552.0178 34.47074 303.38708 + 400 -6517.5499 -6554.1682 36.618359 322.28891 + 500 -6517.5482 -6553.3948 35.846598 315.49641 + 600 -6517.5438 -6557.8044 40.260609 354.34542 + 700 -6517.5489 -6554.8963 37.3474 328.70542 + 800 -6517.5426 -6557.376 39.833345 350.58494 + 900 -6517.5508 -6557.1115 39.560726 348.18554 + 1000 -6517.5427 -6559.2989 41.756142 367.50804 +Loop time of 0.398907 on 4 procs for 1000 steps with 880 atoms + +Performance: 216.592 ns/day, 0.111 hours/ns, 2506.850 timesteps/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.32415 | 0.32873 | 0.33831 | 1.0 | 82.41 +Neigh | 0.003216 | 0.0032905 | 0.003397 | 0.1 | 0.82 +Comm | 0.050126 | 0.059974 | 0.064634 | 2.4 | 15.03 +Output | 0.0001 | 0.000131 | 0.000221 | 0.0 | 0.03 +Modify | 0.002423 | 0.0024955 | 0.002658 | 0.2 | 0.63 +Other | | 0.004282 | | | 1.07 + +Nlocal: 220.000 ave 231 max 210 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 578.500 ave 590 max 572 min +Histogram: 1 1 1 0 0 0 0 0 0 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 3965.00 ave 4169 max 3784 min +Histogram: 1 0 0 1 0 1 0 0 0 1 + +Total # of neighbors = 15860 +Ave neighs/atom = 18.022727 +Neighbor list builds = 15 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/threebody/in.threebody b/examples/threebody/in.threebody index a030523901..8696e54d7b 100644 --- a/examples/threebody/in.threebody +++ b/examples/threebody/in.threebody @@ -46,7 +46,7 @@ create_atoms 1 region myreg & mass * 28.06 -velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create $t 5287287 loop geom # Equilibrate using Stillinger-Weber model for silicon diff --git a/examples/threebody/log.27Nov18.threebody.g++.1 b/examples/threebody/log.27Nov18.threebody.g++.1 deleted file mode 100644 index 71a0e2369c..0000000000 --- a/examples/threebody/log.27Nov18.threebody.g++.1 +++ /dev/null @@ -1,524 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Simple regression tests for threebody potentials - -# NOTE: These are not intended to represent real materials - -units metal - -atom_style atomic -atom_modify map array -boundary p p p -atom_modify sort 0 0.0 - -# temperature - -variable t equal 1800.0 - -# cubic diamond unit cell - -variable a equal 5.431 -lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -Lattice spacing in x,y,z = 5.431 5.431 5.431 - -region myreg block 0 4 0 4 0 4 - -create_box 8 myreg -Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 MPI processor grid -create_atoms 1 region myreg basis 1 1 basis 2 2 basis 3 3 basis 4 4 basis 5 5 basis 6 6 basis 7 7 basis 8 8 -Created 512 atoms - Time spent = 0.000483751 secs - -mass * 28.06 - -velocity all create $t 5287287 mom yes rot yes dist gaussian -velocity all create 1800 5287287 mom yes rot yes dist gaussian - -# Equilibrate using Stillinger-Weber model for silicon - -pair_style sw -pair_coeff * * Si.sw Si Si Si Si Si Si Si Si -Reading potential file Si.sw with DATE: 2007-06-11 - -thermo 10 -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 -fix_modify 1 energy yes -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes -run 100 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.77118 - ghost atom cutoff = 4.77118 - binsize = 2.38559, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair sw, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.982 | 2.982 | 2.982 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1800 -2220.3392 0 -2101.4457 12358.626 - 10 993.48824 -2166.8749 0 -2101.3265 14121.853 - 20 587.90768 -2139.6876 0 -2101.3093 11864.886 - 30 1030.8616 -2167.8446 0 -2101.3947 6649.2566 - 40 724.62874 -2145.9637 0 -2101.3436 5859.6447 - 50 490.9053 -2129.5491 0 -2101.3077 6326.5434 - 60 960.24533 -2159.427 0 -2101.3794 5733.9889 - 70 906.76518 -2154.3675 0 -2101.3496 8380.4834 - 80 800.7253 -2146.0714 0 -2101.3113 11515.737 - 90 1249.2719 -2173.9445 0 -2101.3818 11593.728 - 100 1080.3797 -2160.6174 0 -2101.3445 12414.602 -Loop time of 0.129171 on 1 procs for 100 steps with 512 atoms - -Performance: 66.888 ns/day, 0.359 hours/ns, 774.165 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.12468 | 0.12468 | 0.12468 | 0.0 | 96.52 -Neigh | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 1.33 -Comm | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.69 -Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.09 -Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 1.11 -Other | | 0.0003417 | | | 0.26 - -Nlocal: 512 ave 512 max 512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1017 ave 1017 max 1017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14044 ave 14044 max 14044 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14044 -Ave neighs/atom = 27.4297 -Neighbor list builds = 2 -Dangerous builds = 0 - -write_restart restart.equil - -# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S - -clear - using 1 OpenMP thread(s) per MPI task -read_restart restart.equil - restoring atom style atomic from restart - orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 MPI processor grid - pair style sw stores no restart info - 512 atoms - -pair_style sw -pair_coeff * * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te -Reading potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09 - -thermo 10 -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 -Resetting global fix info from restart file: - fix style: nvt, fix ID: 1 -fix_modify 1 energy yes -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes -run 100 -All restart file global fix info was re-assigned -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.632 - ghost atom cutoff = 5.632 - binsize = 2.816, bins = 8 8 8 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair sw, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.758 | 2.758 | 2.758 Mbytes -Step Temp E_pair E_mol TotEng Press - 100 1080.3797 -621.93681 0 -562.66385 464005.01 - 110 1512.4547 -648.51133 0 -562.74194 463733.24 - 120 1959.7565 -675.18668 0 -562.8255 486580.33 - 130 1138.5498 -618.80419 0 -562.6427 515406.41 - 140 1827.3403 -662.43867 0 -562.78985 485719 - 150 1822.9803 -659.56725 0 -562.76627 465652.59 - 160 1128.3444 -611.92808 0 -562.65512 469836.33 - 170 1699.6402 -647.82381 0 -562.75353 467977.54 - 180 1840.047 -654.5552 0 -562.77005 488397.41 - 190 1312.0974 -617.70228 0 -562.6629 510856.48 - 200 1809.8409 -648.6173 0 -562.75377 490822.97 -Loop time of 0.399255 on 1 procs for 100 steps with 512 atoms - -Performance: 21.640 ns/day, 1.109 hours/ns, 250.467 timesteps/s -99.2% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.38979 | 0.38979 | 0.38979 | 0.0 | 97.63 -Neigh | 0.0061283 | 0.0061283 | 0.0061283 | 0.0 | 1.53 -Comm | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.34 -Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.04 -Modify | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 0.37 -Other | | 0.0003231 | | | 0.08 - -Nlocal: 512 ave 512 max 512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1386 ave 1386 max 1386 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 17388 ave 17388 max 17388 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 17388 -Ave neighs/atom = 33.9609 -Neighbor list builds = 5 -Dangerous builds = 0 - -# Test Vashishta model for In/P - -clear - using 1 OpenMP thread(s) per MPI task -read_restart restart.equil - restoring atom style atomic from restart - orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 MPI processor grid - pair style sw stores no restart info - 512 atoms - -pair_style vashishta -pair_coeff * * InP.vashishta In In In In P P P P -Reading potential file InP.vashishta with DATE: 2015-10-14 - -thermo 