# 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 ${latticeconst_converted} lattice fcc 5.55993866398931 Lattice spacing in x,y,z = 5.55994 5.55994 5.55994 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (55.5994 55.5994 55.5994) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000347137 secs variable mass_converted equal 40.078*${_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_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 122.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 33.979 hours/ns, 8.175 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.53 | 120.53 | 120.53 | 0.0 | 98.53 Neigh | 1.2529 | 1.2529 | 1.2529 | 0.0 | 1.02 Comm | 0.19235 | 0.19235 | 0.19235 | 0.0 | 0.16 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.28705 | 0.28705 | 0.28705 | 0.0 | 0.23 Other | | 0.06322 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7085.1851 -7085.1851 -7249.0467 -7249.0467 317.00129 317.00129 176176.19 176176.19 -388.01621 -388.01621 2000 -7105.8812 -7105.8812 -7262.3595 -7262.3595 302.71787 302.71787 175265.75 175265.75 178.19596 178.19596 Loop time of 124.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.652 hours/ns, 8.016 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.89 | 122.89 | 122.89 | 0.0 | 98.51 Neigh | 1.2473 | 1.2473 | 1.2473 | 0.0 | 1.00 Comm | 0.24586 | 0.24586 | 0.24586 | 0.0 | 0.20 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.32713 | 0.32713 | 0.32713 | 0.0 | 0.26 Other | | 0.03883 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55289e+06 ave 2.55289e+06 max 2.55289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552894 Ave neighs/atom = 638.223 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7105.8812 -7105.8812 -7262.3595 -7262.3595 302.71787 302.71787 175265.75 175265.75 178.19596 178.19596 3000 -7087.9151 -7087.9151 -7253.3567 -7253.3567 320.05805 320.05805 175807.95 175807.95 -114.34517 -114.34517 Loop time of 146.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.559 hours/ns, 6.849 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.77 | 143.77 | 143.77 | 0.0 | 98.47 Neigh | 1.5313 | 1.5313 | 1.5313 | 0.0 | 1.05 Comm | 0.22799 | 0.22799 | 0.22799 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37347 | 0.37347 | 0.37347 | 0.0 | 0.26 Other | | 0.1035 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54804e+06 ave 2.54804e+06 max 2.54804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548036 Ave neighs/atom = 637.009 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7087.9151 -7087.9151 -7253.3567 -7253.3567 320.05805 320.05805 175807.95 175807.95 -114.34517 -114.34517 4000 -7100.2034 -7100.2034 -7261.5894 -7261.5894 312.21213 312.21213 175374.66 175374.66 123.59726 123.59726 Loop time of 138.804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.622 ns/day, 38.557 hours/ns, 7.204 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.8 | 136.8 | 136.8 | 0.0 | 98.56 Neigh | 1.3155 | 1.3155 | 1.3155 | 0.0 | 0.95 Comm | 0.25789 | 0.25789 | 0.25789 | 0.0 | 0.19 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.35352 | 0.35352 | 0.35352 | 0.0 | 0.25 Other | | 0.07354 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55087e+06 ave 2.55087e+06 max 2.55087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550874 Ave neighs/atom = 637.718 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7100.2034 -7100.2034 -7261.5894 -7261.5894 312.21213 312.21213 175374.66 175374.66 123.59726 123.59726 5000 -7095.8253 -7095.8253 -7252.6893 -7252.6893 303.4642 303.4642 175760.36 175760.36 -127.03425 -127.03425 Loop time of 136.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.634 ns/day, 37.847 hours/ns, 7.340 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.24 | 134.24 | 134.24 | 0.0 | 98.53 Neigh | 1.2861 | 1.2861 | 1.2861 | 0.0 | 0.94 Comm | 0.23971 | 0.23971 | 0.23971 | 0.0 | 0.18 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.4349 | 0.4349 | 0.4349 | 0.0 | 0.32 Other | | 0.04337 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54985e+06 ave 2.54985e+06 max 2.54985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549854 Ave neighs/atom = 637.463 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.853504291433, Press = -89.2804567012794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7095.8253 -7095.8253 -7252.6893 -7252.6893 