# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1599882096052174*${_u_distance} variable latticeconst_converted equal 3.1599882096052174*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15998820960522 Lattice spacing in x,y,z = 3.15999 3.15999 3.15999 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5999 31.5999 31.5999) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000324965 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style snap pair_coeff * * ./SM_003882782678_000-files/b'Mo_Chen_PRM2017.snapcoeff' ./SM_003882782678_000-files/b'Mo_Chen_PRM2017.snapparam' Mo Reading potential file ./SM_003882782678_000-files/b'Mo_Chen_PRM2017.snapcoeff' with DATE: 2017-09-18 SNAP Element = Mo, Radius 0.5, Weight 1 Reading potential file ./SM_003882782678_000-files/b'Mo_Chen_PRM2017.snapparam' with DATE: 2017-09-18 SNAP keyword rcutfac 4.615858 SNAP keyword twojmax 6 mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31554.1427988195 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31554.1427988195/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31554.1427988195/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31554.1427988195/(1*1*${_u_distance}) variable V0_metal equal 31554.1427988195/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31554.1427988195*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31554.1427988195 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 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 = 6.61586 ghost atom cutoff = 6.61586 binsize = 3.30793, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair snap, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.752 | 4.752 | 4.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -44725.867 -44725.867 -44811.95 -44811.95 333.15 333.15 31554.143 31554.143 2913.9205 2913.9205 1000 -44637.557 -44637.557 -44728.812 -44728.812 353.16617 353.16617 31742.612 31742.612 3098.7026 3098.7026 Loop time of 485.019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.727 hours/ns, 2.062 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.74 | 484.74 | 484.74 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078717 | 0.078717 | 0.078717 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18611 | 0.18611 | 0.18611 | 0.0 | 0.04 Other | | 0.01149 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -44637.557 -44637.557 -44728.812 -44728.812 353.16617 353.16617 31742.612 31742.612 3098.7026 3098.7026 2000 -44636.565 -44636.565 -44722.401 -44722.401 332.1935 332.1935 31774.688 31774.688 1676.1119 1676.1119 Loop time of 536.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.161 ns/day, 149.018 hours/ns, 1.864 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 536.16 | 536.16 | 536.16 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045025 | 0.045025 | 0.045025 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.22687 | 0.22687 | 0.22687 | 0.0 | 0.04 Other | | 0.03138 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -44636.565 -44636.565 -44722.401 -44722.401 332.1935 332.1935 31774.688 31774.688 1676.1119 1676.1119 3000 -44639.644 -44639.644 -44727.336 -44727.336 339.37818 339.37818 31790.98 31790.98 -520.03473 -520.03473 Loop time of 600.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.888 hours/ns, 1.664 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.4 | 600.4 | 600.4 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045543 | 0.045543 | 0.045543 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.28742 | 0.28742 | 0.28742 | 0.0 | 0.05 Other | | 0.06155 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -44639.644 -44639.644 -44727.336 -44727.336 339.37818 339.37818 31790.98 31790.98 -520.03473 -520.03473 4000 -44635.799 -44635.799 -44719.469 -44719.469 323.81142 323.81142 31747.265 31747.265 4439.6121 4439.6121 Loop time of 636.426 on 1 procs for 1000 steps with 2000 atoms Performance: 0.136 ns/day, 176.785 hours/ns, 1.571 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 636.16 | 636.16 | 636.16 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045608 | 0.045608 | 0.045608 | 0.0 | 0.01 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18678 | 0.18678 | 0.18678 | 0.0 | 0.03 Other | | 0.0317 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -44635.799 -44635.799 -44719.469 -44719.469 323.81142 323.81142 31747.265 31747.265 4439.6121 4439.6121 5000 -44639.607 -44639.607 -44729.41 -44729.41 347.54713 347.54713 31788.14 31788.14 -656.49628 -656.49628 Loop time of 629.823 on 1 procs for 1000 steps with 2000 atoms Performance: 0.137 ns/day, 174.951 hours/ns, 1.588 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 629.54 | 629.54 | 629.54 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065408 | 0.065408 | 0.065408 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.16629 | 0.16629 | 0.16629 | 0.0 | 0.03 Other | | 0.05164 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128008 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.024701313639, Press = -453.563894806098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -44639.607 -44639.607 -44729.41 -44729.41 347.54713 347.54713 31788.14 31788.14 -656.49628 -656.49628 6000 -44637.24 -44637.24 -44724.181 -44724.181 336.47325 336.47325 31761.043 31761.043 2582.6558 2582.6558 Loop time of 545.779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.605 hours/ns, 1.832 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 545.49 | 545.49 | 545.49 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045389 | 0.045389 | 0.045389 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21063 | 0.21063 | 0.21063 | 0.0 | 0.04 Other | | 0.03172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.535915096223, Press = 6.42827214479987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -44637.24 -44637.24 -44724.181 -44724.181 336.47325 336.47325 31761.043 31761.043 2582.6558 2582.6558 7000 -44635.118 -44635.118 -44725.36 -44725.36 349.24463 349.24463 31819.002 31819.002 -2161.2322 -2161.2322 Loop time of 545.369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.492 hours/ns, 1.834 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 545.15 | 545.15 | 545.15 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045354 | 0.045354 | 0.045354 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15868 | 0.15868 | 0.15868 | 0.0 | 0.03 Other | | 0.01166 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.637083035693, Press = -34.034981798745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -44635.118 -44635.118 -44725.36 -44725.36 349.24463 349.24463 31819.002 31819.002 -2161.2322 -2161.2322 8000 -44639.131 -44639.131 -44727.519 -44727.519 342.06882 342.06882 31805.225 31805.225 -1787.5412 -1787.5412 Loop time of 523.261 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.350 hours/ns, 1.911 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.02 | 523.02 | 523.02 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044935 | 0.044935 | 0.044935 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16779 | 0.16779 | 0.16779 | 0.0 | 0.03 Other | | 0.02861 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.025687798263, Press = 8.11261615278912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -44639.131 -44639.131 -44727.519 -44727.519 342.06882 342.06882 31805.225 31805.225 -1787.5412 -1787.5412 9000 -44633.903 -44633.903 -44723.536 -44723.536 346.88651 346.88651 31790.748 31790.748 223.95826 223.95826 Loop time of 554.151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.156 ns/day, 153.931 hours/ns, 1.805 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 553.93 | 553.93 | 553.93 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045182 | 0.045182 | 0.045182 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16687 | 0.16687 | 0.16687 | 0.0 | 0.03 Other | | 0.01129 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.469206496088, Press = 8.1147637189208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -44633.903 -44633.903 -44723.536 -44723.536 346.88651 346.88651 31790.748 31790.748 223.95826 223.95826 10000 -44639.343 -44639.343 -44723.352 -44723.352 325.12107 325.12107 31803.433 31803.433 -968.97345 -968.97345 Loop time of 535.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.161 ns/day, 148.850 hours/ns, 1.866 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.64 | 535.64 | 535.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045175 | 0.045175 | 0.045175 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.03 Other | | 0.01137 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.46325177575, Press = 14.4251147032364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -44639.343 -44639.343 -44723.352 -44723.352 325.12107 325.12107 31803.433 31803.433 -968.97345 -968.97345 11000 -44640.656 -44640.656 -44726.955 -44726.955 333.98442 333.98442 31822.828 31822.828 -2942.0431 -2942.0431 Loop time of 469.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.184 ns/day, 130.525 hours/ns, 2.128 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 469.54 | 469.54 | 469.54 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064926 | 0.064926 | 0.064926 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27103 | 0.27103 | 0.27103 | 0.0 | 0.06 Other | | 0.01151 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.47168031533, Press = -4.77740148861828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -44640.656 -44640.656 -44726.955 -44726.955 333.98442 333.98442 31822.828 31822.828 -2942.0431 -2942.0431 12000 -44637.973 -44637.973 -44724.642 -44724.642 335.41731 335.41731 31812.55 31812.55 -1696.8895 -1696.8895 Loop time of 494.413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.337 hours/ns, 2.023 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.19 | 494.19 | 494.19 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065042 | 0.065042 | 0.065042 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.149 | 0.149 | 0.149 | 0.0 | 0.03 Other | | 0.01147 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.915965141096, Press = 3.06494723520622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -44637.973 -44637.973 -44724.642 -44724.642 335.41731 335.41731 31812.55 31812.55 -1696.8895 -1696.8895 13000 -44638.665 -44638.665 -44722.411 -44722.411 324.10712 324.10712 31803.24 31803.24 -563.24637 -563.24637 Loop time of 507.