10 -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 -Resetting global fix info from restart file: - fix style: nvt, fix ID: 1 -fix_modify 1 energy yes -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes -run 100 -All restart file global fix info was re-assigned -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7 - ghost atom cutoff = 7 - binsize = 3.5, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair vashishta, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.783 | 2.783 | 2.783 Mbytes -Step Temp E_pair E_mol TotEng Press - 100 1080.3797 -1491.8652 0 -1432.5922 358930.65 - 110 1299.3069 -1504.494 0 -1432.6803 347566.41 - 120 1396.3035 -1508.3817 0 -1432.672 336798.42 - 130 1055.9254 -1483.8342 0 -1432.5849 341035.18 - 140 1543.9033 -1513.8559 0 -1432.6931 314268.54 - 150 1242.5383 -1491.417 0 -1432.6036 311068.53 - 160 1240.1733 -1489.2495 0 -1432.6033 295776.98 - 170 1559.5037 -1507.824 0 -1432.6417 266170.25 - 180 1379.0358 -1493.4092 0 -1432.5869 251410.63 - 190 1465.8073 -1496.8564 0 -1432.6105 226461.31 - 200 1456.6383 -1493.8133 0 -1432.5852 208188.34 -Loop time of 0.198058 on 1 procs for 100 steps with 512 atoms - -Performance: 43.624 ns/day, 0.550 hours/ns, 504.903 timesteps/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.18746 | 0.18746 | 0.18746 | 0.0 | 94.65 -Neigh | 0.00688 | 0.00688 | 0.00688 | 0.0 | 3.47 -Comm | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.87 -Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.07 -Modify | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.76 -Other | | 0.0003531 | | | 0.18 - -Nlocal: 512 ave 512 max 512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1810 ave 1810 max 1810 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 36480 ave 36480 max 36480 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 36480 -Ave neighs/atom = 71.25 -Neighbor list builds = 4 -Dangerous builds = 0 - -# Test Tersoff model for B/N/C - -clear - using 1 OpenMP thread(s) per MPI task -read_restart restart.equil - restoring atom style atomic from restart - orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 MPI processor grid - pair style sw stores no restart info - 512 atoms - -variable fac equal 0.6 -change_box all x scale ${fac} y scale ${fac} z scale ${fac} remap -change_box all x scale 0.6 y scale ${fac} z scale ${fac} remap -change_box all x scale 0.6 y scale 0.6 z scale ${fac} remap -change_box all x scale 0.6 y scale 0.6 z scale 0.6 remap - orthogonal box = (4.3448 0 0) to (17.3792 21.724 21.724) - orthogonal box = (4.3448 4.3448 0) to (17.3792 17.3792 21.724) - orthogonal box = (4.3448 4.3448 4.3448) to (17.3792 17.3792 17.3792) - -pair_style tersoff -pair_coeff * * BNC.tersoff N N N C B B C B -Reading potential file BNC.tersoff with DATE: 2013-03-21 - -thermo 10 -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 -Resetting global fix info from restart file: - fix style: nvt, fix ID: 1 -fix_modify 1 energy yes -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes -run 100 -All restart file global fix info was re-assigned -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.1 - ghost atom cutoff = 3.1 - binsize = 1.55, bins = 9 9 9 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tersoff, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.74 | 2.74 | 2.74 Mbytes -Step Temp E_pair E_mol TotEng Press - 100 1080.3797 -3249.8451 0 -3190.5722 1925371.8 - 110 1878.2843 -3300.7205 0 -3191.0964 1893058.6 - 120 1153.8494 -3250.2114 0 -3190.5436 1932141.4 - 130 1363.8664 -3261.6889 0 -3190.6116 1902268.1 - 140 1565.5505 -3273.0405 0 -3190.6982 1878817 - 150 1416.9458 -3261.1805 0 -3190.865 1916554.4 - 160 1288.6997 -3249.8279 0 -3190.4141 1933227.4 - 170 1768.3043 -3279.2164 0 -3190.4535 1898123.4 - 180 1375.1942 -3251.0929 0 -3190.3781 1896205.1 - 190 1527.0671 -3258.7679 0 -3190.4344 1900673.6 - 200 1586.8691 -3260.4713 0 -3190.434 1912454.8 -Loop time of 0.210082 on 1 procs for 100 steps with 512 atoms - -Performance: 41.127 ns/day, 0.584 hours/ns, 476.006 timesteps/s -98.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.20628 | 0.20628 | 0.20628 | 0.0 | 98.19 -Neigh | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.47 -Comm | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.41 -Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.06 -Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.70 -Other | | 0.0003612 | | | 0.17 - -Nlocal: 512 ave 512 max 512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1027 ave 1027 max 1027 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14602 ave 14602 max 14602 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14602 -Ave neighs/atom = 28.5195 -Neighbor list builds = 1 -Dangerous builds = 0 - -# Test Tersoff/Mod model for Si - -clear - using 1 OpenMP thread(s) per MPI task -read_restart restart.equil - restoring atom style atomic from restart - orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 MPI processor grid - pair style sw stores no restart info - 512 atoms - -pair_style tersoff/mod -pair_coeff * * Si.tersoff.mod Si Si Si Si Si Si Si Si -Reading potential file Si.tersoff.mod with DATE: 2013-07-26 - -thermo 10 -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 -Resetting global fix info from restart file: - fix style: nvt, fix ID: 1 -fix_modify 1 energy yes -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes -run 100 -All restart file global fix info was re-assigned -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.3 - ghost atom cutoff = 4.3 - binsize = 2.15, bins = 11 11 11 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tersoff/mod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.744 | 2.744 | 2.744 Mbytes -Step Temp E_pair E_mol TotEng Press - 100 1080.3797 -2307.5808 0 -2248.3078 18624.75 - 110 851.21757 -2290.7529 0 -2248.2817 21041.97 - 120 1074.6349 -2303.6437 0 -2248.321 15244.809 - 130 1006.5662 -2296.9866 0 -2248.3057 15954.09 - 140 855.64354 -2285.1581 0 -2248.2781 19346.662 - 150 1111.1546 -2300.024 0 -2248.314 14698.998 - 160 1114.7933 -2297.8629 0 -2248.3098 14414.14 - 170 853.9568 -2278.6047 0 -2248.2716 20120.632 - 180 1031.0925 -2288.3481 0 -2248.2949 18332.008 - 190 1230.3458 -2298.9946 0 -2248.3111 15520.302 - 200 1053.8799 -2284.8931 0 -2248.2816 20033.536 -Loop time of 0.158428 on 1 procs for 100 steps with 512 atoms - -Performance: 54.536 ns/day, 0.440 hours/ns, 631.200 timesteps/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.15318 | 0.15318 | 0.15318 | 0.0 | 96.69 -Neigh | 0.0022631 | 0.0022631 | 0.0022631 | 0.0 | 1.43 -Comm | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.59 -Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.12 -Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.95 -Other | | 0.0003462 | | | 0.22 - -Nlocal: 512 ave 512 max 512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1001 ave 1001 max 1001 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 8872 ave 8872 max 8872 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 8872 -Ave neighs/atom = 17.3281 -Neighbor list builds = 3 -Dangerous builds = 0 - -# Test Tersoff/Mod/C model for Si - -clear - using 1 OpenMP thread(s) per MPI task -read_restart restart.equil - restoring atom style atomic from restart - orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 1 by 1 MPI processor grid - pair style sw stores no restart info - 512 atoms -newton on on -pair_style tersoff/mod/c -pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si -Reading potential file Si.tersoff.modc with DATE: 2016-11-09 - -thermo 10 -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 -Resetting global fix info from restart file: - fix style: nvt, fix ID: 1 -fix_modify 1 energy yes -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes -run 100 -All restart file global fix info was re-assigned -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.20569 - ghost atom cutoff = 4.20569 - binsize = 2.10285, bins = 11 11 11 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tersoff/mod/c, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.739 | 2.739 | 2.739 Mbytes -Step Temp E_pair E_mol TotEng Press - 100 1080.3797 -2307.5509 0 -2248.2779 21368.36 - 110 846.70637 -2290.4239 0 -2248.2488 22856.37 - 120 1083.0906 -2304.1686 0 -2248.2895 17530.457 - 130 1008.7015 -2297.0835 0 -2248.2781 17698.498 - 140 811.71413 -2282.2528 0 -2248.2417 19986.737 - 150 1094.4969 -2298.9718 0 -2248.2836 15822.967 - 160 1100.1109 -2296.9461 0 -2248.2804 15213.75 - 170 801.20165 -2275.2175 0 -2248.2372 20153.957 - 180 994.63485 -2286.1145 0 -2248.2621 19167.021 - 190 1215.6425 -2298.2082 0 -2248.284 15895.654 - 200 992.20385 -2281.0372 0 -2248.2425 19643.792 -Loop time of 0.282035 on 1 procs for 100 steps with 512 atoms - -Performance: 30.634 ns/day, 0.783 hours/ns, 354.565 timesteps/s -98.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.27701 | 0.27701 | 0.27701 | 0.0 | 98.22 -Neigh | 0.0021927 | 0.0021927 | 0.0021927 | 0.0 | 0.78 -Comm | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.32 -Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.05 -Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.52 -Other | | 0.0003295 | | | 0.12 - -Nlocal: 512 ave 512 max 512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 972 ave 972 max 972 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 8390 ave 8390 max 8390 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 8390 -Ave neighs/atom = 16.3867 -Neighbor list builds = 3 -Dangerous builds = 0 - -Total wall time: 0:00:01 diff --git a/examples/threebody/log.27Nov18.threebody.g++.4 b/examples/threebody/log.27Nov18.threebody.g++.4 deleted file mode 100644 index 429fc4fb9d..0000000000 --- a/examples/threebody/log.27Nov18.threebody.g++.4 +++ /dev/null @@ -1,524 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Simple regression tests for threebody potentials - -# NOTE: These are not intended to represent real materials - -units metal - -atom_style atomic -atom_modify map array -boundary p p p -atom_modify sort 0 0.0 - -# temperature - -variable t equal 1800.0 - -# cubic diamond unit cell - -variable a equal 5.431 -lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 -Lattice spacing in x,y,z = 5.431 5.431 5.431 - -region myreg block 0 4 0 4 0 4 - -create_box 8 myreg -Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 2 by 2 MPI processor grid -create_atoms 1 region myreg basis 1 1 basis 2 2 basis 3 3 basis 4 4 basis 5 5 basis 6 6 basis 7 7 basis 8 8 -Created 512 atoms - Time spent = 0.000348091 secs - -mass * 28.06 - -velocity all create $t 5287287 mom yes rot yes dist gaussian -velocity all create 1800 5287287 mom yes rot yes dist gaussian - -# Equilibrate using Stillinger-Weber model for silicon - -pair_style sw -pair_coeff * * Si.sw Si Si Si Si Si Si Si Si -Reading potential file Si.sw with DATE: 2007-06-11 - -thermo 10 -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 -fix_modify 1 energy yes -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes -run 100 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.77118 - ghost atom cutoff = 4.77118 - binsize = 2.38559, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair sw, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.957 | 2.957 | 2.957 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1800 -2220.3392 0 -2101.4457 12358.626 - 10 979.93888 -2165.9769 0 -2101.3242 14172.134 - 20 579.6159 -2139.1412 0 -2101.3085 11866.038 - 30 1027.5223 -2167.6187 0 -2101.3942 6885.6751 - 40 711.03138 -2145.0665 0 -2101.3405 6357.0866 - 50 497.18304 -2129.9748 0 -2101.3052 7137.6093 - 60 1008.411 -2162.5834 0 -2101.3804 6745.1775 - 70 947.58674 -2156.9872 0 -2101.3508 9678.1622 - 80 798.43683 -2145.8382 0 -2101.3074 12728.694 - 90 1259.2065 -2174.5324 0 -2101.3799 12033.395 - 100 1100.5203 -2161.8599 0 -2101.3468 12356.137 -Loop time of 0.0414283 on 4 procs for 100 steps with 512 atoms - -Performance: 208.553 ns/day, 0.115 hours/ns, 2413.811 timesteps/s -95.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.030011 | 0.032047 | 0.034036 | 0.8 | 77.36 -Neigh | 0.00043392 | 0.00045151 | 0.0004642 | 0.0 | 1.09 -Comm | 0.0050831 | 0.0067263 | 0.0091536 | 1.8 | 16.24 -Output | 0.00018191 | 0.00018775 | 0.00020432 | 0.0 | 0.45 -Modify | 0.00068116 | 0.0010136 | 0.001817 | 1.5 | 2.45 -Other | | 0.001002 | | | 2.42 - -Nlocal: 128 ave 132 max 126 min -Histogram: 1 2 0 0 0 0 0 0 0 1 -Nghost: 525 ave 527 max 521 min -Histogram: 1 0 0 0 0 0 0 0 2 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 3507 ave 3596 max 3470 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 14028 -Ave neighs/atom = 27.3984 -Neighbor list builds = 2 -Dangerous builds = 0 - -write_restart restart.equil - -# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S - -clear - using 1 OpenMP thread(s) per MPI task -read_restart restart.equil - restoring atom style atomic from restart - orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 2 by 2 MPI processor grid - pair style sw stores no restart info - 512 atoms - -pair_style sw -pair_coeff * * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te -Reading potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09 - -thermo 10 -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 -Resetting global fix info from restart file: - fix style: nvt, fix ID: 1 -fix_modify 1 energy yes -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes -run 100 -All restart file global fix info was re-assigned -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.632 - ghost atom cutoff = 5.632 - binsize = 2.816, bins = 8 8 8 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair sw, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.717 | 2.718 | 2.718 Mbytes -Step Temp E_pair E_mol TotEng Press - 100 1100.5203 -621.61663 0 -561.10352 462716.2 - 110 1478.2708 -644.61282 0 -561.16927 464567.29 - 120 1989.4577 -675.5312 0 -561.25985 486476.63 - 130 1185.4652 -620.23829 0 -561.09359 514103.86 - 140 1726.9774 -654.21952 0 -561.20676 488915.22 - 150 1863.2061 -660.66167 0 -561.21416 466985.15 - 160 1119.0313 -609.68409 0 -561.08624 471511.61 - 170 1708.2653 -646.79823 0 -561.18829 468697.42 - 180 1891.8451 -656.32585 0 -561.2042 489912.65 - 190 1345.7703 -618.29258 0 -561.09909 512364.68 - 200 1865.9507 -650.72167 0 -561.19281 491531.23 -Loop time of 0.117532 on 4 procs for 100 steps with 512 atoms - -Performance: 73.512 ns/day, 0.326 hours/ns, 850.834 timesteps/s -97.