# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.083469396829612*${_u_distance} variable latticeconst_converted equal 6.083469396829612*1 lattice fcc ${latticeconst_converted} lattice fcc 6.08346939682961 Lattice spacing in x,y,z = 6.08347 6.08347 6.08347 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (60.8347 60.8347 60.8347) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000463009 secs variable mass_converted equal 87.62*${_u_mass} variable mass_converted equal 87.62*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Sr mass 1 ${mass_converted} mass 1 87.62 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 225140.684924316 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 225140.684924316/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 225140.684924316/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 225140.684924316/(1*1*${_u_distance}) variable V0_metal equal 225140.684924316/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 225140.684924316*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 225140.684924316 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 17.4319 ghost atom cutoff = 17.4319 binsize = 8.71595, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.4319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6676.5576 -6676.5576 -6838.4284 -6838.4284 313.15 313.15 225140.68 225140.68 767.95181 767.95181 1000 -6495.2006 -6495.2006 -6658.634 -6658.634 316.17293 316.17293 230627.91 230627.91 -108.17485 -108.17485 Loop time of 45.2224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.562 hours/ns, 22.113 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.396 | 44.396 | 44.396 | 0.0 | 98.17 Neigh | 0.43007 | 0.43007 | 0.43007 | 0.0 | 0.95 Comm | 0.099504 | 0.099504 | 0.099504 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27538 | 0.27538 | 0.27538 | 0.0 | 0.61 Other | | 0.02146 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50979e+06 ave 1.50979e+06 max 1.50979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509794 Ave neighs/atom = 377.449 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6495.2006 -6495.2006 -6658.634 -6658.634 316.17293 316.17293 230627.91 230627.91 -108.17485 -108.17485 2000 -6502.7527 -6502.7527 -6669.6932 -6669.6932 322.95769 322.95769 230386 230386 -108.66543 -108.66543 Loop time of 43.2058 on 1 procs for 1000 steps with 4000 atoms Performance: 2.000 ns/day, 12.002 hours/ns, 23.145 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.653 | 42.653 | 42.653 | 0.0 | 98.72 Neigh | 0.26836 | 0.26836 | 0.26836 | 0.0 | 0.62 Comm | 0.08789 | 0.08789 | 0.08789 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.17501 | 0.17501 | 0.17501 | 0.0 | 0.41 Other | | 0.02139 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51065e+06 ave 1.51065e+06 max 1.51065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510650 Ave neighs/atom = 377.663 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6502.7527 -6502.7527 -6669.6932 -6669.6932 322.95769 322.95769 230386 230386 -108.66543 -108.66543 3000 -6510.7917 -6510.7917 -6676.0215 -6676.0215 319.64828 319.64828 229969.54 229969.54 39.096688 39.096688 Loop time of 44.8036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.445 hours/ns, 22.320 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.299 | 44.299 | 44.299 | 0.0 | 98.87 Neigh | 0.22194 | 0.22194 | 0.22194 | 0.0 | 0.50 Comm | 0.087136 | 0.087136 | 0.087136 | 0.0 | 0.19 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.17396 | 0.17396 | 0.17396 | 0.0 | 0.39 Other | | 0.02127 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5099e+06 ave 1.5099e+06 max 1.5099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509904 Ave neighs/atom = 377.476 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6510.7917 -6510.7917 -6676.0215 -6676.0215 319.64828 319.64828 229969.54 229969.54 39.096688 39.096688 4000 -6518.9056 -6518.9056 -6675.3055 -6675.3055 302.56623 302.56623 229884.68 229884.68 32.984879 32.984879 Loop time of 41.5156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.532 hours/ns, 24.087 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.966 | 40.966 | 40.966 | 0.0 | 98.68 Neigh | 0.24527 | 0.24527 | 0.24527 | 0.0 | 0.59 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17388 | 0.17388 | 0.17388 | 0.0 | 0.42 Other | | 0.02185 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51056e+06 ave 1.51056e+06 max 1.51056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510560 Ave neighs/atom = 377.64 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6518.9056 -6518.9056 -6675.3055 -6675.3055 302.56623 302.56623 229884.68 229884.68 32.984879 32.984879 5000 -6502.8025 -6502.8025 -6667.2627 -6667.2627 318.15949 318.15949 230371.51 230371.51 -68.780336 -68.780336 Loop time of 44.5393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.372 hours/ns, 22.452 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.94 | 43.94 | 43.94 | 0.0 | 98.65 Neigh | 0.27447 | 0.27447 | 0.27447 | 0.0 | 0.62 Comm | 0.068292 | 0.068292 | 0.068292 | 0.0 | 0.