# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.559938663989308*${_u_distance} variable latticeconst_converted equal 5.559938663989308*1 lattice fcc ${latticeconst_converted} lattice fcc 5.55993866398931 Lattice spacing in x,y,z = 5.55994 5.55994 5.55994 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (55.5994 55.5994 55.5994) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000487804 secs variable mass_converted equal 40.078*${_u_mass} variable mass_converted equal 40.078*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ca mass 1 ${mass_converted} mass 1 40.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 171873.927712051 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 171873.927712051/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 171873.927712051/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 171873.927712051/(1*1*${_u_distance}) variable V0_metal equal 171873.927712051/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 171873.927712051*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 171873.927712051 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 18.8661 ghost atom cutoff = 18.8661 binsize = 9.43305, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 18.8661 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7263.1697 -7263.1697 -7425.0405 -7425.0405 313.15 313.15 171873.93 171873.93 1005.9525 1005.9525 1000 -7085.1851 -7085.1851 -7249.0467 -7249.0467 317.00129 317.00129 176176.19 176176.19 -388.01621 -388.01621 Loop time of 130.629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.661 ns/day, 36.286 hours/ns, 7.655 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 | 128.7 | 128.7 | 128.7 | 0.0 | 98.52 Neigh | 1.2156 | 1.2156 | 1.2156 | 0.0 | 0.93 Comm | 0.22075 | 0.22075 | 0.22075 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.42909 | 0.42909 | 0.42909 | 0.0 | 0.33 Other | | 0.06411 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54724e+06 ave 2.54724e+06 max 2.54724e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547242 Ave neighs/atom = 636.811 Neighbor list builds = 8 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7085.1851 -7085.1851 -7249.0467 -7249.0467 317.00129 317.00129 176176.19 176176.19 -388.01621 -388.01621 2000 -7105.8812 -7105.8812 -7262.3595 -7262.3595 302.71787 302.71787 175265.75 175265.75 178.19596 178.19596 Loop time of 121.681 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.800 hours/ns, 8.218 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.02 | 120.02 | 120.02 | 0.0 | 98.63 Neigh | 1.0231 | 1.0231 | 1.0231 | 0.0 | 0.84 Comm | 0.24906 | 0.24906 | 0.24906 | 0.0 | 0.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.3477 | 0.3477 | 0.3477 | 0.0 | 0.29 Other | | 0.04515 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55289e+06 ave 2.55289e+06 max 2.55289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552894 Ave neighs/atom = 638.223 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7105.8812 -7105.8812 -7262.3595 -7262.3595 302.71787 302.71787 175265.75 175265.75 178.19596 178.19596 3000 -7087.9151 -7087.9151 -7253.3567 -7253.3567 320.05805 320.05805 175807.95 175807.95 -114.34517 -114.34517 Loop time of 120.449 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.458 hours/ns, 8.302 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.69 | 118.69 | 118.69 | 0.0 | 98.54 Neigh | 1.2251 | 1.2251 | 1.2251 | 0.0 | 1.02 Comm | 0.18956 | 0.18956 | 0.18956 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.29919 | 0.29919 | 0.29919 | 0.0 | 0.25 Other | | 0.04369 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54804e+06 ave 2.54804e+06 max 2.54804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548036 Ave neighs/atom = 637.009 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7087.9151 -7087.9151 -7253.3567 -7253.3567 320.05805 320.05805 175807.95 175807.95 -114.34517 -114.34517 4000 -7100.2034 -7100.2034 -7261.5894 -7261.5894 312.21213 312.21213 175374.66 175374.66 123.59726 123.59726 Loop time of 118.362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.878 hours/ns, 8.449 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.73 | 116.73 | 116.73 | 0.0 | 98.62 Neigh | 1.069 | 1.069 | 1.069 | 0.0 | 0.90 Comm | 0.16961 | 0.16961 | 0.16961 | 0.0 | 0.14 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.35662 | 0.35662 | 0.35662 | 0.0 | 0.30 Other | | 0.03381 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55087e+06 ave 2.55087e+06 max 2.55087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550874 Ave neighs/atom = 637.718 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7100.2034 -7100.2034 -7261.5894 -7261.5894 312.21213 312.21213 175374.66 175374.66 123.59726 123.59726 5000 -7095.8253 -7095.8253 -7252.6893 -7252.6893 303.4642 303.4642 175760.36 175760.36 -127.03425 -127.03425 Loop time of 118.