# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.078000083565712*${_u_distance} variable latticeconst_converted equal 4.078000083565712*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07800008356571 Lattice spacing in x,y,z = 4.078 4.078 4.078 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.78 40.78 40.78) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.020489 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Ackland_1987_Au__MO_754413982908_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67817.4867211144 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67817.4867211144/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67817.4867211144/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67817.4867211144/(1*1*${_u_distance}) variable V0_metal equal 67817.4867211144/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67817.4867211144*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67817.4867211144 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.99451 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15014.987 -15014.987 -15156.181 -15156.181 273.15 273.15 67817.487 67817.487 2224.6569 2224.6569 1000 -14871.676 -14871.676 -15013.308 -15013.308 273.99664 273.99664 69276.828 69276.828 191.6663 191.6663 Loop time of 12.2759 on 1 procs for 1000 steps with 4000 atoms Performance: 7.038 ns/day, 3.410 hours/ns, 81.461 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.856 | 11.856 | 11.856 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067073 | 0.067073 | 0.067073 | 0.0 | 0.55 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.29273 | 0.29273 | 0.29273 | 0.0 | 2.38 Other | | 0.06033 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14871.676 -14871.676 -15013.308 -15013.308 273.99664 273.99664 69276.828 69276.828 191.6663 191.6663 2000 -14881.941 -14881.941 -15024.159 -15024.159 275.13007 275.13007 69156.914 69156.914 656.95952 656.95952 Loop time of 11.5808 on 1 procs for 1000 steps with 4000 atoms Performance: 7.461 ns/day, 3.217 hours/ns, 86.350 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.032 | 11.032 | 11.032 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099694 | 0.099694 | 0.099694 | 0.0 | 0.86 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.38873 | 0.38873 | 0.38873 | 0.0 | 3.36 Other | | 0.06037 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316612 ave 316612 max 316612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316612 Ave neighs/atom = 79.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14881.941 -14881.941 -15024.159 -15024.159 275.13007 275.13007 69156.914 69156.914 656.95952 656.95952 3000 -14875.117 -14875.117 -15018.094 -15018.094 276.59967 276.59967 69212.858 69212.858 396.40696 396.40696 Loop time of 13.3757 on 1 procs for 1000 steps with 4000 atoms Performance: 6.459 ns/day, 3.715 hours/ns, 74.762 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.903 | 12.903 | 12.903 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11027 | 0.11027 | 0.11027 | 0.0 | 0.82 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.34249 | 0.34249 | 0.34249 | 0.0 | 2.56 Other | | 0.02019 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316494 ave 316494 max 316494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316494 Ave neighs/atom = 79.1235 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14875.117 -14875.117 -15018.094 -15018.094 276.59967 276.59967 69212.858 69212.858 396.40696 396.40696 4000 -14883.385 -14883.385 -15021.361 -15021.361 266.92456 266.92456 69229.817 69229.817 -824.66121 -824.66121 Loop time of 11.8584 on 1 procs for 1000 steps with 4000 atoms Performance: 7.286 ns/day, 3.294 hours/ns, 84.328 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.362 | 11.362 | 11.362 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099183 | 0.099183 | 0.099183 | 0.0 | 0.84 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.30728 | 0.30728 | 0.30728 | 0.0 | 2.59 Other | | 0.09026 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316480 ave 316480 max 316480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316480 Ave neighs/atom = 79.