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.096347 | 0.10005 | 0.10244 | 0.8 | 85.13 -Neigh | 0.000947 | 0.0010053 | 0.0011535 | 0.3 | 0.86 -Comm | 0.0098422 | 0.012949 | 0.016335 | 2.2 | 11.02 -Output | 0.00017452 | 0.00022596 | 0.00037885 | 0.0 | 0.19 -Modify | 0.00078702 | 0.0013881 | 0.0021975 | 1.6 | 1.18 -Other | | 0.001909 | | | 1.62 - -Nlocal: 128 ave 133 max 125 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 754.5 ave 759 max 748 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 4353 ave 4512 max 4252 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 17412 -Ave neighs/atom = 34.0078 -Neighbor list builds = 3 -Dangerous builds = 0 - -# Test Vashishta model for In/P - -clear - using 1 OpenMP thread(s) per MPI task -read_restart restart.equil - restoring atom style atomic from restart - orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 2 by 2 MPI processor grid - pair style sw stores no restart info - 512 atoms - -pair_style vashishta -pair_coeff * * InP.vashishta In In In In P P P P -Reading potential file InP.vashishta with DATE: 2015-10-14 - -thermo 10 -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 -Resetting global fix info from restart file: - fix style: nvt, fix ID: 1 -fix_modify 1 energy yes -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes -run 100 -All restart file global fix info was re-assigned -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7 - ghost atom cutoff = 7 - binsize = 3.5, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair vashishta, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.739 | 2.739 | 2.739 Mbytes -Step Temp E_pair E_mol TotEng Press - 100 1100.5203 -1495.2135 0 -1434.7004 357102.51 - 110 1238.7371 -1502.5372 0 -1434.7528 348870.19 - 120 1409.575 -1511.3137 0 -1434.7612 336831.6 - 130 1081.541 -1487.5554 0 -1434.6881 339244.71 - 140 1484.7455 -1512.0076 0 -1434.7646 313026.51 - 150 1263.0321 -1494.834 0 -1434.7018 306496.02 - 160 1253.4363 -1492.1804 0 -1434.7025 290683.01 - 170 1536.7348 -1508.3735 0 -1434.7312 261755.69 - 180 1342.0478 -1493.0615 0 -1434.6754 248519.54 - 190 1457.921 -1498.4355 0 -1434.6991 223607.39 - 200 1499.5384 -1498.7005 0 -1434.6898 204647.17 -Loop time of 0.060006 on 4 procs for 100 steps with 512 atoms - -Performance: 143.986 ns/day, 0.167 hours/ns, 1666.501 timesteps/s -95.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.043862 | 0.047754 | 0.04964 | 1.0 | 79.58 -Neigh | 0.0018079 | 0.0018883 | 0.0019724 | 0.1 | 3.15 -Comm | 0.0067413 | 0.0083464 | 0.011978 | 2.3 | 13.91 -Output | 0.00018859 | 0.00029892 | 0.00062919 | 0.0 | 0.50 -Modify | 0.00088429 | 0.0011829 | 0.0014911 | 0.8 | 1.97 -Other | | 0.0005357 | | | 0.89 - -Nlocal: 128 ave 129 max 127 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 992.75 ave 1001 max 987 min -Histogram: 1 0 1 1 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 9116 ave 9213 max 9051 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 36464 -Ave neighs/atom = 71.2188 -Neighbor list builds = 4 -Dangerous builds = 0 - -# Test Tersoff model for B/N/C - -clear - using 1 OpenMP thread(s) per MPI task -read_restart restart.equil - restoring atom style atomic from restart - orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 2 by 2 MPI processor grid - pair style sw stores no restart info - 512 atoms - -variable fac equal 0.6 -change_box all x scale ${fac} y scale ${fac} z scale ${fac} remap -change_box all x scale 0.6 y scale ${fac} z scale ${fac} remap -change_box all x scale 0.6 y scale 0.6 z scale ${fac} remap -change_box all x scale 0.6 y scale 0.6 z scale 0.6 remap - orthogonal box = (4.3448 0 0) to (17.3792 21.724 21.724) - orthogonal box = (4.3448 4.3448 0) to (17.3792 17.3792 21.724) - orthogonal box = (4.3448 4.3448 4.3448) to (17.3792 17.3792 17.3792) - -pair_style tersoff -pair_coeff * * BNC.tersoff N N N C B B C B -Reading potential file BNC.tersoff with DATE: 2013-03-21 - -thermo 10 -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 -Resetting global fix info from restart file: - fix style: nvt, fix ID: 1 -fix_modify 1 energy yes -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes -run 100 -All restart file global fix info was re-assigned -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.1 - ghost atom cutoff = 3.1 - binsize = 1.55, bins = 9 9 9 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tersoff, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.699 | 2.699 | 2.699 Mbytes -Step Temp E_pair E_mol TotEng Press - 100 1100.5203 -3252.8699 0 -3192.3567 1930742.5 - 110 1858.7735 -3301.1227 0 -3192.8403 1901753.1 - 120 1107.7693 -3248.8236 0 -3192.2522 1953649.4 - 130 1315.4397 -3260.1471 0 -3192.2616 1898713.9 - 140 1541.4371 -3273.1832 0 -3192.41 1887352.3 - 150 1424.7104 -3262.9648 0 -3192.216 1960688.1 - 160 1291.2932 -3251.5548 0 -3192.0201 1914541.2 - 170 1719.1133 -3277.7936 0 -3192.33 1893926 - 180 1312.8066 -3248.6914 0 -3192.1477 1921417.4 - 190 1481.3472 -3257.1585 0 -3191.8991 1927045.6 - 200 1615.282 -3263.8377 0 -3192.055 1920616.3 -Loop time of 0.0635643 on 4 procs for 100 steps with 512 atoms - -Performance: 135.925 ns/day, 0.177 hours/ns, 1573.210 timesteps/s -97.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.051391 | 0.053262 | 0.05459 | 0.6 | 83.79 -Neigh | 0.00052404 | 0.00052798 | 0.00053144 | 0.0 | 0.83 -Comm | 0.0063059 | 0.0079132 | 0.0095143 | 1.5 | 12.45 -Output | 0.00017905 | 0.00029147 | 0.00062609 | 0.0 | 0.46 -Modify | 0.00064421 | 0.00096625 | 0.0012674 | 0.0 | 1.52 -Other | | 0.0006039 | | | 0.95 - -Nlocal: 128 ave 131 max 125 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 526.75 ave 532 max 523 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 3646.5 ave 3722 max 3567 min -Histogram: 1 0 0 1 0 0 0 1 0 1 - -Total # of neighbors = 14586 -Ave neighs/atom = 28.4883 -Neighbor list builds = 2 -Dangerous builds = 0 - -# Test Tersoff/Mod model for Si - -clear - using 1 OpenMP thread(s) per MPI task -read_restart restart.equil - restoring atom style atomic from restart - orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 2 by 2 MPI processor grid - pair style sw stores no restart info - 512 atoms - -pair_style tersoff/mod -pair_coeff * * Si.tersoff.mod Si Si Si Si Si Si Si Si -Reading potential file Si.tersoff.mod with DATE: 2013-07-26 - -thermo 10 -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 -Resetting global fix info from restart file: - fix style: nvt, fix ID: 1 -fix_modify 1 energy yes -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes -run 100 -All restart file global fix info was re-assigned -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.3 - ghost atom cutoff = 4.3 - binsize = 2.15, bins = 11 11 11 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tersoff/mod, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.701 | 2.701 | 2.701 Mbytes -Step Temp E_pair E_mol TotEng Press - 100 1100.5203 -2308.936 0 -2248.4229 18087.231 - 110 821.82813 -2288.8477 0 -2248.3856 21245.995 - 120 1082.3774 -2304.2287 0 -2248.4366 15467.483 - 130 995.26561 -2296.2957 0 -2248.4145 16341.517 - 140 826.97009 -2283.3692 0 -2248.3897 19123.5 - 150 1048.4178 -2296.0496 0 -2248.4172 15060.312 - 160 1101.7884 -2297.2417 0 -2248.426 15070.879 - 170 859.48562 -2279.1747 0 -2248.383 21416.479 - 180 1041.679 -2289.2303 0 -2248.4038 19572.707 - 190 1278.0514 -2302.2822 0 -2248.4257 16006.173 - 200 1097.0682 -2287.8121 0 -2248.3929 20906.774 -Loop time of 0.046846 on 4 procs for 100 steps with 512 atoms - -Performance: 184.434 ns/day, 0.130 hours/ns, 2134.653 timesteps/s -98.2% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.037434 | 0.039142 | 0.041109 | 0.7 | 83.55 -Neigh | 0.0005877 | 0.00059921 | 0.00061464 | 0.0 | 1.28 -Comm | 0.0036416 | 0.0055436 | 0.0073476 | 1.8 | 11.83 -Output | 0.00016212 | 0.00027066 | 0.00059533 | 0.0 | 0.58 -Modify | 0.00063038 | 0.00065678 | 0.00067234 | 0.0 | 1.40 -Other | | 0.0006335 | | | 1.35 - -Nlocal: 128 ave 131 max 126 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Nghost: 518 ave 525 max 513 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 2202 ave 2257 max 2175 min -Histogram: 1 1 1 0 0 0 0 0 0 1 - -Total # of neighbors = 8808 -Ave neighs/atom = 17.2031 -Neighbor list builds = 3 -Dangerous builds = 0 - -# Test Tersoff/Mod/C model for Si - -clear - using 