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.888 hours/ns, 8.446 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.4 | 116.4 | 116.4 | 0.0 | 98.32 Neigh | 1.2413 | 1.2413 | 1.2413 | 0.0 | 1.05 Comm | 0.2901 | 0.2901 | 0.2901 | 0.0 | 0.25 Output | 0.022261 | 0.022261 | 0.022261 | 0.0 | 0.02 Modify | 0.37687 | 0.37687 | 0.37687 | 0.0 | 0.32 Other | | 0.06391 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54985e+06 ave 2.54985e+06 max 2.54985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549854 Ave neighs/atom = 637.463 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.853504291433, Press = -89.2804567012794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7095.8253 -7095.8253 -7252.6893 -7252.6893 303.4642 303.4642 175760.36 175760.36 -127.03425 -127.03425 6000 -7094.8902 -7094.8902 -7257.261 -7257.261 314.11728 314.11728 175244.08 175244.08 317.73952 317.73952 Loop time of 118.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.778 hours/ns, 8.475 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.3 | 116.3 | 116.3 | 0.0 | 98.56 Neigh | 1.1283 | 1.1283 | 1.1283 | 0.0 | 0.96 Comm | 0.16967 | 0.16967 | 0.16967 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34089 | 0.34089 | 0.34089 | 0.0 | 0.29 Other | | 0.06371 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5478e+06 ave 2.5478e+06 max 2.5478e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547802 Ave neighs/atom = 636.951 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.920644775557, Press = -4.1518498042074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7094.8902 -7094.8902 -7257.261 -7257.261 314.11728 314.11728 175244.08 175244.08 317.73952 317.73952 7000 -7094.7684 -7094.7684 -7255.0547 -7255.0547 310.08465 310.08465 176047.06 176047.06 -394.88368 -394.88368 Loop time of 127.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.464 hours/ns, 7.833 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.57 | 125.57 | 125.57 | 0.0 | 98.36 Neigh | 1.4728 | 1.4728 | 1.4728 | 0.0 | 1.15 Comm | 0.2097 | 0.2097 | 0.2097 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37207 | 0.37207 | 0.37207 | 0.0 | 0.29 Other | | 0.04381 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54366e+06 ave 2.54366e+06 max 2.54366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2543656 Ave neighs/atom = 635.914 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.11291278764, Press = -8.01896842687059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7094.7684 -7094.7684 -7255.0547 -7255.0547 310.08465 310.08465 176047.06 176047.06 -394.88368 -394.88368 8000 -7089.2537 -7089.2537 -7255.1746 -7255.1746 320.98524 320.98524 175380.86 175380.86 244.64717 244.64717 Loop time of 137.452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.181 hours/ns, 7.275 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.2 | 135.2 | 135.2 | 0.0 | 98.36 Neigh | 1.6125 | 1.6125 | 1.6125 | 0.0 | 1.17 Comm | 0.23955 | 0.23955 | 0.23955 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38087 | 0.38087 | 0.38087 | 0.0 | 0.28 Other | | 0.02357 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55097e+06 ave 2.55097e+06 max 2.55097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550968 Ave neighs/atom = 637.742 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.742521155921, Press = 0.561773094875968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7089.2537 -7089.2537 -7255.1746 -7255.1746 320.98524 320.98524 175380.86 175380.86 244.64717 244.64717 9000 -7096.26 -7096.26 -7255.695 -7255.695 308.43789 308.43789 175728.4 175728.4 -124.20113 -124.20113 Loop time of 138.155 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.376 hours/ns, 7.238 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.95 | 135.95 | 135.95 | 0.0 | 98.40 Neigh | 1.5231 | 1.5231 | 1.5231 | 0.0 | 1.10 Comm | 0.23933 | 0.23933 | 0.23933 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40069 | 0.40069 | 0.40069 | 0.0 | 0.29 Other | | 0.04365 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55039e+06 ave 2.55039e+06 max 2.55039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550392 Ave neighs/atom = 637.598 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.514598585342, Press = -3.23450391110527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7096.26 -7096.26 -7255.695 -7255.695 308.43789 308.43789 175728.4 175728.4 -124.20113 -124.20113 10000 -7097.2984 -7097.2984 -7258.1576 -7258.1576 311.19308 311.19308 175490.83 175490.83 62.966585 62.966585 Loop time of 135.