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14883.385 -14883.385 -15021.361 -15021.361 266.92456 266.92456 69229.817 69229.817 -824.66121 -824.66121 5000 -14876.285 -14876.285 -15018.652 -15018.652 275.41942 275.41942 69217.273 69217.273 367.86645 367.86645 Loop time of 13.1341 on 1 procs for 1000 steps with 4000 atoms Performance: 6.578 ns/day, 3.648 hours/ns, 76.138 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.668 | 12.668 | 12.668 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06644 | 0.06644 | 0.06644 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37909 | 0.37909 | 0.37909 | 0.0 | 2.89 Other | | 0.02006 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316414 ave 316414 max 316414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316414 Ave neighs/atom = 79.1035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.40849667988, Press = -134.096879168811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14876.285 -14876.285 -15018.652 -15018.652 275.41942 275.41942 69217.273 69217.273 367.86645 367.86645 6000 -14882.663 -14882.663 -15021.253 -15021.253 268.11223 268.11223 69224.74 69224.74 -717.31407 -717.31407 Loop time of 12.8425 on 1 procs for 1000 steps with 4000 atoms Performance: 6.728 ns/day, 3.567 hours/ns, 77.866 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.3 | 12.3 | 12.3 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099689 | 0.099689 | 0.099689 | 0.0 | 0.78 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36273 | 0.36273 | 0.36273 | 0.0 | 2.82 Other | | 0.08016 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316504 ave 316504 max 316504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316504 Ave neighs/atom = 79.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.676974180393, Press = -39.2026629861699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14882.663 -14882.663 -15021.253 -15021.253 268.11223 268.11223 69224.74 69224.74 -717.31407 -717.31407 7000 -14877.901 -14877.901 -15019.912 -15019.912 274.73006 274.73006 69231.672 69231.672 -399.73036 -399.73036 Loop time of 12.8497 on 1 procs for 1000 steps with 4000 atoms Performance: 6.724 ns/day, 3.569 hours/ns, 77.823 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.156 | 12.156 | 12.156 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11973 | 0.11973 | 0.11973 | 0.0 | 0.93 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53377 | 0.53377 | 0.53377 | 0.0 | 4.15 Other | | 0.04027 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316412 ave 316412 max 316412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316412 Ave neighs/atom = 79.103 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.193324446105, Press = -4.68778355033516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14877.901 -14877.901 -15019.912 -15019.912 274.73006 274.73006 69231.672 69231.672 -399.73036 -399.73036 8000 -14880.644 -14880.644 -15022.524 -15022.524 274.47671 274.47671 69143.65 69143.65 1301.0417 1301.0417 Loop time of 12.9748 on 1 procs for 1000 steps with 4000 atoms Performance: 6.659 ns/day, 3.604 hours/ns, 77.072 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.461 | 12.461 | 12.461 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099763 | 0.099763 | 0.099763 | 0.0 | 0.77 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.35367 | 0.35367 | 0.35367 | 0.0 | 2.73 Other | | 0.06028 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316374 ave 316374 max 316374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316374 Ave neighs/atom = 79.0935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.301962125164, Press = -6.36397374238586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14880.644 -14880.644 -15022.524 -15022.524 274.47671 274.47671 69143.65 69143.65 1301.0417 1301.0417 9000 -14882.307 -14882.307 -15022.994 -15022.994 272.16727 272.16727 69205.866 69205.866 -538.44786 -538.44786 Loop time of 12.9669 on 1 procs for 1000 steps with 4000 atoms Performance: 6.663 ns/day, 3.602 hours/ns, 77.119 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.583 | 12.583 | 12.583 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039788 | 0.039788 | 0.039788 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30346 | 0.30346 | 0.30346 | 0.0 | 2.34 Other | | 0.04032 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316462 ave 316462 max 316462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316462 Ave neighs/atom = 79.1155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.767313306266, Press = -1.8066039054042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14882.307 -14882.307 -15022.994 -15022.994 272.16727 272.16727 69205.866 69205.866 -538.44786 -538.44786 10000 -14881.315 -14881.315 -15022.056 -15022.056 272.27279 272.27279 69182.99 69182.99 376.61202 376.61202 Loop time of 12.1197 on 1 procs for 1000 steps with 4000 atoms Performance: 7.129 ns/day, 3.367 hours/ns, 82.510 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.738 | 11.738 | 11.738 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038982 | 0.038982 | 0.038982 | 0.0 | 0.32 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.32252 | 0.32252 | 0.32252 | 0.0 | 2.66 Other | | 0.02001 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316374 ave 316374 max 316374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316374 Ave neighs/atom = 79.0935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.681611166831, Press = -1.28940411478606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14881.315 -14881.315 -15022.056 -15022.056 272.27279 272.27279 69182.99 69182.99 376.61202 376.61202 11000 -14884.345 -14884.345 -15023.358 -15023.358 268.92979 268.92979 69213.532 69213.532 -844.53366 -844.53366 Loop time of 12.517 on 1 procs for 1000 steps with 4000 atoms Performance: 6.903 ns/day, 3.477 hours/ns, 79.892 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.953 | 11.953 | 11.953 | 0.0 | 95.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05937 | 0.05937 | 0.05937 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46425 | 0.46425 | 0.46425 | 0.0 | 3.71 Other | | 0.03996 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316430 ave 316430 max 316430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316430 Ave neighs/atom = 79.1075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.70793308561, Press = -4.89761787606498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14884.345 -14884.345 -15023.358 -15023.358 268.92979 268.92979 69213.532 69213.532 -844.53366 -844.53366 12000 -14875.597 -14875.597 -15017.197 -15017.197 273.93473 273.93473 69221.286 69221.286 385.40475 385.40475 Loop time of 11.8933 on 1 procs for 1000 steps with 4000 atoms Performance: 7.265 ns/day, 3.304 hours/ns, 84.081 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.549 | 11.549 | 11.549 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0597 | 0.0597 | 0.0597 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26464 | 0.26464 | 0.26464 | 0.0 | 2.23 Other | | 0.0202 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316324 ave 316324 max 316324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316324 Ave neighs/atom = 79.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.72501652728, Press = -3.583975462378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14875.597 -14875.597 -15017.197 -15017.197 273.93473 273.93473 69221.286 69221.286 385.40475 385.40475 13000 -14880.641 -14880.641 -15020.354 -15020.354 270.28444 270.28444 69186.307 69186.307 665.34132 665.34132 Loop time of 11.2286 on 1 procs for 1000 steps with 4000 atoms Performance: 7.695 ns/day, 3.119 hours/ns, 89.059 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.767 | 10.767 | 10.767 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11905 | 0.11905 | 0.11905 | 0.0 | 1.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30263 | 0.30263 | 0.30263 | 0.0 | 2.70 Other | | 0.04013 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316478 ave 316478 max 316478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316478 Ave neighs/atom = 79.1195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.74580335059, Press = 2.10075207594736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14880.641 -14880.641 -15020.354 -15020.354 270.28444 270.28444 69186.307 69186.307 665.34132 665.34132 14000 -14879.461 -14879.461 -15019.288 -15019.288 270.50561 270.50561 69243.389 69243.389 -656.80819 -656.80819 Loop time of 10.8328 on 1 procs for 1000 steps with 4000 atoms Performance: 7.976 ns/day, 3.009 hours/ns, 92.312 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.359 | 10.359 | 10.359 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039867 | 0.039867 | 0.039867 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39406 | 0.39406 | 0.39406 | 0.0 | 3.64 Other | | 0.04011 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316450 ave 316450 max 316450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316450 Ave neighs/atom = 79.1125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.715824981101, Press = -3.42074275039149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14879.461 -14879.461 -15019.288 -15019.288 270.50561 270.50561 69243.389 69243.389 -656.80819 -656.80819 15000 -14873.909 -14873.909 -15015.491 -15015.491 273.90131 273.90131 69286.9 69286.9 -905.10548 -905.10548 Loop time of 11.0175 on 1 procs for 1000 steps with 4000 atoms Performance: 7.842 ns/day, 3.060 hours/ns, 90.765 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.627 | 10.627 | 10.627 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078861 | 0.078861 | 0.078861 | 0.0 | 0.72 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29139 | 0.29139 | 0.29139 | 0.0 | 2.64 Other | | 0.01981 