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23496 | 0.23496 | 0.23496 | 0.0 | 0.53 Other | | 0.02172 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50838e+06 ave 1.50838e+06 max 1.50838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508384 Ave neighs/atom = 377.096 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 321.189978836336, Press = -86.6181297145004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6502.8025 -6502.8025 -6667.2627 -6667.2627 318.15949 318.15949 230371.51 230371.51 -68.780336 -68.780336 6000 -6517.3248 -6517.3248 -6674.477 -6674.477 304.02157 304.02157 229627.55 229627.55 174.07167 174.07167 Loop time of 43.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 2.006 ns/day, 11.962 hours/ns, 23.222 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.497 | 42.497 | 42.497 | 0.0 | 98.69 Neigh | 0.27813 | 0.27813 | 0.27813 | 0.0 | 0.65 Comm | 0.086867 | 0.086867 | 0.086867 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17982 | 0.17982 | 0.17982 | 0.0 | 0.42 Other | | 0.02128 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51153e+06 ave 1.51153e+06 max 1.51153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511532 Ave neighs/atom = 377.883 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.583213157114, Press = -3.16978468462782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6517.3248 -6517.3248 -6674.477 -6674.477 304.02157 304.02157 229627.55 229627.55 174.07167 174.07167 7000 -6502.2432 -6502.2432 -6666.3581 -6666.3581 317.49154 317.49154 230692.42 230692.42 -218.10765 -218.10765 Loop time of 40.5908 on 1 procs for 1000 steps with 4000 atoms Performance: 2.129 ns/day, 11.275 hours/ns, 24.636 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.039 | 40.039 | 40.039 | 0.0 | 98.64 Neigh | 0.22597 | 0.22597 | 0.22597 | 0.0 | 0.56 Comm | 0.12412 | 0.12412 | 0.12412 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17982 | 0.17982 | 0.17982 | 0.0 | 0.44 Other | | 0.02142 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51213e+06 ave 1.51213e+06 max 1.51213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512132 Ave neighs/atom = 378.033 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.138511392386, Press = 2.20194858443402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6502.2432 -6502.2432 -6666.3581 -6666.3581 317.49154 317.49154 230692.42 230692.42 -218.10765 -218.10765 8000 -6510.3681 -6510.3681 -6672.5159 -6672.5159 313.68579 313.68579 230032.13 230032.13 15.678506 15.678506 Loop time of 42.6985 on 1 procs for 1000 steps with 4000 atoms Performance: 2.023 ns/day, 11.861 hours/ns, 23.420 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.102 | 42.102 | 42.102 | 0.0 | 98.60 Neigh | 0.24828 | 0.24828 | 0.24828 | 0.0 | 0.58 Comm | 0.1073 | 0.1073 | 0.1073 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21927 | 0.21927 | 0.21927 | 0.0 | 0.51 Other | | 0.0214 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50873e+06 ave 1.50873e+06 max 1.50873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508728 Ave neighs/atom = 377.182 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.467506616953, Press = -5.54157700551884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6510.3681 -6510.3681 -6672.5159 -6672.5159 313.68579 313.68579 230032.13 230032.13 15.678506 15.678506 9000 -6505.2606 -6505.2606 -6669.4484 -6669.4484 317.63235 317.63235 229999.39 229999.39 78.063982 78.063982 Loop time of 41.8191 on 1 procs for 1000 steps with 4000 atoms Performance: 2.066 ns/day, 11.616 hours/ns, 23.913 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.192 | 41.192 | 41.192 | 0.0 | 98.50 Neigh | 0.29817 | 0.29817 | 0.29817 | 0.0 | 0.71 Comm | 0.067101 | 0.067101 | 0.067101 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22005 | 0.22005 | 0.22005 | 0.0 | 0.53 Other | | 0.04151 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51085e+06 ave 1.51085e+06 max 1.51085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510854 Ave neighs/atom = 377.714 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.711921486854, Press = 0.0278014210704425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6505.2606 -6505.2606 -6669.4484 -6669.4484 317.63235 317.63235 229999.39 229999.39 78.063982 78.063982 10000 -6512.4128 -6512.4128 -6670.6995 -6670.6995 306.2163 306.2163 230227.74 230227.74 -71.305119 -71.305119 Loop time of 43.6676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.979 ns/day, 12.130 hours/ns, 22.900 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.999 | 42.999 | 42.999 | 0.0 | 98.47 Neigh | 0.27988 | 0.27988 | 0.27988 | 0.0 | 0.64 Comm | 0.087329 | 0.087329 | 0.087329 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2599 | 0.2599 | 0.2599 | 0.0 | 0.60 Other | | 0.04167 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50865e+06 ave 1.50865e+06 max 1.50865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508650 Ave neighs/atom = 377.163 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.749864744368, Press = -1.5710035956316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6512.4128 -6512.4128 -6670.6995 -6670.6995 306.2163 306.2163 230227.74 230227.74 -71.305119 -71.305119 11000 -6500.9861 -6500.9861 -6664.3213 -6664.3213 315.983 315.983 230139.03 230139.03 62.839844 62.839844 Loop time of 39.5528 on 1 procs for 1000 steps with 4000 atoms Performance: 2.184 ns/day, 10.987 hours/ns, 25.283 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.988 | 38.988 | 38.988 | 0.0 | 98.57 Neigh | 0.22215 | 0.22215 | 0.22215 | 0.0 | 0.56 Comm | 0.089129 | 0.089129 | 0.089129 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23173 | 0.23173 | 0.23173 | 0.0 | 0.59 Other | | 0.02167 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50875e+06 ave 1.50875e+06 max 1.50875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508750 Ave neighs/atom = 377.188 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.795381833731, Press = -1.31173277737757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6500.9861 -6500.9861 -6664.3213 -6664.3213 315.983 315.983 230139.03 230139.03 62.839844 62.839844 12000 -6504.1235 -6504.1235 -6668.3844 -6668.3844 317.77393 317.77393 230266.33 230266.33 -36.140617 -36.140617 Loop time of 36.1575 on 1 procs for 1000 steps with 4000 atoms Performance: 2.390 ns/day, 10.044 hours/ns, 27.657 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.662 | 35.662 | 35.662 | 0.0 | 98.63 Neigh | 0.21707 | 0.21707 | 0.21707 | 0.0 | 0.60 Comm | 0.06731 | 0.06731 | 0.06731 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18967 | 0.18967 | 0.18967 | 0.0 | 0.52 Other | | 0.0215 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51076e+06 ave 1.51076e+06 max 1.51076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510758 Ave neighs/atom = 377.69 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.772234220074, Press = -0.0493691551548096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6504.1235 -6504.1235 -6668.3844 -6668.3844 317.77393 317.77393 230266.33 230266.33 -36.140617 -36.140617 13000 -6505.3602 -6505.3602 -6664.3572 -6664.3572 307.59042 307.59042 230521.94 230521.94 -143.18949 -143.18949 Loop time of 37.8656 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.518 hours/ns, 26.409 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.347 | 37.347 | 37.347 | 0.0 | 98.63 Neigh | 0.25431 | 0.25431 | 0.25431 | 0.0 | 0.67 Comm | 0.067888 | 0.067888 | 0.067888 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1752 | 0.1752 | 0.1752 | 0.0 | 0.46 Other | | 0.0216 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50891e+06 ave 1.50891e+06 max 1.50891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508914 Ave neighs/atom = 377.228 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.928515781687, Press = -1.25992868869559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6505.3602 -6505.3602 -6664.3572 -6664.3572 307.59042 307.59042 230521.94 230521.94 -143.18949 -143.18949 14000 -6510.307 -6510.307 -6670.3054 -6670.3054 309.52779 309.52779 229544.56 229544.56 267.43352 267.43352 Loop time of 52.8311 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.675 hours/ns, 18.928 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.144 | 52.144 | 52.144 | 0.0 | 98.70 Neigh | 0.31991 | 0.31991 | 0.31991 | 0.0 | 0.61 Comm | 0.10734 | 0.10734 | 0.10734 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23884 | 0.23884 | 0.23884 | 0.0 | 0.45 Other | | 0.02139 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50837e+06 ave 1.50837e+06 max 1.50837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508372 Ave neighs/atom = 377.093 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.842526944345, Press = -0.848404725499322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6510.307 -6510.307 -6670.3054 -6670.3054 309.52779 309.52779 229544.56 229544.56 267.43352 267.43352 15000 -6505.7101 -6505.7101 -6666.2548 -6666.2548 310.58473 310.58473 230412.99 230412.99 -108.33906 -108.33906 Loop time of 47.2359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.121 hours/ns, 21.170 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.597 | 46.597 | 46.597 | 0.0 | 98.65 Neigh | 0.31017 | 0.31017 | 0.31017 | 0.0 | 0.66 Comm | 0.10712 | 0.10712 | 0.10712 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2004 | 0.2004 | 0.2004 | 0.0 | 0.42 Other | | 0.02144 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51032e+06 ave 1.51032e+06 max 1.51032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510320 Ave neighs/atom = 377.58 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.988967532976, Press = 0.659064547801475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6505.7101 -6505.7101 -6666.2548 -6666.2548 310.58473 310.58473 230412.99 230412.99 -108.33906 -108.33906 16000 -6509.6301 -6509.6301 -6672.897 -6672.897 315.85094 315.85094 230266.65 230266.65 -95.494223 -95.494223 Loop time of 50.0495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.903 hours/ns, 19.980 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.407 | 49.407 | 49.407 | 0.0 | 98.72 Neigh | 0.3395 | 0.3395 | 0.3395 | 0.0 | 0.68 Comm | 0.067101 | 0.067101 | 0.067101 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20925 | 0.20925 | 0.20925 | 0.0 | 0.42 Other | | 0.02692 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5095e+06 ave 1.5095e+06 max 1.5095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509498 Ave neighs/atom = 377.375 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.944379107782, Press = -0.987797468779839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6509.6301 -6509.6301 -6672.897 -6672.897 315.85094 315.85094 230266.65 230266.65 -95.494223 -95.494223 17000 -6511.0531 -6511.0531 -6673.6617 -6673.6617 314.57749 314.57749 229818.22 229818.22 108.5086 108.5086 Loop time of 49.1391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.650 hours/ns, 20.350 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.439 | 48.439 | 48.439 | 0.0 | 98.57 Neigh | 0.30961 | 0.30961 | 0.30961 | 0.0 | 0.63 Comm | 0.11004 | 0.11004 | 0.11004 | 0.0 | 0.22 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.23922 | 0.23922 | 0.23922 | 0.0 | 0.49 Other | | 0.04146 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51027e+06 ave 1.51027e+06 max 1.51027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510274 Ave neighs/atom = 377.568 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.94636517704, Press = -0.627799910921206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6511.0531 -6511.0531 -6673.6617 -6673.6617 314.57749 314.57749 229818.22 229818.22 108.5086 108.5086 18000 -6509.4869 -6509.4869 -6671.447 -6671.447 313.32274 313.32274 230152.97 230152.97 -30.152006 -30.152006 Loop time of 48.5033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.473 hours/ns, 20.617 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.798 | 47.798 | 47.798 | 0.0 | 98.55 Neigh | 0.29815 | 0.29815 | 0.29815 | 0.0 | 0.61 Comm | 0.16708 | 0.16708 | 0.16708 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21911 | 0.21911 | 0.21911 | 0.0 | 0.45 Other | | 0.02127 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51087e+06 ave 1.51087e+06 max 1.51087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510872 Ave neighs/atom = 377.718 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.853160891518, Press = 0.0408751328379455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6509.4869 -6509.4869 -6671.447 -6671.447 313.32274 313.32274 230152.97 230152.97 -30.152006 -30.152006 19000 -6503.5657 -6503.5657 -6669.0815 -6669.0815 320.20159 320.20159 230386.1 230386.1 -95.735557 -95.735557 Loop time of 51.9096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.664 ns/day, 14.419 hours/ns, 19.264 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.11 | 51.11 | 51.11 | 0.0 | 98.46 Neigh | 0.32094 | 0.32094 | 0.32094 | 0.0 | 0.62 Comm | 0.15764 | 0.15764 | 0.15764 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29952 | 0.29952 | 0.29952 | 0.0 | 0.58 Other | | 0.02156 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50874e+06 ave 1.50874e+06 max 1.50874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508742 Ave neighs/atom = 377.185 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.833647863364, Press = -0.750870487342658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6503.5657 -6503.5657 -6669.0815 -6669.0815 320.20159 320.20159 