303.4642 303.4642 175760.36 175760.36 -127.03425 -127.03425 6000 -7094.8902 -7094.8902 -7257.261 -7257.261 314.11728 314.11728 175244.08 175244.08 317.73952 317.73952 Loop time of 134.299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.643 ns/day, 37.305 hours/ns, 7.446 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.36 | 132.36 | 132.36 | 0.0 | 98.56 Neigh | 1.4057 | 1.4057 | 1.4057 | 0.0 | 1.05 Comm | 0.14693 | 0.14693 | 0.14693 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30176 | 0.30176 | 0.30176 | 0.0 | 0.22 Other | | 0.08048 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5478e+06 ave 2.5478e+06 max 2.5478e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547802 Ave neighs/atom = 636.951 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.920644775557, Press = -4.1518498042074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7094.8902 -7094.8902 -7257.261 -7257.261 314.11728 314.11728 175244.08 175244.08 317.73952 317.73952 7000 -7094.7684 -7094.7684 -7255.0547 -7255.0547 310.08465 310.08465 176047.06 176047.06 -394.88368 -394.88368 Loop time of 138.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.623 ns/day, 38.548 hours/ns, 7.206 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.39 | 136.39 | 136.39 | 0.0 | 98.28 Neigh | 1.5614 | 1.5614 | 1.5614 | 0.0 | 1.13 Comm | 0.33732 | 0.33732 | 0.33732 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.37831 | 0.37831 | 0.37831 | 0.0 | 0.27 Other | | 0.1031 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54366e+06 ave 2.54366e+06 max 2.54366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2543656 Ave neighs/atom = 635.914 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.11291278764, Press = -8.01896842687059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7094.7684 -7094.7684 -7255.0547 -7255.0547 310.08465 310.08465 176047.06 176047.06 -394.88368 -394.88368 8000 -7089.2537 -7089.2537 -7255.1746 -7255.1746 320.98524 320.98524 175380.86 175380.86 244.64717 244.64717 Loop time of 130.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.662 ns/day, 36.233 hours/ns, 7.666 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.15 | 128.15 | 128.15 | 0.0 | 98.24 Neigh | 1.6486 | 1.6486 | 1.6486 | 0.0 | 1.26 Comm | 0.27723 | 0.27723 | 0.27723 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26822 | 0.26822 | 0.26822 | 0.0 | 0.21 Other | | 0.09534 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55097e+06 ave 2.55097e+06 max 2.55097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550968 Ave neighs/atom = 637.742 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.742521155921, Press = 0.561773094875968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7089.2537 -7089.2537 -7255.1746 -7255.1746 320.98524 320.98524 175380.86 175380.86 244.64717 244.64717 9000 -7096.26 -7096.26 -7255.695 -7255.695 308.43789 308.43789 175728.4 175728.4 -124.20113 -124.20113 Loop time of 130.405 on 1 procs for 1000 steps with 4000 atoms Performance: 0.663 ns/day, 36.224 hours/ns, 7.668 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.79 | 128.79 | 128.79 | 0.0 | 98.76 Neigh | 1.1783 | 1.1783 | 1.1783 | 0.0 | 0.90 Comm | 0.14676 | 0.14676 | 0.14676 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23846 | 0.23846 | 0.23846 | 0.0 | 0.18 Other | | 0.05336 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55039e+06 ave 2.55039e+06 max 2.55039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550392 Ave neighs/atom = 637.598 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.514598585342, Press = -3.23450391110527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7096.26 -7096.26 -7255.695 -7255.695 308.43789 308.43789 175728.4 175728.4 -124.20113 -124.20113 10000 -7097.2984 -7097.2984 -7258.1576 -7258.1576 311.19308 311.19308 175490.83 175490.83 62.966585 62.966585 Loop time of 132.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.800 hours/ns, 7.548 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.57 | 130.57 | 130.57 | 0.0 | 98.56 Neigh | 1.4087 | 1.4087 | 1.4087 | 0.0 | 1.06 Comm | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30839 | 0.30839 | 0.30839 | 0.0 | 0.23 Other | | 0.0431 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5508e+06 ave 2.5508e+06 max 2.5508e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550798 Ave neighs/atom = 637.699 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.516996008285, Press = -0.732499993665188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7097.2984 -7097.2984 -7258.1576 -7258.1576 311.19308 311.19308 175490.83 175490.83 62.966585 62.966585 11000 -7096.3124 -7096.3124 -7257.0502 -7257.0502 310.95815 310.95815 175657.21 175657.21 -65.647461 -65.647461 Loop time of 129.