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316496 ave 316496 max 316496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316496 Ave neighs/atom = 79.124 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.802656665504, Press = 0.303782295159948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14873.909 -14873.909 -15015.491 -15015.491 273.90131 273.90131 69286.9 69286.9 -905.10548 -905.10548 16000 -14879.818 -14879.818 -15021.034 -15021.034 273.19205 273.19205 69230.96 69230.96 -736.82475 -736.82475 Loop time of 11.8577 on 1 procs for 1000 steps with 4000 atoms Performance: 7.286 ns/day, 3.294 hours/ns, 84.334 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.436 | 11.436 | 11.436 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098963 | 0.098963 | 0.098963 | 0.0 | 0.83 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30266 | 0.30266 | 0.30266 | 0.0 | 2.55 Other | | 0.01983 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316456 ave 316456 max 316456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316456 Ave neighs/atom = 79.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.94186682724, Press = -0.535099217096974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14879.818 -14879.818 -15021.034 -15021.034 273.19205 273.19205 69230.96 69230.96 -736.82475 -736.82475 17000 -14877.417 -14877.417 -15021.6 -15021.6 278.93187 278.93187 69183.728 69183.728 566.47483 566.47483 Loop time of 11.8967 on 1 procs for 1000 steps with 4000 atoms Performance: 7.263 ns/day, 3.305 hours/ns, 84.057 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.494 | 11.494 | 11.494 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059171 | 0.059171 | 0.059171 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32298 | 0.32298 | 0.32298 | 0.0 | 2.71 Other | | 0.0201 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316418 ave 316418 max 316418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316418 Ave neighs/atom = 79.1045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.963916825311, Press = -0.807303798396454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14877.417 -14877.417 -15021.6 -15021.6 278.93187 278.93187 69183.728 69183.728 566.47483 566.47483 18000 -14881.053 -14881.053 -15022.27 -15022.27 273.19517 273.19517 69173.889 69173.889 697.1697 697.1697 Loop time of 11.8472 on 1 procs for 1000 steps with 4000 atoms Performance: 7.293 ns/day, 3.291 hours/ns, 84.408 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.435 | 11.435 | 11.435 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089313 | 0.089313 | 0.089313 | 0.0 | 0.75 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28293 | 0.28293 | 0.28293 | 0.0 | 2.39 Other | | 0.03987 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316586 ave 316586 max 316586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316586 Ave neighs/atom = 79.1465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.096207940485, Press = -2.89537679809518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14881.053 -14881.053 -15022.27 -15022.27 273.19517 273.19517 69173.889 69173.889 697.1697 697.1697 19000 -14880.41 -14880.41 -15020.941 -15020.941 271.8664 271.8664 69255.371 69255.371 -1416.8873 -1416.8873 Loop time of 9.51142 on 1 procs for 1000 steps with 4000 atoms Performance: 9.084 ns/day, 2.642 hours/ns, 105.137 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1388 | 9.1388 | 9.1388 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079722 | 0.079722 | 0.079722 | 0.0 | 0.84 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25274 | 0.25274 | 0.25274 | 0.0 | 2.66 Other | | 0.0401 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316450 ave 316450 max 316450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316450 Ave neighs/atom = 79.1125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.140283324632, Press = -1.25124649659981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14880.41 -14880.41 -15020.941 -15020.941 271.8664 271.8664 69255.371 69255.371 -1416.8873 -1416.8873 20000 -14881.425 -14881.425 -15020.902 -15020.902 269.8271 269.8271 69203.709 69203.709 49.897796 49.897796 Loop time of 9.45702 on 1 procs for 1000 steps with 4000 atoms Performance: 9.136 ns/day, 2.627 hours/ns, 105.742 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1576 | 9.1576 | 9.1576 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078678 | 0.078678 | 0.078678 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16083 | 0.16083 | 0.16083 | 0.0 | 1.70 Other | | 0.05988 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316276 ave 316276 max 316276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316276 Ave neighs/atom = 79.