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.755 hours/ns, 7.357 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.81 | 133.81 | 133.81 | 0.0 | 98.45 Neigh | 1.3855 | 1.3855 | 1.3855 | 0.0 | 1.02 Comm | 0.23966 | 0.23966 | 0.23966 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42237 | 0.42237 | 0.42237 | 0.0 | 0.31 Other | | 0.06397 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5508e+06 ave 2.5508e+06 max 2.5508e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550798 Ave neighs/atom = 637.699 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.516996008285, Press = -0.732499993665188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7097.2984 -7097.2984 -7258.1576 -7258.1576 311.19308 311.19308 175490.83 175490.83 62.966585 62.966585 11000 -7096.3124 -7096.3124 -7257.0502 -7257.0502 310.95815 310.95815 175657.21 175657.21 -65.647461 -65.647461 Loop time of 129.856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.071 hours/ns, 7.701 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.97 | 127.97 | 127.97 | 0.0 | 98.54 Neigh | 1.3837 | 1.3837 | 1.3837 | 0.0 | 1.07 Comm | 0.16849 | 0.16849 | 0.16849 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31392 | 0.31392 | 0.31392 | 0.0 | 0.24 Other | | 0.02356 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54791e+06 ave 2.54791e+06 max 2.54791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547910 Ave neighs/atom = 636.977 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.162949169831, Press = -2.51106351324093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7096.3124 -7096.3124 -7257.0502 -7257.0502 310.95815 310.95815 175657.21 175657.21 -65.647461 -65.647461 12000 -7096.0918 -7096.0918 -7257.1607 -7257.1607 311.59881 311.59881 175519.65 175519.65 57.803852 57.803852 Loop time of 112.199 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.167 hours/ns, 8.913 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.46 | 110.46 | 110.46 | 0.0 | 98.45 Neigh | 1.2531 | 1.2531 | 1.2531 | 0.0 | 1.12 Comm | 0.1494 | 0.1494 | 0.1494 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29121 | 0.29121 | 0.29121 | 0.0 | 0.26 Other | | 0.04375 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55499e+06 ave 2.55499e+06 max 2.55499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554992 Ave neighs/atom = 638.748 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.027207923008, Press = 1.49398816594265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7096.0918 -7096.0918 -7257.1607 -7257.1607 311.59881 311.59881 175519.65 175519.65 57.803852 57.803852 13000 -7093.6719 -7093.6719 -7255.8591 -7255.8591 313.76204 313.76204 175625.56 175625.56 -18.882662 -18.882662 Loop time of 122.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.705 ns/day, 34.035 hours/ns, 8.161 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.52 | 120.52 | 120.52 | 0.0 | 98.36 Neigh | 1.4578 | 1.4578 | 1.4578 | 0.0 | 1.19 Comm | 0.20974 | 0.20974 | 0.20974 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32047 | 0.32047 | 0.32047 | 0.0 | 0.26 Other | | 0.02357 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54617e+06 ave 2.54617e+06 max 2.54617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546168 Ave neighs/atom = 636.542 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.971873448303, Press = -3.27166144608605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7093.6719 -7093.6719 -7255.8591 -7255.8591 313.76204 313.76204 175625.56 175625.56 -18.882662 -18.882662 14000 -7097.8783 -7097.8783 -7257.2201 -7257.2201 308.25748 308.25748 175618.04 175618.04 -43.879663 -43.879663 Loop time of 128.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.654 hours/ns, 7.791 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.3 | 126.3 | 126.3 | 0.0 | 98.40 Neigh | 1.4693 | 1.4693 | 1.4693 | 0.0 | 1.14 Comm | 0.22864 | 0.22864 | 0.22864 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30968 | 0.30968 | 0.30968 | 0.0 | 0.24 Other | | 0.04363 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55385e+06 ave 2.55385e+06 max 2.55385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553848 Ave neighs/atom = 638.462 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.845103097465, Press = 0.4532097545962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7097.8783 -7097.8783 -7257.2201 -7257.2201 308.25748 308.25748 175618.04 175618.04 -43.879663 -43.879663 15000 -7096.6587 -7096.6587 -7257.2828 -7257.2828 310.73827 310.73827 175507.23 175507.23 64.296992 64.296992 Loop time of 124.