230386.1 230386.1 -95.735557 -95.735557 20000 -6507.4705 -6507.4705 -6670.0417 -6670.0417 314.50504 314.50504 229904.39 229904.39 113.62596 113.62596 Loop time of 46.4841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.859 ns/day, 12.912 hours/ns, 21.513 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.811 | 45.811 | 45.811 | 0.0 | 98.55 Neigh | 0.29905 | 0.29905 | 0.29905 | 0.0 | 0.64 Comm | 0.088845 | 0.088845 | 0.088845 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23824 | 0.23824 | 0.23824 | 0.0 | 0.51 Other | | 0.04733 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50937e+06 ave 1.50937e+06 max 1.50937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509374 Ave neighs/atom = 377.344 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.823960476786, Press = -0.304149107299791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6507.4705 -6507.4705 -6670.0417 -6670.0417 314.50504 314.50504 229904.39 229904.39 113.62596 113.62596 21000 -6511.7479 -6511.7479 -6671.0413 -6671.0413 308.16394 308.16394 230313.01 230313.01 -108.13549 -108.13549 Loop time of 50.0366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.899 hours/ns, 19.985 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.345 | 49.345 | 49.345 | 0.0 | 98.62 Neigh | 0.35102 | 0.35102 | 0.35102 | 0.0 | 0.70 Comm | 0.08739 | 0.08739 | 0.08739 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23169 | 0.23169 | 0.23169 | 0.0 | 0.46 Other | | 0.02152 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5093e+06 ave 1.5093e+06 max 1.5093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509298 Ave neighs/atom = 377.325 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.59814093609, Press = -0.0674402508067436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6511.7479 -6511.7479 -6671.0413 -6671.0413 308.16394 308.16394 230313.01 230313.01 -108.13549 -108.13549 22000 -6508.5835 -6508.5835 -6670.975 -6670.975 314.15737 314.15737 230071.01 230071.01 17.78666 17.78666 Loop time of 48.6893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.525 hours/ns, 20.538 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.048 | 48.048 | 48.048 | 0.0 | 98.68 Neigh | 0.29287 | 0.29287 | 0.29287 | 0.0 | 0.60 Comm | 0.10744 | 0.10744 | 0.10744 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21879 | 0.21879 | 0.21879 | 0.0 | 0.45 Other | | 0.02182 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50833e+06 ave 1.50833e+06 max 1.50833e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508326 Ave neighs/atom = 377.082 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.488856983812, Press = -0.772876536304908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6508.5835 -6508.5835 -6670.975 -6670.975 314.15737 314.15737 230071.01 230071.01 17.78666 17.78666 23000 -6508.6072 -6508.6072 -6669.2425 -6669.2425 310.75999 310.75999 229811.56 229811.56 150.34035 150.34035 Loop time of 49.9037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.731 ns/day, 13.862 hours/ns, 20.039 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.176 | 49.176 | 49.176 | 0.0 | 98.54 Neigh | 0.31775 | 0.31775 | 0.31775 | 0.0 | 0.64 Comm | 0.12828 | 0.12828 | 0.12828 | 0.0 | 0.26 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.25854 | 0.25854 | 0.25854 | 0.0 | 0.52 Other | | 0.02298 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51154e+06 ave 1.51154e+06 max 1.51154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511538 Ave neighs/atom = 377.885 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.36231680436, Press = 0.244173342032054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6508.6072 -6508.6072 -6669.2425 -6669.2425 310.75999 310.75999 229811.56 229811.56 150.34035 150.34035 24000 -6508.355 -6508.355 -6670.998 -6670.998 314.64391 314.64391 230583.71 230583.71 -228.40081 -228.40081 Loop time of 45.128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.915 ns/day, 12.536 hours/ns, 22.159 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.496 | 44.496 | 44.496 | 0.0 | 98.60 Neigh | 0.34185 | 0.34185 | 0.34185 | 0.0 | 0.76 Comm | 0.067816 | 0.067816 | 0.067816 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20141 | 0.20141 | 0.20141 | 0.0 | 0.45 Other | | 0.0213 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50791e+06 ave 1.50791e+06 max 1.50791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507906 Ave neighs/atom = 376.976 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.351103329454, Press = -0.458993279567073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6508.355 -6508.355 -6670.998 -6670.998 314.64391 314.64391 