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.888 hours/ns, 7.740 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.29 | 127.29 | 127.29 | 0.0 | 98.52 Neigh | 1.2384 | 1.2384 | 1.2384 | 0.0 | 0.96 Comm | 0.14636 | 0.14636 | 0.14636 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.49863 | 0.49863 | 0.49863 | 0.0 | 0.39 Other | | 0.02324 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54791e+06 ave 2.54791e+06 max 2.54791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547910 Ave neighs/atom = 636.977 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.162949169831, Press = -2.51106351324093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7096.3124 -7096.3124 -7257.0502 -7257.0502 310.95815 310.95815 175657.21 175657.21 -65.647461 -65.647461 12000 -7096.0918 -7096.0918 -7257.1607 -7257.1607 311.59881 311.59881 175519.65 175519.65 57.803852 57.803852 Loop time of 129.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.863 hours/ns, 7.745 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.88 | 126.88 | 126.88 | 0.0 | 98.27 Neigh | 1.452 | 1.452 | 1.452 | 0.0 | 1.12 Comm | 0.20623 | 0.20623 | 0.20623 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46926 | 0.46926 | 0.46926 | 0.0 | 0.36 Other | | 0.1034 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55499e+06 ave 2.55499e+06 max 2.55499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554992 Ave neighs/atom = 638.748 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.027207923008, Press = 1.49398816594265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7096.0918 -7096.0918 -7257.1607 -7257.1607 311.59881 311.59881 175519.65 175519.65 57.803852 57.803852 13000 -7093.6719 -7093.6719 -7255.8591 -7255.8591 313.76204 313.76204 175625.56 175625.56 -18.882662 -18.882662 Loop time of 114.772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.881 hours/ns, 8.713 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.01 | 113.01 | 113.01 | 0.0 | 98.46 Neigh | 1.2747 | 1.2747 | 1.2747 | 0.0 | 1.11 Comm | 0.15728 | 0.15728 | 0.15728 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30854 | 0.30854 | 0.30854 | 0.0 | 0.27 Other | | 0.02322 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54617e+06 ave 2.54617e+06 max 2.54617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546168 Ave neighs/atom = 636.542 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.971873448303, Press = -3.27166144608605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7093.6719 -7093.6719 -7255.8591 -7255.8591 313.76204 313.76204 175625.56 175625.56 -18.882662 -18.882662 14000 -7097.8783 -7097.8783 -7257.2201 -7257.2201 308.25748 308.25748 175618.04 175618.04 -43.879663 -43.879663 Loop time of 107.144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.762 hours/ns, 9.333 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.47 | 105.47 | 105.47 | 0.0 | 98.43 Neigh | 1.1295 | 1.1295 | 1.1295 | 0.0 | 1.05 Comm | 0.10671 | 0.10671 | 0.10671 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41858 | 0.41858 | 0.41858 | 0.0 | 0.39 Other | | 0.02308 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55385e+06 ave 2.55385e+06 max 2.55385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553848 Ave neighs/atom = 638.462 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.845103097465, Press = 0.4532097545962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7097.8783 -7097.8783 -7257.2201 -7257.2201 308.25748 308.25748 175618.04 175618.04 -43.879663 -43.879663 15000 -7096.6587 -7096.6587 -7257.2828 -7257.2828 310.73827 310.73827 175507.23 175507.23 64.296992 64.296992 Loop time of 105.104 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.196 hours/ns, 9.514 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.43 | 103.43 | 103.43 | 0.0 | 98.40 Neigh | 1.1689 | 1.1689 | 1.1689 | 0.0 | 1.11 Comm | 0.16661 | 0.16661 | 0.16661 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31892 | 0.31892 | 0.31892 | 0.0 | 0.30 Other | | 0.02336 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55084e+06 ave 2.55084e+06 max 2.55084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550836 Ave neighs/atom = 637.709 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.664298036493, Press = -1.43774227795611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7096.6587 -7096.6587 -7257.2828 -7257.2828 310.73827 310.73827 175507.23 175507.23 64.296992 64.296992 16000 -7093.4843 -7093.4843 -7256.2722 -7256.2722 314.92417 314.92417 175695.11 175695.11 -81.501735 -81.501735 Loop time of 88.218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.505 hours/ns, 11.336 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.99 | 86.99 | 86.99 | 0.0 | 98.61 Neigh | 0.81646 | 0.81646 | 0.81646 | 0.0 | 0.93 Comm | 0.14687 | 0.14687 | 0.14687 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22144 | 0.22144 | 0.22144 | 0.0 | 0.25 Other | | 0.0433 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54929e+06 ave 2.54929e+06 max 2.54929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549286 Ave neighs/atom = 637.322 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.816510573353, Press = -0.0609053642050885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7093.4843 -7093.4843 -7256.2722 -7256.2722 314.92417 314.92417 175695.11 175695.11 -81.501735 -81.501735 17000 -7096.2773 -7096.2773 -7256.0547 -7256.0547 309.1001 309.1001 175264 175264 296.64958 296.64958 Loop time of 80.071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.242 hours/ns, 12.489 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.726 | 78.726 | 78.726 | 0.0 | 98.32 Neigh | 0.99464 | 0.99464 | 0.99464 | 0.0 | 1.24 Comm | 0.11651 | 0.11651 | 0.11651 | 0.0 | 0.15 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.21053 | 0.21053 | 0.21053 | 0.0 | 0.26 Other | | 0.02326 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55394e+06 ave 2.55394e+06 max 2.55394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553940 Ave neighs/atom = 638.485 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.851133424944, Press = -1.42114500651526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7096.2773 -7096.2773 -7256.0547 -7256.0547 309.1001 309.1001 175264 175264 296.64958 296.64958 18000 -7098.7902 -7098.7902 -7260.2881 -7260.2881 312.42878 312.42878 176074.16 176074.16 -495.99283 -495.99283 Loop time of 82.8407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.011 hours/ns, 12.071 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.474 | 81.474 | 81.474 | 0.0 | 98.35 Neigh | 0.85937 | 0.85937 | 0.85937 | 0.0 | 1.04 Comm | 0.14649 | 0.14649 | 0.14649 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33781 | 0.33781 | 0.33781 | 0.0 | 0.41 Other | | 0.02307 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55647e+06 ave 2.55647e+06 max 2.55647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2556466 Ave neighs/atom = 639.116 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.89072491697, Press = 0.570635107527207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7098.7902 -7098.7902 -7260.2881 -7260.2881 312.42878 312.42878 176074.16 176074.16 -495.99283 -495.99283 19000 -7097.3337 -7097.3337 -7257.9414 -7257.9414 310.70646 310.70646 175296.41 175296.41 237.99851 237.99851 Loop time of 75.3887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.941 hours/ns, 13.265 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.413 | 74.413 | 74.413 | 0.0 | 98.71 Neigh | 0.6881 | 0.6881 | 0.6881 | 0.0 | 0.91 Comm | 0.086186 | 0.086186 | 0.086186 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17794 | 0.17794 | 0.17794 | 0.0 | 0.24 Other | | 0.02299 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55216e+06 ave 2.55216e+06 max 2.55216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552164 Ave neighs/atom = 638.041 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.913914390641, Press = -0.829532837284825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7097.3337 -7097.3337 -7257.9414 -7257.9414 310.70646 310.70646 175296.41 175296.41 237.99851 237.99851 20000 -7093.0469 -7093.0469 -7256.3637 -7256.3637 315.94743 315.94743 175811.3 175811.3 -185.58106 -185.58106 Loop time of 66.3962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.443 