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.692 ns/day, 34.674 hours/ns, 8.011 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.64 | 122.64 | 122.64 | 0.0 | 98.25 Neigh | 1.565 | 1.565 | 1.565 | 0.0 | 1.25 Comm | 0.23828 | 0.23828 | 0.23828 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31992 | 0.31992 | 0.31992 | 0.0 | 0.26 Other | | 0.06328 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55084e+06 ave 2.55084e+06 max 2.55084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550836 Ave neighs/atom = 637.709 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.664298036493, Press = -1.43774227795611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7096.6587 -7096.6587 -7257.2828 -7257.2828 310.73827 310.73827 175507.23 175507.23 64.296992 64.296992 16000 -7093.4843 -7093.4843 -7256.2722 -7256.2722 314.92417 314.92417 175695.11 175695.11 -81.501735 -81.501735 Loop time of 135.286 on 1 procs for 1000 steps with 4000 atoms Performance: 0.639 ns/day, 37.580 hours/ns, 7.392 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.16 | 133.16 | 133.16 | 0.0 | 98.43 Neigh | 1.4943 | 1.4943 | 1.4943 | 0.0 | 1.10 Comm | 0.18998 | 0.18998 | 0.18998 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38129 | 0.38129 | 0.38129 | 0.0 | 0.28 Other | | 0.06343 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54929e+06 ave 2.54929e+06 max 2.54929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549286 Ave neighs/atom = 637.322 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.816510573353, Press = -0.0609053642050885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7093.4843 -7093.4843 -7256.2722 -7256.2722 314.92417 314.92417 175695.11 175695.11 -81.501735 -81.501735 17000 -7096.2773 -7096.2773 -7256.0547 -7256.0547 309.1001 309.1001 175264 175264 296.64958 296.64958 Loop time of 148.687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.581 ns/day, 41.302 hours/ns, 6.726 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.28 | 146.28 | 146.28 | 0.0 | 98.38 Neigh | 1.6631 | 1.6631 | 1.6631 | 0.0 | 1.12 Comm | 0.29018 | 0.29018 | 0.29018 | 0.0 | 0.20 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.37185 | 0.37185 | 0.37185 | 0.0 | 0.25 Other | | 0.08355 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55394e+06 ave 2.55394e+06 max 2.55394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553940 Ave neighs/atom = 638.485 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.851133424944, Press = -1.42114500651526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7096.2773 -7096.2773 -7256.0547 -7256.0547 309.1001 309.1001 175264 175264 296.64958 296.64958 18000 -7098.7902 -7098.7902 -7260.2881 -7260.2881 312.42878 312.42878 176074.16 176074.16 -495.99283 -495.99283 Loop time of 152.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.567 ns/day, 42.322 hours/ns, 6.563 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.18 | 150.18 | 150.18 | 0.0 | 98.57 Neigh | 1.631 | 1.631 | 1.631 | 0.0 | 1.07 Comm | 0.12894 | 0.12894 | 0.12894 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33711 | 0.33711 | 0.33711 | 0.0 | 0.22 Other | | 0.08367 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55647e+06 ave 2.55647e+06 max 2.55647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2556466 Ave neighs/atom = 639.116 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.89072491697, Press = 0.570635107527207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7098.7902 -7098.7902 -7260.2881 -7260.2881 312.42878 312.42878 176074.16 176074.16 -495.99283 -495.99283 19000 -7097.3337 -7097.3337 -7257.9414 -7257.9414 310.70646 310.70646 175296.41 175296.41 237.99851 237.99851 Loop time of 144.