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.201494897213, Press = -0.605500668082762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14881.425 -14881.425 -15020.902 -15020.902 269.8271 269.8271 69203.709 69203.709 49.897796 49.897796 21000 -14879.818 -14879.818 -15017.384 -15017.384 266.13179 266.13179 69234.792 69234.792 4.4280998 4.4280998 Loop time of 9.91476 on 1 procs for 1000 steps with 4000 atoms Performance: 8.714 ns/day, 2.754 hours/ns, 100.860 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5127 | 9.5127 | 9.5127 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059143 | 0.059143 | 0.059143 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30276 | 0.30276 | 0.30276 | 0.0 | 3.05 Other | | 0.04011 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316486 ave 316486 max 316486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316486 Ave neighs/atom = 79.1215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.280363265634, Press = 1.85533357812145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14879.818 -14879.818 -15017.384 -15017.384 266.13179 266.13179 69234.792 69234.792 4.4280998 4.4280998 22000 -14884.211 -14884.211 -15022.824 -15022.824 268.15646 268.15646 69227.589 69227.589 -1072.9852 -1072.9852 Loop time of 10.5745 on 1 procs for 1000 steps with 4000 atoms Performance: 8.171 ns/day, 2.937 hours/ns, 94.567 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.172 | 10.172 | 10.172 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12006 | 0.12006 | 0.12006 | 0.0 | 1.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24251 | 0.24251 | 0.24251 | 0.0 | 2.29 Other | | 0.04017 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316570 ave 316570 max 316570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316570 Ave neighs/atom = 79.1425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.229458226628, Press = -1.89202564767017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14884.211 -14884.211 -15022.824 -15022.824 268.15646 268.15646 69227.589 69227.589 -1072.9852 -1072.9852 23000 -14878.656 -14878.656 -15021.566 -15021.566 276.4695 276.4695 69171.394 69171.394 782.59522 782.59522 Loop time of 12.391 on 1 procs for 1000 steps with 4000 atoms Performance: 6.973 ns/day, 3.442 hours/ns, 80.704 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.029 | 12.029 | 12.029 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039107 | 0.039107 | 0.039107 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28253 | 0.28253 | 0.28253 | 0.0 | 2.28 Other | | 0.04017 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316316 ave 316316 max 316316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316316 Ave neighs/atom = 79.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.192929396071, Press = -1.02449000255955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14878.656 -14878.656 -15021.566 -15021.566 276.4695 276.4695 69171.394 69171.394 782.59522 782.59522 24000 -14878.727 -14878.727 -15019.483 -15019.483 272.30281 272.30281 69242.793 69242.793 -669.1445 -669.1445 Loop time of 12.3147 on 1 procs for 1000 steps with 4000 atoms Performance: 7.016 ns/day, 3.421 hours/ns, 81.204 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.975 | 11.975 | 11.975 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038911 | 0.038911 | 0.038911 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28077 | 0.28077 | 0.28077 | 0.0 | 2.28 Other | | 0.0199 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316410 ave 316410 max 316410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316410 Ave neighs/atom = 79.1025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.123401105616, Press = -1.38323987006514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14878.727 -14878.727 -15019.483 -15019.483 272.30281 272.30281 69242.793 69242.793 -669.1445 -669.1445 25000 -14878.029 -14878.029 -15019.474 -15019.474 273.63542 273.63542 69216.857 69216.857 62.779754 62.779754 Loop time of 9.79221 on 1 procs for 1000 steps with 4000 atoms Performance: 8.823 ns/day, 2.720 hours/ns, 102.122 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5497 | 9.5497 | 9.5497 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039196 | 0.039196 | 0.039196 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18326 | 0.18326 | 0.18326 | 0.0 | 1.87 Other | | 0.02 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316302 ave 316302 max 316302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316302 Ave neighs/atom = 79.0755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.088489406345, Press = -2.24984026863478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14878.029 -14878.029 -15019.474 -15019.474 273.63542 273.63542 69216.857 69216.857 62.779754 62.779754 26000 -14879.275 -14879.275 -15021.324 -15021.324 274.80167 274.80167 69192.758 69192.758 153.62214 153.62214 Loop time of 10.7136 on 1 procs for 1000 steps with 4000 atoms Performance: 8.065 ns/day, 2.976 hours/ns, 93.339 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.352 | 10.352 | 10.352 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079493 | 0.079493 | 0.079493 | 0.0 | 0.74 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26188 | 0.26188 | 0.26188 | 0.0 | 2.44 Other | | 0.01987 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316470 ave 316470 max 316470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316470 Ave neighs/atom = 79.1175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.019285858385, Press = -1.08699627039743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14879.275 -14879.275 -15021.324 -15021.324 274.80167 274.80167 69192.758 69192.758 153.62214 153.62214 27000 -14882.198 -14882.198 -15020.678 -15020.678 267.89763 267.89763 69227.484 69227.484 -693.08014 -693.08014 Loop time of 10.8907 on 1 procs for 1000 steps with 4000 atoms Performance: 7.933 ns/day, 3.025 hours/ns, 91.822 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.586 | 10.586 | 10.586 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059786 | 0.059786 | 0.059786 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20475 | 0.20475 | 0.20475 | 0.0 | 1.88 Other | | 0.04029 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316518 ave 316518 max 316518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316518 Ave neighs/atom = 79.1295 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.02564336162, Press = -0.336515917583169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14882.198 -14882.198 -15020.678 -15020.678 267.89763 267.89763 69227.484 69227.484 -693.08014 -693.08014 28000 -14872.299 -14872.299 -15015.841 -15015.841 277.69225 277.69225 69297.758 69297.758 -1163.1835 -1163.1835 Loop time of 8.12215 on 1 procs for 1000 steps with 4000 atoms Performance: 10.638 ns/day, 2.256 hours/ns, 123.120 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8484 | 7.8484 | 7.8484 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039109 | 0.039109 | 0.039109 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21453 | 0.21453 | 0.21453 | 0.0 | 2.64 Other | | 0.02008 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316398 ave 316398 max 316398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316398 Ave neighs/atom = 79.0995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.089293205853, Press = -1.83278818495441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14872.299 -14872.299 -15015.841 -15015.841 277.69225 277.69225 69297.758 69297.758 -1163.1835 -1163.1835 29000 -14880.535 -14880.535 -15021.123 -15021.123 271.97725 271.97725 69207.713 69207.713 -64.561156 -64.561156 Loop time of 8.83745 on 1 procs for 1000 steps with 4000 atoms Performance: 9.777 ns/day, 2.455 hours/ns, 113.155 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5543 | 8.5543 | 8.5543 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042068 | 0.042068 | 0.042068 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22116 | 0.22116 | 0.22116 | 0.0 | 2.50 Other | | 0.01992 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316384 ave 316384 max 316384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316384 Ave neighs/atom = 79.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.114519372932, Press = -0.694820745168909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14880.535 -14880.535 -15021.123 -15021.123 271.97725 271.97725 69207.713 69207.713 -64.561156 -64.561156 30000 -14876.503 -14876.503 -15018.56 -15018.56 274.81925 274.81925 69212.678 69212.678 368.80884 368.80884 Loop time of 9.89151 on 1 procs for 1000 steps with 4000 atoms Performance: 8.735 ns/day, 2.748 hours/ns, 101.097 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5695 | 9.5695 | 9.5695 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099196 | 0.099196 | 0.099196 | 0.0 | 1.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20251 | 0.20251 | 0.20251 | 0.0 | 2.05 Other | | 0.02022 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316396 ave 316396 max 316396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316396 Ave neighs/atom = 79.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 69205.5404552889 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0