1 OpenMP thread(s) per MPI task -read_restart restart.equil - restoring atom style atomic from restart - orthogonal box = (0 0 0) to (21.724 21.724 21.724) - 1 by 2 by 2 MPI processor grid - pair style sw stores no restart info - 512 atoms -newton on on -pair_style tersoff/mod/c -pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si -Reading potential file Si.tersoff.modc with DATE: 2016-11-09 - -thermo 10 -fix 1 all nvt temp $t $t 0.1 -fix 1 all nvt temp 1800 $t 0.1 -fix 1 all nvt temp 1800 1800 0.1 -Resetting global fix info from restart file: - fix style: nvt, fix ID: 1 -fix_modify 1 energy yes -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes -run 100 -All restart file global fix info was re-assigned -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.20569 - ghost atom cutoff = 4.20569 - binsize = 2.10285, bins = 11 11 11 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair tersoff/mod/c, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.701 | 2.701 | 2.701 Mbytes -Step Temp E_pair E_mol TotEng Press - 100 1100.5203 -2308.5955 0 -2248.0824 20775.991 - 110 813.33618 -2287.9469 0 -2248.04 22564.16 - 120 1100.0902 -2305.051 0 -2248.092 17540.971 - 130 1022.9471 -2297.7384 0 -2248.0801 17985.336 - 140 761.99242 -2278.7251 0 -2248.0345 20462.975 - 150 1053.3973 -2296.1039 0 -2248.081 16130.559 - 160 1089.2622 -2296.1059 0 -2248.0833 15434.234 - 170 776.25788 -2273.4496 0 -2248.0321 20642.702 - 180 1016.1885 -2287.4305 0 -2248.0641 19276.936 - 190 1266.3943 -2301.3675 0 -2248.0865 16199.281 - 200 1012.4185 -2282.134 0 -2248.0423 20795.113 -Loop time of 0.0840016 on 4 procs for 100 steps with 512 atoms - -Performance: 102.855 ns/day, 0.233 hours/ns, 1190.454 timesteps/s -97.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.068133 | 0.071658 | 0.075315 | 1.0 | 85.31 -Neigh | 0.00057864 | 0.00058872 | 0.00060058 | 0.0 | 0.70 -Comm | 0.0049844 | 0.008617 | 0.012086 | 2.8 | 10.26 -Output | 0.0001626 | 0.00027418 | 0.00060463 | 0.0 | 0.33 -Modify | 0.00070477 | 0.0011689 | 0.0022428 | 1.8 | 1.39 -Other | | 0.001694 | | | 2.02 - -Nlocal: 128 ave 129 max 127 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 489.75 ave 501 max 481 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 2094.5 ave 2121 max 2060 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 8378 -Ave neighs/atom = 16.3633 -Neighbor list builds = 3 -Dangerous builds = 0 - -Total wall time: 0:00:00 diff --git a/examples/threebody/log.31Dec20.threebody.g++.1 b/examples/threebody/log.31Dec20.threebody.g++.1 new file mode 100644 index 0000000000..9d84547aa1 --- /dev/null +++ b/examples/threebody/log.31Dec20.threebody.g++.1 @@ -0,0 +1,547 @@ +LAMMPS (30 Nov 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# Simple regression tests for threebody potentials + +# NOTE: These are not intended to represent real materials + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperature + +variable t equal 1800.0 + +# cubic diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 + +region myreg block 0 4 0 4 0 4 + +create_box 8 myreg +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg basis 1 1 basis 2 2 basis 3 3 basis 4 4 basis 5 5 basis 6 6 basis 7 7 basis 8 8 +Created 512 atoms + create_atoms CPU = 0.000 seconds + +mass * 28.06 + +velocity all create $t 5287287 loop geom +velocity all create 1800 5287287 loop geom + +# Equilibrate using Stillinger-Weber model for silicon + +pair_style sw +pair_coeff * * Si.sw Si Si Si Si Si Si Si Si +Reading sw potential file Si.sw with DATE: 2007-06-11 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.77118 + ghost atom cutoff = 4.77118 + binsize = 2.38559, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair sw, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.983 | 2.983 | 2.983 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1800 -2220.3392 0 -2101.4457 12358.626 + 10 1006.0192 -2167.7053 0 -2101.3286 13892.426 + 20 588.26396 -2139.7132 0 -2101.3117 11295.566 + 30 990.55956 -2165.2164 0 -2101.3931 6279.0239 + 40 700.12917 -2144.4279 0 -2101.3427 5594.2388 + 50 523.64239 -2131.7796 0 -2101.3122 6013.0994 + 60 989.47092 -2161.3716 0 -2101.3839 5819.2688 + 70 877.27433 -2152.4432 0 -2101.3461 9116.6569 + 80 800.80221 -2146.1371 0 -2101.313 11995.66 + 90 1293.9689 -2176.9021 0 -2101.3848 11692.45 + 100 1112.9699 -2162.7259 0 -2101.3478 12263.758 +Loop time of 0.092666 on 1 procs for 100 steps with 512 atoms + +Performance: 93.238 ns/day, 0.257 hours/ns, 1079.144 timesteps/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.089633 | 0.089633 | 0.089633 | 0.0 | 96.73 +Neigh | 0.001474 | 0.001474 | 0.001474 | 0.0 | 1.59 +Comm | 0.00041 | 0.00041 | 0.00041 | 0.0 | 0.44 +Output | 0.000153 | 0.000153 | 0.000153 | 0.0 | 0.17 +Modify | 0.000782 | 0.000782 | 0.000782 | 0.0 | 0.84 +Other | | 0.000214 | | | 0.23 + +Nlocal: 512.000 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017.00 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13988.0 ave 13988 max 13988 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13988 +Ave neighs/atom = 27.320312 +Neighbor list builds = 2 +Dangerous builds = 0 + +write_restart restart.equil +System init for write_restart ... + +# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil +Reading restart file ... + restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020 + restoring atom style atomic from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000) + 1 by 1 by 1 MPI processor grid + pair style sw stores no restart info + 512 atoms + read_restart CPU = 0.002 seconds + +pair_style sw +pair_coeff * * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te +Reading sw potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.6320004 + ghost atom cutoff = 5.6320004 + binsize = 2.8160002, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair sw, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.001 | 3.001 | 3.001 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1112.9699 -625.76163 0 -564.38354 462129.66 + 110 1502.8461 -649.55768 0 -564.45814 463413.45 + 120 1926.4523 -674.71265 0 -564.53612 486338.88 + 130 1152.6663 -621.47264 0 -564.37203 514892.2 + 140 1762.244 -659.86941 0 -564.4985 488159.88 + 150 1767.8665 -657.67178 0 -564.48386 466721.31 + 160 1075.2874 -610.12809 0 -564.36709 470151.9 + 170 1697.9313 -649.3684 0 -564.47207 467953.71 + 180 1856.1197 -657.14338 0 -564.48754 488372.27 + 190 1346.1107 -621.42431 0 -564.38065 511750.04 + 200 1919.5266 -657.26587 0 -564.47797 488684.56 +Loop time of 0.289193 on 1 procs for 100 steps with 512 atoms + +Performance: 29.876 ns/day, 0.803 hours/ns, 345.790 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.28463 | 0.28463 | 0.28463 | 0.0 | 98.42 +Neigh | 0.002821 | 0.002821 | 0.002821 | 0.0 | 0.98 +Comm | 0.000605 | 0.000605 | 0.000605 | 0.0 | 0.21 +Output | 0.000176 | 0.000176 | 0.000176 | 0.0 | 0.06 +Modify | 0.000769 | 0.000769 | 0.000769 | 0.0 | 0.27 +Other | | 0.000188 | | | 0.07 + +Nlocal: 512.000 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1428.00 ave 1428 max 1428 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 17344.0 ave 17344 max 17344 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 17344 +Ave neighs/atom = 33.875000 +Neighbor list builds = 3 +Dangerous builds = 0 + +# Test Vashishta model for In/P + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil +Reading restart file ... + restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020 + restoring atom style atomic from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000) + 1 by 1 by 1 MPI processor grid + pair style sw stores no restart info + 512 atoms + read_restart CPU = 0.001 seconds + +pair_style vashishta +pair_coeff * * InP.vashishta In In In In P P P P +Reading vashishta potential file InP.vashishta with DATE: 2015-10-14 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7 + ghost atom cutoff = 7 + binsize = 3.5, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair vashishta, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1112.9699 -1497.2988 0 -1435.9207 355619.19 + 110 1250.545 -1504.5795 0 -1435.9786 345188.52 + 120 1360.2275 -1509.3443 0 -1435.9801 333306.3 + 130 1066.4516 -1487.9076 0 -1435.9076 334465.11 + 140 1481.0477 -1513.0511 0 -1435.988 308725.1 + 150 1216.1167 -1493.0774 0 -1435.9217 304249.09 + 160 1211.4398 -1490.7459 0 -1435.9164 288897.09 + 170 1542.2025 -1510.0774 0 -1435.9608 260104.14 + 180 1302.9041 -1491.7765 0 -1435.8971 249514.04 + 190 1332.3326 -1491.5271 0 -1435.9213 227537.99 + 200 1352.1813 -1490.4513 0 -1435.9049 207626.42 +Loop time of 0.126684 on 1 procs for 100 steps with 512 atoms + +Performance: 68.201 ns/day, 0.352 hours/ns, 789.366 timesteps/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.11981 | 0.11981 | 0.11981 | 0.0 | 94.57 +Neigh | 0.004903 | 0.004903 | 0.004903 | 0.0 | 3.87 +Comm | 0.000846 | 0.000846 | 0.000846 | 0.0 | 0.67 +Output | 0.000145 | 0.000145 | 0.000145 | 0.0 | 0.11 +Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.61 +Other | | 0.000207 | | | 0.16 + +Nlocal: 512.000 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1838.00 ave 1838 max 1838 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 36482.0 ave 36482 max 36482 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 36482 +Ave neighs/atom = 71.253906 +Neighbor list builds = 4 +Dangerous builds = 0 + +# Test Tersoff model for B/N/C + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil +Reading restart file ... + restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020 + restoring atom style atomic from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000) + 1 by 1 by 1 MPI processor grid + pair style sw stores no restart info + 512 atoms + read_restart CPU = 0.001 seconds + +variable fac equal 0.6 +change_box all x scale ${fac} y scale ${fac} z scale ${fac} remap +change_box all x scale 0.6 y scale ${fac} z scale ${fac} remap +change_box all x scale 0.6 y scale 0.6 z scale ${fac} remap +change_box all x scale 0.6 y scale 0.6 z scale 0.6 remap +Changing box ... + orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000) + orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000) + orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200) + +pair_style tersoff +pair_coeff * * BNC.tersoff N N N C B B C B +Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.1 + ghost atom cutoff = 3.1 + binsize = 1.55, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.982 | 2.982 | 2.982 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1112.9699 -3259.7676 0 -3198.3895 1912461.3 + 110 1772.8268 -3301.5479 0 -3198.8218 1885295.6 + 120 1169.7287 -3258.74 0 -3197.9294 1898705.2 + 130 1308.5623 -3265.1338 0 -3197.5922 1894187.5 + 140 1486.0361 -3274.951 0 -3197.776 1871927.6 + 150 1419.0362 -3267.7302 0 -3197.2296 1925234.6 + 160 1196.6689 -3250.1492 0 -3196.7078 1902235.1 + 170 1707.5846 -3281.7658 0 -3196.9721 1863047.3 + 180 1337.4358 -3254.9844 0 -3196.8222 1880420.9 + 190 1441.8052 -3259.0364 0 -3196.3556 1904512.1 + 200 1569.0317 -3265.0089 0 -3196.3328 1899462.7 +Loop time of 0.114312 on 1 procs for 100 steps with 512 atoms + +Performance: 75.583 ns/day, 0.318 hours/ns, 874.799 timesteps/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.1121 | 0.1121 | 0.1121 | 0.0 | 98.06 +Neigh | 0.000773 | 0.000773 | 0.000773 | 0.0 | 0.68 +Comm | 0.000415 | 0.000415 | 0.000415 | 0.0 | 0.36 +Output | 0.000136 | 0.000136 | 0.000136 | 0.0 | 0.12 +Modify | 0.000703 | 0.000703 | 0.000703 | 0.0 | 0.61 +Other | | 0.000186 | | | 0.16 + +Nlocal: 512.000 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1028.00 ave 1028 max 1028 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14604.0 ave 14604 max 14604 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14604 +Ave neighs/atom = 28.523438 +Neighbor list builds = 1 +Dangerous builds = 0 + +# Test Tersoff/Mod model for Si + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil +Reading restart file ... + restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020 + restoring atom style atomic from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000) + 1 by 1 by 1 MPI processor grid + pair style sw stores no restart info + 512 atoms + read_restart CPU = 0.001 seconds + +pair_style tersoff/mod +pair_coeff * * Si.tersoff.mod Si Si Si Si Si Si Si Si +Reading tersoff/mod potential file Si.tersoff.mod with DATE: 2013-07-26 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.3 + ghost atom cutoff = 4.3 + binsize = 2.15, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/mod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.986 | 2.986 | 2.986 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1112.9699 -2309.6047 0 -2248.2266 17662.891 + 110 835.77436 -2289.6119 0 -2248.1918 19964.211 + 120 1067.0735 -2303.0587 0 -2248.2414 13767.101 + 130 957.60664 -2293.7047 0 -2248.2139 14850.338 + 140 865.12471 -2285.7774 0 -2248.1971 17101.553 + 150 1104.7368 -2299.5468 0 -2248.2286 13031.988 + 160 1077.1682 -2295.3841 0 -2248.2227 13615.019 + 170 843.8591 -2277.9713 0 -2248.1911 18966.532 + 180 1008.7412 -2286.922 0 -2248.2075 17275.649 + 190 1237.9346 -2299.5487 0 -2248.2305 14334.006 + 200 1060.2161 -2285.3352 0 -2248.1952 18999.834 +Loop time of 0.12412 on 1 procs for 100 steps with 512 atoms + +Performance: 69.610 ns/day, 0.345 hours/ns, 805.672 timesteps/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.12079 | 0.12079 | 0.12079 | 0.0 | 97.32 +Neigh | 0.001821 | 0.001821 | 0.001821 | 0.0 | 1.47 +Comm | 0.000407 | 0.000407 | 0.000407 | 0.0 | 0.33 +Output | 0.000159 | 0.000159 | 0.000159 | 0.0 | 0.13 +Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.59 +Other | | 0.000203 | | | 0.16 + +Nlocal: 512.000 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1007.00 ave 1007 max 1007 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8884.00 ave 8884 max 8884 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8884 +Ave neighs/atom = 17.351562 +Neighbor list builds = 3 +Dangerous builds = 0 + +# Test Tersoff/Mod/C model for Si + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil +Reading restart file ... + restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020 + restoring atom style atomic from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000) + 1 by 1 by 1 MPI processor grid + pair style sw stores no restart info + 512 atoms + read_restart CPU = 0.001 seconds +newton on on +pair_style tersoff/mod/c +pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si +Reading tersoff/mod/c potential file Si.tersoff.modc with DATE: 2016-11-09 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.205694 + ghost atom cutoff = 4.205694 + binsize = 2.102847, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/mod/c, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.980 | 2.980 | 2.980 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1112.9699 -2309.1331 0 -2247.755 20346.718 + 110 831.93715 -2288.8853 0 -2247.7187 21758.195 + 120 1077.6698 -2303.2846 0 -2247.7693 16036.053 + 130 972.43247 -2294.1847 0 -2247.7467 16614.835 + 140 815.76148 -2282.0495 0 -2247.7194 18310.116 + 150 1072.7096 -2297.0491 0 -2247.7574 13896.767 + 160 1061.8824 -2294.0028 0 -2247.7522 13663.179 + 170 787.17244 -2273.8946 0 -2247.7175 18586.606 + 180 932.5662 -2281.6828 0 -2247.7315 18154.167 + 190 1205.7299 -2297.2769 0 -2247.7608 14504.136 + 200 1022.5285 -2282.7039 0 -2247.7245 18710.495 +Loop time of 0.12973 on 1 procs for 100 steps with 512 atoms + +Performance: 66.600 ns/day, 0.360 hours/ns, 770.832 timesteps/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.12643 | 0.12643 | 0.12643 | 0.0 | 97.45 +Neigh | 0.001798 | 0.001798 | 0.001798 | 0.0 | 1.39 +Comm | 0.000421 | 0.000421 | 0.000421 | 0.0 | 0.32 +Output | 0.00016 | 0.00016 | 0.00016 | 0.0 | 0.12 +Modify | 0.000733 | 0.000733 | 0.000733 | 0.0 | 0.57 +Other | | 0.000192 | | | 0.15 + +Nlocal: 512.000 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 958.000 ave 958 max 958 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8416.00 ave 8416 max 8416 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8416 +Ave neighs/atom = 16.437500 +Neighbor list builds = 3 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/threebody/log.31Dec20.threebody.g++.4 b/examples/threebody/log.31Dec20.threebody.g++.4 new file mode 100644 index 0000000000..621c1cab39 --- /dev/null +++ b/examples/threebody/log.31Dec20.threebody.g++.4 @@ -0,0 +1,547 @@ +LAMMPS (30 Nov 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# Simple regression tests for threebody potentials + +# NOTE: These are not intended to represent real materials + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperature + +variable t equal 1800.0 + +# cubic diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 + +region myreg block 0 4 0 4 0 4 + +create_box 8 myreg +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000) + 1 by 2 by 2 MPI processor grid +create_atoms 1 region myreg basis 1 1 basis 2 2 basis 3 3 basis 4 4 basis 5 5 basis 6 6 basis 7 7 basis 8 8 +Created 512 atoms + create_atoms CPU = 0.001 seconds + +mass * 28.06 + +velocity all create $t 5287287 loop geom +velocity all create 1800 5287287 loop geom + +# Equilibrate using Stillinger-Weber model for silicon + +pair_style sw +pair_coeff * * Si.sw Si Si Si Si Si Si Si Si +Reading sw potential file Si.sw with DATE: 2007-06-11 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.77118 + ghost atom cutoff = 4.77118 + binsize = 2.38559, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair sw, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.958 | 2.958 | 2.958 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1800 -2220.3392 0 -2101.4457 12358.626 + 10 1006.0192 -2167.7053 0 -2101.3286 13892.426 + 20 588.26396 -2139.7132 0 -2101.3117 11295.566 + 30 990.55956 -2165.2164 0 -2101.3931 6279.0239 + 40 700.12917 -2144.4279 0 -2101.3427 5594.2388 + 50 523.64239 -2131.7796 0 -2101.3122 6013.0994 + 60 989.47092 -2161.3716 0 -2101.3839 5819.2688 + 70 877.27433 -2152.4432 0 -2101.3461 9116.6569 + 80 800.80221 -2146.1371 0 -2101.313 11995.66 + 90 1293.9689 -2176.9021 0 -2101.3848 11692.45 + 100 1112.9699 -2162.7259 0 -2101.3478 12263.758 +Loop time of 0.0284905 on 4 procs for 100 steps with 512 atoms + +Performance: 303.259 ns/day, 0.079 hours/ns, 3509.942 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.022257 | 0.023383 | 0.025192 | 0.7 | 82.07 +Neigh | 0.00036 | 0.00037475 | 0.000387 | 0.0 | 1.32 +Comm | 0.002084 | 0.0039075 | 0.005034 | 1.8 | 13.72 +Output | 9.9e-05 | 0.00011525 | 0.00016 | 0.0 | 0.40 +Modify | 0.000428 | 0.00043675 | 0.000443 | 0.0 | 1.53 +Other | | 0.0002728 | | | 0.96 + +Nlocal: 128.000 ave 132 max 125 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 525.000 ave 528 max 521 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 3497.00 ave 3619 max 3397 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 13988 +Ave neighs/atom = 27.320312 +Neighbor list builds = 2 +Dangerous builds = 0 + +write_restart restart.equil +System init for write_restart ... + +# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil +Reading restart file ... + restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020 + restoring atom style atomic from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000) + 1 by 2 by 2 MPI processor grid + pair style sw stores no restart info + 512 atoms + read_restart CPU = 0.000 seconds + +pair_style sw +pair_coeff * * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te +Reading sw potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.6320004 + ghost atom cutoff = 5.6320004 + binsize = 2.8160002, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair sw, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.967 | 2.967 | 2.968 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1112.9699 -625.76163 0 -564.38354 462129.66 + 110 1502.8461 -649.55768 0 -564.45814 463413.45 + 120 1926.4523 -674.71265 0 -564.53613 486338.88 + 130 1152.6663 -621.47265 0 -564.37203 514892.19 + 140 1762.244 -659.86941 0 -564.4985 488159.88 + 150 1767.8665 -657.67179 0 -564.48386 466721.31 + 160 1075.2874 -610.1281 0 -564.36709 470151.9 + 170 1697.9313 -649.3684 0 -564.47208 467953.7 + 180 1856.1197 -657.14338 0 -564.48754 488372.26 + 190 1346.1107 -621.42432 0 -564.38065 511750.03 + 200 1919.5266 -657.26587 0 -564.47797 488684.56 +Loop time of 0.084576 on 4 procs for 100 steps with 512 atoms + +Performance: 102.157 ns/day, 0.235 hours/ns, 1182.369 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.072089 | 0.074912 | 0.076672 | 0.7 | 88.57 +Neigh | 0.000745 | 0.0008125 | 0.000883 | 0.0 | 0.96 +Comm | 0.006054 | 0.0077975 | 0.010598 | 2.1 | 9.22 +Output | 0.000129 | 0.00015525 | 0.000219 | 0.0 | 0.18 +Modify | 0.000523 | 0.000578 | 0.000641 | 0.0 | 0.68 +Other | | 0.0003213 | | | 0.38 + +Nlocal: 128.000 ave 135 max 122 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 759.750 ave 770 max 751 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 4336.00 ave 4563 max 4128 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 17344 +Ave neighs/atom = 33.875000 +Neighbor list builds = 3 +Dangerous builds = 0 + +# Test Vashishta model for In/P + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil +Reading restart file ... + restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020 + restoring atom style atomic from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000) + 1 by 2 by 2 MPI processor grid + pair style sw stores no restart info + 512 atoms + read_restart CPU = 0.001 seconds + +pair_style vashishta +pair_coeff * * InP.vashishta In In In In P P P P +Reading vashishta potential file InP.vashishta with DATE: 2015-10-14 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7 + ghost atom cutoff = 7 + binsize = 3.5, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair vashishta, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.988 | 2.988 | 2.988 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1112.9699 -1497.2988 0 -1435.9207 355619.19 + 110 1250.545 -1504.5795 0 -1435.9786 345188.52 + 120 1360.2275 -1509.3443 0 -1435.9801 333306.3 + 130 1066.4516 -1487.9076 0 -1435.9076 334465.11 + 140 1481.0477 -1513.0511 0 -1435.988 308725.1 + 150 1216.1167 -1493.0774 0 -1435.9217 304249.09 + 160 1211.4398 -1490.7459 0 -1435.9164 288897.09 + 170 1542.2025 -1510.0774 0 -1435.9608 260104.14 + 180 1302.9041 -1491.7765 0 -1435.8971 249514.04 + 190 1332.3326 -1491.5271 0 -1435.9213 227537.99 + 200 1352.1813 -1490.4513 0 -1435.9049 207626.42 +Loop time of 0.0404882 on 4 procs for 100 steps with 512 atoms + +Performance: 213.395 ns/day, 0.112 hours/ns, 2469.852 timesteps/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.032713 | 0.033094 | 0.033544 | 0.2 | 81.74 +Neigh | 