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.600 ns/day, 40.007 hours/ns, 6.943 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.61 | 141.61 | 141.61 | 0.0 | 98.33 Neigh | 1.6381 | 1.6381 | 1.6381 | 0.0 | 1.14 Comm | 0.20995 | 0.20995 | 0.20995 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50183 | 0.50183 | 0.50183 | 0.0 | 0.35 Other | | 0.06041 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55216e+06 ave 2.55216e+06 max 2.55216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552164 Ave neighs/atom = 638.041 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.913914390641, Press = -0.829532837284825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7097.3337 -7097.3337 -7257.9414 -7257.9414 310.70646 310.70646 175296.41 175296.41 237.99851 237.99851 20000 -7093.0469 -7093.0469 -7256.3637 -7256.3637 315.94743 315.94743 175811.3 175811.3 -185.58106 -185.58106 Loop time of 132.623 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.840 hours/ns, 7.540 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.56 | 130.56 | 130.56 | 0.0 | 98.44 Neigh | 1.398 | 1.398 | 1.398 | 0.0 | 1.05 Comm | 0.17965 | 0.17965 | 0.17965 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40627 | 0.40627 | 0.40627 | 0.0 | 0.31 Other | | 0.08403 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54817e+06 ave 2.54817e+06 max 2.54817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548168 Ave neighs/atom = 637.042 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.929941845077, Press = -0.384613658329369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7093.0469 -7093.0469 -7256.3637 -7256.3637 315.94743 315.94743 175811.3 175811.3 -185.58106 -185.58106 21000 -7098.6503 -7098.6503 -7258.8646 -7258.8646 309.94545 309.94545 175348.45 175348.45 180.4146 180.4146 Loop time of 119.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.137 hours/ns, 8.383 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.6 | 117.6 | 117.6 | 0.0 | 98.58 Neigh | 1.2589 | 1.2589 | 1.2589 | 0.0 | 1.06 Comm | 0.12942 | 0.12942 | 0.12942 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24117 | 0.24117 | 0.24117 | 0.0 | 0.20 Other | | 0.0639 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55324e+06 ave 2.55324e+06 max 2.55324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553240 Ave neighs/atom = 638.31 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.86149981317, Press = -0.318692522009302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7098.6503 -7098.6503 -7258.8646 -7258.8646 309.94545 309.94545 175348.45 175348.45 180.4146 180.4146 22000 -7092.3311 -7092.3311 -7255.7655 -7255.7655 316.17497 316.17497 175902.8 175902.8 -264.5176 -264.5176 Loop time of 105.437 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.288 hours/ns, 9.484 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.59 | 103.59 | 103.59 | 0.0 | 98.25 Neigh | 1.3071 | 1.3071 | 1.3071 | 0.0 | 1.24 Comm | 0.13078 | 0.13078 | 0.13078 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36308 | 0.36308 | 0.36308 | 0.0 | 0.34 Other | | 0.04395 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54717e+06 ave 2.54717e+06 max 2.54717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547172 Ave neighs/atom = 636.793 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.948756327149, Press = -0.516542345278877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7092.3311 -7092.3311 -7255.7655 -7255.7655 316.17497 316.17497 175902.8 175902.8 -264.5176 -264.5176 23000 -7097.1287 -7097.1287 -7259.0692 -7259.0692 313.28493 313.28493 175103.44 175103.44 411.98925 411.98925 Loop time of 127.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.479 hours/ns, 7.829 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.88 | 125.88 | 125.88 | 0.0 | 98.56 Neigh | 1.3097 | 1.3097 | 1.3097 | 0.0 | 1.03 Comm | 0.16727 | 0.16727 | 0.16727 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28194 | 0.28194 | 0.28194 | 0.0 | 0.22 Other | | 0.08377 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55217e+06 ave 2.55217e+06 max 2.55217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552166 Ave neighs/atom = 638.042 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.923382840753, Press = 0.18750977161694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7097.1287 -7097.1287 -7259.0692 -7259.0692 313.28493 313.28493 175103.44 175103.44 411.98925 411.98925 24000 -7097.0572 -7097.0572 -7257.0145 -7257.0145 309.44816 309.44816 175848.74 175848.74 -252.92551 -252.92551 Loop time of 131.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.589 hours/ns, 7.592 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.75 | 129.75 | 129.75 | 0.0 | 98.51 Neigh | 1.2551 | 1.2551 | 1.2551 | 0.0 | 0.95 Comm | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51563 | 0.51563 | 0.51563 | 0.0 | 0.39 Other | | 0.04372 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54564e+06 ave 2.54564e+06 max 2.54564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2545636 Ave neighs/atom = 636.409 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.928542617454, Press = -0.867867283623089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7097.0572 -7097.0572 -7257.0145 -7257.0145 309.44816 309.44816 175848.74 175848.74 -252.92551 -252.92551 25000 -7096.9928 -7096.9928 -7258.8646 -7258.8646 313.15198 313.15198 175397.25 175397.25 147.15266 147.15266 Loop time of 127.