hours/ns, 15.061 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.461 | 65.461 | 65.461 | 0.0 | 98.59 Neigh | 0.60604 | 0.60604 | 0.60604 | 0.0 | 0.91 Comm | 0.12671 | 0.12671 | 0.12671 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1793 | 0.1793 | 0.1793 | 0.0 | 0.27 Other | | 0.02313 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54817e+06 ave 2.54817e+06 max 2.54817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548168 Ave neighs/atom = 637.042 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.929941845077, Press = -0.384613658329369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7093.0469 -7093.0469 -7256.3637 -7256.3637 315.94743 315.94743 175811.3 175811.3 -185.58106 -185.58106 21000 -7098.6503 -7098.6503 -7258.8646 -7258.8646 309.94545 309.94545 175348.45 175348.45 180.4146 180.4146 Loop time of 64.6513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.959 hours/ns, 15.468 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.73 | 63.73 | 63.73 | 0.0 | 98.57 Neigh | 0.61368 | 0.61368 | 0.61368 | 0.0 | 0.95 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17872 | 0.17872 | 0.17872 | 0.0 | 0.28 Other | | 0.02326 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55324e+06 ave 2.55324e+06 max 2.55324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553240 Ave neighs/atom = 638.31 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.86149981317, Press = -0.318692522009302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7098.6503 -7098.6503 -7258.8646 -7258.8646 309.94545 309.94545 175348.45 175348.45 180.4146 180.4146 22000 -7092.3311 -7092.3311 -7255.7655 -7255.7655 316.17497 316.17497 175902.8 175902.8 -264.5176 -264.5176 Loop time of 86.7398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.094 hours/ns, 11.529 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.45 | 85.45 | 85.45 | 0.0 | 98.51 Neigh | 0.84009 | 0.84009 | 0.84009 | 0.0 | 0.97 Comm | 0.15163 | 0.15163 | 0.15163 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27527 | 0.27527 | 0.27527 | 0.0 | 0.32 Other | | 0.02312 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54717e+06 ave 2.54717e+06 max 2.54717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547172 Ave neighs/atom = 636.793 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.948756327149, Press = -0.516542345278877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7092.3311 -7092.3311 -7255.7655 -7255.7655 316.17497 316.17497 175902.8 175902.8 -264.5176 -264.5176 23000 -7097.1287 -7097.1287 -7259.0692 -7259.0692 313.28493 313.28493 175103.44 175103.44 411.98925 411.98925 Loop time of 89.8384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.955 hours/ns, 11.131 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.551 | 88.551 | 88.551 | 0.0 | 98.57 Neigh | 0.88279 | 0.88279 | 0.88279 | 0.0 | 0.98 Comm | 0.15653 | 0.15653 | 0.15653 | 0.0 | 0.17 Output | 0.017714 | 0.017714 | 0.017714 | 0.0 | 0.02 Modify | 0.2055 | 0.2055 | 0.2055 | 0.0 | 0.23 Other | | 0.02461 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55217e+06 ave 2.55217e+06 max 2.55217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552166 Ave neighs/atom = 638.042 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.923382840753, Press = 0.18750977161694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7097.1287 -7097.1287 -7259.0692 -7259.0692 313.28493 313.28493 175103.44 175103.44 411.98925 411.98925 24000 -7097.0572 -7097.0572 -7257.0145 -7257.0145 309.44816 309.44816 175848.74 175848.74 -252.92551 -252.92551 Loop time of 101.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.125 hours/ns, 9.876 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.577 | 99.577 | 99.577 | 0.0 | 98.35 Neigh | 1.2069 | 1.2069 | 1.2069 | 0.0 | 1.19 Comm | 0.16662 | 0.16662 | 0.16662 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27685 | 0.27685 | 0.27685 | 0.0 | 0.27 Other | | 0.02453 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54564e+06 ave 2.54564e+06 max 2.54564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2545636 Ave neighs/atom = 636.409 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.928542617454, Press = -0.867867283623089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7097.0572 -7097.0572 -7257.0145 -7257.0145 309.44816 309.44816 175848.74 175848.74 -252.92551 -252.92551 25000 -7096.9928 -7096.9928 -7258.8646 -7258.8646 313.15198 313.15198 175397.25 175397.25 147.15266 147.15266 Loop time of 107.