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.107 hours/ns, 1.969 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.72 | 507.72 | 507.72 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025481 | 0.025481 | 0.025481 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22732 | 0.22732 | 0.22732 | 0.0 | 0.04 Other | | 0.01165 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.715467956971, Press = 15.273969185003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.755 | 4.755 | 4.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -44638.665 -44638.665 -44722.411 -44722.411 324.10712 324.10712 31803.24 31803.24 -563.24637 -563.24637 14000 -44637.66 -44637.66 -44722.326 -44722.326 327.66654 327.66654 31836.61 31836.61 -3341.6105 -3341.6105 Loop time of 440.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.196 ns/day, 122.336 hours/ns, 2.271 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.15 | 440.15 | 440.15 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045257 | 0.045257 | 0.045257 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20707 | 0.20707 | 0.20707 | 0.0 | 0.05 Other | | 0.0114 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.578177640106, Press = 2.59096687283477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -44637.66 -44637.66 -44722.326 -44722.326 327.66654 327.66654 31836.61 31836.61 -3341.6105 -3341.6105 15000 -44641.967 -44641.967 -44726.296 -44726.296 326.36284 326.36284 31777.666 31777.666 590.43688 590.43688 Loop time of 430.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.201 ns/day, 119.563 hours/ns, 2.323 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.26 | 430.26 | 430.26 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045222 | 0.045222 | 0.045222 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.087779 | 0.087779 | 0.087779 | 0.0 | 0.02 Other | | 0.03129 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.27881837511, Press = 5.35566751010941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -44641.967 -44641.967 -44726.296 -44726.296 326.36284 326.36284 31777.666 31777.666 590.43688 590.43688 16000 -44637.748 -44637.748 -44721.611 -44721.611 324.55781 324.55781 31835.523 31835.523 -3184.6191 -3184.6191 Loop time of 422.657 on 1 procs for 1000 steps with 2000 atoms Performance: 0.204 ns/day, 117.405 hours/ns, 2.366 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 422.49 | 422.49 | 422.49 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045367 | 0.045367 | 0.045367 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.03 Other | | 0.01133 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.179555248671, Press = 8.55382441402914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -44637.748 -44637.748 -44721.611 -44721.611 324.55781 324.55781 31835.523 31835.523 -3184.6191 -3184.6191 17000 -44638.004 -44638.004 -44721.481 -44721.481 323.06464 323.06464 31854.036 31854.036 -4613.0496 -4613.0496 Loop time of 390.071 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.353 hours/ns, 2.564 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.88 | 389.88 | 389.88 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065261 | 0.065261 | 0.065261 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10995 | 0.10995 | 0.10995 | 0.0 | 0.03 Other | | 0.01142 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.293561548284, Press = 6.45918487806013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.757 | 4.757 | 4.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -44638.004 -44638.004 -44721.481 -44721.481 323.06464 323.06464 31854.036 31854.036 -4613.0496 -4613.0496 18000 -44637.67 -44637.67 -44719.664 -44719.664 317.32627 317.32627 31825.687 31825.687 -2064.5719 -2064.5719 Loop time of 403.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.214 ns/day, 112.082 hours/ns, 2.478 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 403.31 | 403.31 | 403.31 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065246 | 0.065246 | 0.065246 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.03 Other | | 0.01133 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31791.0422788766 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0