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.509 hours/ns, 7.823 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.8 | 125.8 | 125.8 | 0.0 | 98.41 Neigh | 1.5351 | 1.5351 | 1.5351 | 0.0 | 1.20 Comm | 0.15128 | 0.15128 | 0.15128 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26238 | 0.26238 | 0.26238 | 0.0 | 0.21 Other | | 0.08367 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55404e+06 ave 2.55404e+06 max 2.55404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554036 Ave neighs/atom = 638.509 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.907725579874, Press = 0.108515054462165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7096.9928 -7096.9928 -7258.8646 -7258.8646 313.15198 313.15198 175397.25 175397.25 147.15266 147.15266 26000 -7095.5602 -7095.5602 -7256.4541 -7256.4541 311.26001 311.26001 175673.63 175673.63 -70.853067 -70.853067 Loop time of 111.164 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.879 hours/ns, 8.996 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.62 | 109.62 | 109.62 | 0.0 | 98.61 Neigh | 1.0224 | 1.0224 | 1.0224 | 0.0 | 0.92 Comm | 0.15071 | 0.15071 | 0.15071 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3228 | 0.3228 | 0.3228 | 0.0 | 0.29 Other | | 0.04399 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54752e+06 ave 2.54752e+06 max 2.54752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547516 Ave neighs/atom = 636.879 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.911635362501, Press = -0.705287943169501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7095.5602 -7095.5602 -7256.4541 -7256.4541 311.26001 311.26001 175673.63 175673.63 -70.853067 -70.853067 27000 -7096.4143 -7096.4143 -7258.7145 -7258.7145 313.9807 313.9807 175566.79 175566.79 2.6642797 2.6642797 Loop time of 99.7901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.719 hours/ns, 10.021 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.125 | 98.125 | 98.125 | 0.0 | 98.33 Neigh | 1.1266 | 1.1266 | 1.1266 | 0.0 | 1.13 Comm | 0.17135 | 0.17135 | 0.17135 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34331 | 0.34331 | 0.34331 | 0.0 | 0.34 Other | | 0.02415 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55123e+06 ave 2.55123e+06 max 2.55123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551232 Ave neighs/atom = 637.808 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.945076580422, Press = 0.00688736409443569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7096.4143 -7096.4143 -7258.7145 -7258.7145 313.9807 313.9807 175566.79 175566.79 2.6642797 2.6642797 28000 -7092.5033 -7092.5033 -7256.8188 -7256.8188 317.87949 317.87949 175591.11 175591.11 18.573648 18.573648 Loop time of 79.1828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.995 hours/ns, 12.629 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.103 | 78.103 | 78.103 | 0.0 | 98.64 Neigh | 0.76525 | 0.76525 | 0.76525 | 0.0 | 0.97 Comm | 0.089311 | 0.089311 | 0.089311 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20094 | 0.20094 | 0.20094 | 0.0 | 0.25 Other | | 0.02431 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54919e+06 ave 2.54919e+06 max 2.54919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549186 Ave neighs/atom = 637.297 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.947070973347, Press = -0.39052115982459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7092.5033 -7092.5033 -7256.8188 -7256.8188 317.87949 317.87949 175591.11 175591.11 18.573648 18.573648 29000 -7095.1154 -7095.1154 -7260.5477 -7260.5477 320.03999 320.03999 175611.42 175611.42 -44.114927 -44.114927 Loop time of 88.4622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.573 hours/ns, 11.304 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.05 | 87.05 | 87.05 | 0.0 | 98.40 Neigh | 0.9206 | 0.9206 | 0.9206 | 0.0 | 1.04 Comm | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.29611 | 0.29611 | 0.29611 | 0.0 | 0.33 Other | | 0.04393 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55038e+06 ave 2.55038e+06 max 2.55038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550378 Ave neighs/atom = 637.595 Neighbor list builds = 8 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 175579.286675277 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0