0.001251 | 0.0012875 | 0.001308 | 0.1 | 3.18 +Comm | 0.004788 | 0.005204 | 0.00557 | 0.4 | 12.85 +Output | 0.000123 | 0.0001385 | 0.000182 | 0.0 | 0.34 +Modify | 0.000492 | 0.00050725 | 0.000533 | 0.0 | 1.25 +Other | | 0.0002565 | | | 0.63 + +Nlocal: 128.000 ave 131 max 124 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Nghost: 1013.25 ave 1025 max 1002 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 9120.50 ave 9356 max 8868 min +Histogram: 1 0 0 0 1 0 1 0 0 1 + +Total # of neighbors = 36482 +Ave neighs/atom = 71.253906 +Neighbor list builds = 4 +Dangerous builds = 0 + +# Test Tersoff model for B/N/C + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil +Reading restart file ... + restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020 + restoring atom style atomic from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000) + 1 by 2 by 2 MPI processor grid + pair style sw stores no restart info + 512 atoms + read_restart CPU = 0.001 seconds + +variable fac equal 0.6 +change_box all x scale ${fac} y scale ${fac} z scale ${fac} remap +change_box all x scale 0.6 y scale ${fac} z scale ${fac} remap +change_box all x scale 0.6 y scale 0.6 z scale ${fac} remap +change_box all x scale 0.6 y scale 0.6 z scale 0.6 remap +Changing box ... + orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000) + orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000) + orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200) + +pair_style tersoff +pair_coeff * * BNC.tersoff N N N C B B C B +Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.1 + ghost atom cutoff = 3.1 + binsize = 1.55, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.948 | 2.948 | 2.948 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1112.9699 -3259.7676 0 -3198.3895 1912461.3 + 110 1772.8268 -3301.5479 0 -3198.8218 1885295.6 + 120 1169.7287 -3258.74 0 -3197.9294 1898705.2 + 130 1308.5623 -3265.1338 0 -3197.5922 1894187.5 + 140 1486.0361 -3274.951 0 -3197.776 1871927.6 + 150 1419.0362 -3267.7302 0 -3197.2296 1925234.6 + 160 1196.6689 -3250.1492 0 -3196.7078 1902235.1 + 170 1707.5846 -3281.7658 0 -3196.9721 1863047.3 + 180 1337.4358 -3254.9844 0 -3196.8222 1880420.9 + 190 1441.8052 -3259.0364 0 -3196.3556 1904512.1 + 200 1569.0317 -3265.0089 0 -3196.3328 1899462.7 +Loop time of 0.03452 on 4 procs for 100 steps with 512 atoms + +Performance: 250.290 ns/day, 0.096 hours/ns, 2896.871 timesteps/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 | 0.029269 | 0.029729 | 0.030688 | 0.3 | 86.12 +Neigh | 0.000203 | 0.00023375 | 0.000271 | 0.0 | 0.68 +Comm | 0.00275 | 0.0036492 | 0.004132 | 0.9 | 10.57 +Output | 0.000104 | 0.000121 | 0.000165 | 0.0 | 0.35 +Modify | 0.000456 | 0.0004605 | 0.000463 | 0.0 | 1.33 +Other | | 0.000326 | | | 0.94 + +Nlocal: 128.000 ave 132 max 123 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 529.500 ave 533 max 524 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 3651.00 ave 3783 max 3494 min +Histogram: 1 0 0 0 0 1 1 0 0 1 + +Total # of neighbors = 14604 +Ave neighs/atom = 28.523438 +Neighbor list builds = 1 +Dangerous builds = 0 + +# Test Tersoff/Mod model for Si + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil +Reading restart file ... + restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020 + restoring atom style atomic from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000) + 1 by 2 by 2 MPI processor grid + pair style sw stores no restart info + 512 atoms + read_restart CPU = 0.001 seconds + +pair_style tersoff/mod +pair_coeff * * Si.tersoff.mod Si Si Si Si Si Si Si Si +Reading tersoff/mod potential file Si.tersoff.mod with DATE: 2013-07-26 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.3 + ghost atom cutoff = 4.3 + binsize = 2.15, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/mod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.950 | 2.950 | 2.950 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1112.9699 -2309.6047 0 -2248.2266 17662.891 + 110 835.77436 -2289.6119 0 -2248.1918 19964.211 + 120 1067.0735 -2303.0587 0 -2248.2414 13767.101 + 130 957.60664 -2293.7047 0 -2248.2139 14850.338 + 140 865.12471 -2285.7774 0 -2248.1971 17101.553 + 150 1104.7368 -2299.5468 0 -2248.2286 13031.988 + 160 1077.1682 -2295.3841 0 -2248.2227 13615.019 + 170 843.8591 -2277.9713 0 -2248.1911 18966.532 + 180 1008.7412 -2286.922 0 -2248.2075 17275.649 + 190 1237.9346 -2299.5487 0 -2248.2305 14334.006 + 200 1060.2161 -2285.3352 0 -2248.1952 18999.834 +Loop time of 0.043388 on 4 procs for 100 steps with 512 atoms + +Performance: 199.133 ns/day, 0.121 hours/ns, 2304.785 timesteps/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 | 0.033874 | 0.036197 | 0.037433 | 0.7 | 83.43 +Neigh | 0.000538 | 0.00055575 | 0.000575 | 0.0 | 1.28 +Comm | 0.004381 | 0.0055505 | 0.007783 | 1.8 | 12.79 +Output | 0.000141 | 0.0001635 | 0.000228 | 0.0 | 0.38 +Modify | 0.000532 | 0.000615 | 0.000692 | 0.0 | 1.42 +Other | | 0.000306 | | | 0.71 + +Nlocal: 128.000 ave 135 max 121 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 515.000 ave 518 max 508 min +Histogram: 1 0 0 0 0 0 0 0 1 2 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 2221.00 ave 2328 max 2103 min +Histogram: 1 0 0 0 1 0 1 0 0 1 + +Total # of neighbors = 8884 +Ave neighs/atom = 17.351562 +Neighbor list builds = 3 +Dangerous builds = 0 + +# Test Tersoff/Mod/C model for Si + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil +Reading restart file ... + restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020 + restoring atom style atomic from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000) + 1 by 2 by 2 MPI processor grid + pair style sw stores no restart info + 512 atoms + read_restart CPU = 0.001 seconds +newton on on +pair_style tersoff/mod/c +pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si +Reading tersoff/mod/c potential file Si.tersoff.modc with DATE: 2016-11-09 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.205694 + ghost atom cutoff = 4.205694 + binsize = 2.102847, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/mod/c, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.950 | 2.950 | 2.950 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1112.9699 -2309.1331 0 -2247.755 20346.718 + 110 831.93715 -2288.8853 0 -2247.7187 21758.195 + 120 1077.6698 -2303.2846 0 -2247.7693 16036.053 + 130 972.43247 -2294.1847 0 -2247.7467 16614.835 + 140 815.76148 -2282.0495 0 -2247.7194 18310.116 + 150 1072.7096 -2297.0491 0 -2247.7574 13896.767 + 160 1061.8824 -2294.0028 0 -2247.7522 13663.179 + 170 787.17244 -2273.8946 0 -2247.7175 18586.606 + 180 932.5662 -2281.6828 0 -2247.7315 18154.167 + 190 1205.7299 -2297.2769 0 -2247.7608 14504.136 + 200 1022.5285 -2282.7039 0 -2247.7245 18710.495 +Loop time of 0.0526065 on 4 procs for 100 steps with 512 atoms + +Performance: 164.238 ns/day, 0.146 hours/ns, 1900.906 timesteps/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 | 0.044962 | 0.045875 | 0.046737 | 0.3 | 87.20 +Neigh | 0.000603 | 0.00062075 | 0.000646 | 0.0 | 1.18 +Comm | 0.003882 | 0.0047085 | 0.005598 | 1.0 | 8.95 +Output | 0.000159 | 0.0001995 | 0.000321 | 0.0 | 0.38 +Modify | 0.000767 | 0.0007775 | 0.000792 | 0.0 | 1.48 +Other | | 0.0004255 | | | 0.81 + +Nlocal: 128.000 ave 131 max 122 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 483.000 ave 485 max 479 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 2104.00 ave 2169 max 2008 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 8416 +Ave neighs/atom = 16.437500 +Neighbor list builds = 3 +Dangerous builds = 0 + +Total wall time: 0:00:00