230583.71 230583.71 -228.40081 -228.40081 25000 -6507.8084 -6507.8084 -6672.0726 -6672.0726 317.78012 317.78012 229723.57 229723.57 188.12702 188.12702 Loop time of 46.2847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.867 ns/day, 12.857 hours/ns, 21.605 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.643 | 45.643 | 45.643 | 0.0 | 98.61 Neigh | 0.25292 | 0.25292 | 0.25292 | 0.0 | 0.55 Comm | 0.16736 | 0.16736 | 0.16736 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18008 | 0.18008 | 0.18008 | 0.0 | 0.39 Other | | 0.04165 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50831e+06 ave 1.50831e+06 max 1.50831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508312 Ave neighs/atom = 377.078 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.363240270308, Press = -0.493133586613873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6507.8084 -6507.8084 -6672.0726 -6672.0726 317.78012 317.78012 229723.57 229723.57 188.12702 188.12702 26000 -6509.6727 -6509.6727 -6672.1329 -6672.1329 314.29037 314.29037 230148.51 230148.51 -30.441798 -30.441798 Loop time of 39.3827 on 1 procs for 1000 steps with 4000 atoms Performance: 2.194 ns/day, 10.940 hours/ns, 25.392 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.846 | 38.846 | 38.846 | 0.0 | 98.64 Neigh | 0.25286 | 0.25286 | 0.25286 | 0.0 | 0.64 Comm | 0.06724 | 0.06724 | 0.06724 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.195 | 0.195 | 0.195 | 0.0 | 0.50 Other | | 0.02148 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51181e+06 ave 1.51181e+06 max 1.51181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511812 Ave neighs/atom = 377.953 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.333416863924, Press = 0.330377374718322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6509.6727 -6509.6727 -6672.1329 -6672.1329 314.29037 314.29037 230148.51 230148.51 -30.441798 -30.441798 27000 -6507.5944 -6507.5944 -6669.8713 -6669.8713 313.9357 313.9357 230369.25 230369.25 -117.58278 -117.58278 Loop time of 39.5735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.183 ns/day, 10.993 hours/ns, 25.269 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.059 | 39.059 | 39.059 | 0.0 | 98.70 Neigh | 0.22375 | 0.22375 | 0.22375 | 0.0 | 0.57 Comm | 0.087551 | 0.087551 | 0.087551 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18126 | 0.18126 | 0.18126 | 0.0 | 0.46 Other | | 0.02169 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50826e+06 ave 1.50826e+06 max 1.50826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508262 Ave neighs/atom = 377.065 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.346199483684, Press = -0.615839511774726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6507.5944 -6507.5944 -6669.8713 -6669.8713 313.9357 313.9357 230369.25 230369.25 -117.58278 -117.58278 28000 -6507.5998 -6507.5998 -6669.8797 -6669.8797 313.94136 313.94136 229898.73 229898.73 121.66634 121.66634 Loop time of 48.1115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.796 ns/day, 13.364 hours/ns, 20.785 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.417 | 47.417 | 47.417 | 0.0 | 98.56 Neigh | 0.33595 | 0.33595 | 0.33595 | 0.0 | 0.70 Comm | 0.11764 | 0.11764 | 0.11764 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20939 | 0.20939 | 0.20939 | 0.0 | 0.44 Other | | 0.03142 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50888e+06 ave 1.50888e+06 max 1.50888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508880 Ave neighs/atom = 377.22 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.307222850623, Press = -0.309985838637453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6507.5998 -6507.5998 -6669.8797 -6669.8797 313.94136 313.94136 229898.73 229898.73 121.66634 121.66634 29000 -6506.9275 -6506.9275 -6670.7088 -6670.7088 316.84593 316.84593 230296.25 230296.25 -84.381316 -84.381316 Loop time of 54.769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.578 ns/day, 15.214 hours/ns, 18.259 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.979 | 53.979 | 53.979 | 0.0 | 98.56 Neigh | 0.32111 | 0.32111 | 0.32111 | 0.0 | 0.59 Comm | 0.067834 | 0.067834 | 0.067834 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29965 | 0.29965 | 0.29965 | 0.0 | 0.55 Other | | 0.1017 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5096e+06 ave 1.5096e+06 max 1.5096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509596 Ave neighs/atom = 377.399 Neighbor list builds = 6 Dangerous builds = 0 if "${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 230114.301585519 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0