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.965 hours/ns, 9.270 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.21 | 106.21 | 106.21 | 0.0 | 98.45 Neigh | 1.1945 | 1.1945 | 1.1945 | 0.0 | 1.11 Comm | 0.17072 | 0.17072 | 0.17072 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27901 | 0.27901 | 0.27901 | 0.0 | 0.26 Other | | 0.02329 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55404e+06 ave 2.55404e+06 max 2.55404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554036 Ave neighs/atom = 638.509 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.907725579874, Press = 0.108515054462165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7096.9928 -7096.9928 -7258.8646 -7258.8646 313.15198 313.15198 175397.25 175397.25 147.15266 147.15266 26000 -7095.5602 -7095.5602 -7256.4541 -7256.4541 311.26001 311.26001 175673.63 175673.63 -70.853067 -70.853067 Loop time of 105.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.222 hours/ns, 9.506 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.59 | 103.59 | 103.59 | 0.0 | 98.47 Neigh | 1.142 | 1.142 | 1.142 | 0.0 | 1.09 Comm | 0.14761 | 0.14761 | 0.14761 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25839 | 0.25839 | 0.25839 | 0.0 | 0.25 Other | | 0.06322 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54752e+06 ave 2.54752e+06 max 2.54752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547516 Ave neighs/atom = 636.879 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.911635362501, Press = -0.705287943169501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7095.5602 -7095.5602 -7256.4541 -7256.4541 311.26001 311.26001 175673.63 175673.63 -70.853067 -70.853067 27000 -7096.4143 -7096.4143 -7258.7145 -7258.7145 313.9807 313.9807 175566.79 175566.79 2.6642797 2.6642797 Loop time of 108.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.023 hours/ns, 9.252 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.39 | 106.39 | 106.39 | 0.0 | 98.43 Neigh | 1.2312 | 1.2312 | 1.2312 | 0.0 | 1.14 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31783 | 0.31783 | 0.31783 | 0.0 | 0.29 Other | | 0.02303 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55123e+06 ave 2.55123e+06 max 2.55123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551232 Ave neighs/atom = 637.808 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.945076580422, Press = 0.00688736409443569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7096.4143 -7096.4143 -7258.7145 -7258.7145 313.9807 313.9807 175566.79 175566.79 2.6642797 2.6642797 28000 -7092.5033 -7092.5033 -7256.8188 -7256.8188 317.87949 317.87949 175591.11 175591.11 18.573648 18.573648 Loop time of 104.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.935 hours/ns, 9.600 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.75 | 102.75 | 102.75 | 0.0 | 98.64 Neigh | 0.9513 | 0.9513 | 0.9513 | 0.0 | 0.91 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29157 | 0.29157 | 0.29157 | 0.0 | 0.28 Other | | 0.06331 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54919e+06 ave 2.54919e+06 max 2.54919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549186 Ave neighs/atom = 637.297 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.947070973347, Press = -0.39052115982459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7092.5033 -7092.5033 -7256.8188 -7256.8188 317.87949 317.87949 175591.11 175591.11 18.573648 18.573648 29000 -7095.1154 -7095.1154 -7260.5477 -7260.5477 320.03999 320.03999 175611.42 175611.42 -44.114927 -44.114927 Loop time of 102.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.525 hours/ns, 9.738 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.1 | 101.1 | 101.1 | 0.0 | 98.45 Neigh | 1.1701 | 1.1701 | 1.1701 | 0.0 | 1.14 Comm | 0.11615 | 0.11615 | 0.11615 | 0.0 | 0.11 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.2773 | 0.2773 | 0.2773 | 0.0 | 0.27 Other | | 0.0234 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55038e+06 ave 2.55038e+06 max 2.55038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550378 Ave neighs/atom = 637.595 Neighbor list builds = 8 Dangerous builds = 0 if "${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