# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.430999547243119*${_u_distance} variable latticeconst_converted equal 5.430999547243119*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43099954724312 Lattice spacing in x,y,z = 5.4309995 5.4309995 5.4309995 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.309995 54.309995 54.309995) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_000 pair_coeff * * Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160191.437927777 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.437927777/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.437927777/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.437927777/(1*1*${_u_distance}) variable V0_metal equal 160191.437927777/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160191.437927777*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160191.437927777 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36736.897 -36736.897 -37040 -37040 293.15 293.15 160191.44 160191.44 2021.0225 2021.0225 1000 -36405.122 -36405.122 -36724.663 -36724.663 309.04752 309.04752 161545.57 161545.57 780.03366 780.03366 Loop time of 39.1998 on 1 procs for 1000 steps with 8000 atoms Performance: 2.204 ns/day, 10.889 hours/ns, 25.510 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.78 | 38.78 | 38.78 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064017 | 0.064017 | 0.064017 | 0.0 | 0.16 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.32039 | 0.32039 | 0.32039 | 0.0 | 0.82 Other | | 0.035 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36405.122 -36405.122 -36724.663 -36724.663 309.04752 309.04752 161545.57 161545.57 780.03366 780.03366 2000 -36439.565 -36439.565 -36738.14 -36738.14 288.77069 288.77069 161547.06 161547.06 314.02437 314.02437 Loop time of 39.0454 on 1 procs for 1000 steps with 8000 atoms Performance: 2.213 ns/day, 10.846 hours/ns, 25.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.666 | 38.666 | 38.666 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059461 | 0.059461 | 0.059461 | 0.0 | 0.15 Output | 5.88e-05 | 5.88e-05 | 5.88e-05 | 0.0 | 0.00 Modify | 0.28782 | 0.28782 | 0.28782 | 0.0 | 0.74 Other | | 0.03228 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581896.0 ave 581896 max 581896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581896 Ave neighs/atom = 72.737000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36439.565 -36439.565 -36738.14 -36738.14 288.77069 288.77069 161547.06 161547.06 314.02437 314.02437 3000 -36423.106 -36423.106 -36738.886 -36738.886 305.41126 305.41126 161616.69 161616.69 96.802294 96.802294 Loop time of 40.0549 on 1 procs for 1000 steps with 8000 atoms Performance: 2.157 ns/day, 11.126 hours/ns, 24.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.665 | 39.665 | 39.665 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060857 | 0.060857 | 0.060857 | 0.0 | 0.15 Output | 8.93e-05 | 8.93e-05 | 8.93e-05 | 0.0 | 0.00 Modify | 0.29574 | 0.29574 | 0.29574 | 0.0 | 0.74 Other | | 0.03297 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581944.0 ave 581944 max 581944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581944 Ave neighs/atom = 72.743000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36423.106 -36423.106 -36738.886 -36738.886 305.41126 305.41126 161616.69 161616.69 96.802294 96.802294 4000 -36427.292 -36427.292 -36738.133 -36738.133 300.6334 300.6334 161611.44 161611.44 135.48106 135.48106 Loop time of 39.8486 on 1 procs for 1000 steps with 8000 atoms Performance: 2.168 ns/day, 11.069 hours/ns, 25.095 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.461 | 39.461 | 39.461 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060515 | 0.060515 | 0.060515 | 0.0 | 0.15 Output | 8e-05 | 8e-05 | 8e-05 | 0.0 | 0.00 Modify | 0.29395 | 0.29395 | 0.29395 | 0.0 | 0.74 Other | | 0.03308 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580676.0 ave 580676 max 580676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580676 Ave neighs/atom = 72.584500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36427.292 -36427.292 -36738.133 -36738.133 300.6334 300.6334 161611.44 161611.44 135.48106 135.48106 5000 -36430.391 -36430.391 -36741.778 -36741.778 301.16194 301.16194 161599.64 161599.64 118.37352 118.37352 Loop time of 39.6143 on 1 procs for 1000 steps with 8000 atoms Performance: 2.181 ns/day, 11.004 hours/ns, 25.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.224 | 39.224 | 39.224 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061125 | 0.061125 | 0.061125 | 0.0 | 0.15 Output | 6.5e-05 | 6.5e-05 | 6.5e-05 | 0.0 | 0.00 Modify | 0.29616 | 0.29616 | 0.29616 | 0.0 | 0.75 Other | | 0.03322 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580506.0 ave 580506 max 580506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580506 Ave neighs/atom = 72.563250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.216312501266, Press = 91.0847545738743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36430.391 -36430.391 -36741.778 -36741.778 301.16194 301.16194 161599.64 161599.64 118.37352 118.37352 6000 -36425.672 -36425.672 -36728.113 -36728.113 292.50926 292.50926 161584.99 161584.99 399.32479 399.32479 Loop time of 39.1017 on 1 procs for 1000 steps with 8000 atoms Performance: 2.210 ns/day, 10.862 hours/ns, 25.574 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.714 | 38.714 | 38.714 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059063 | 0.059063 | 0.059063 | 0.0 | 0.15 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.29674 | 0.29674 | 0.29674 | 0.0 | 0.76 Other | | 0.03215 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580524.0 ave 580524 max 580524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580524 Ave neighs/atom = 72.565500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.015876037706, Press = 17.5262127607914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36425.672 -36425.672 -36728.113 -36728.113 292.50926 292.50926 161584.99 161584.99 399.32479 399.32479 7000 -36430.918 -36430.918 -36734.534 -36734.534 293.64647 293.64647 161550.37 161550.37 463.56342 463.56342 Loop time of 40.0747 on 1 procs for 1000 steps with 8000 atoms Performance: 2.156 ns/day, 11.132 hours/ns, 24.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.674 | 39.674 | 39.674 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0618 | 0.0618 | 0.0618 | 0.0 | 0.15 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.30526 | 0.30526 | 0.30526 | 0.0 | 0.76 Other | | 0.03348 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582250.0 ave 582250 max 582250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582250 Ave neighs/atom = 72.781250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1466624108, Press = 13.8891130165585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36430.918 -36430.918 -36734.534 -36734.534 293.64647 293.64647 161550.37 161550.37 463.56342 463.56342 8000 -36423.035 -36423.035 -36737.717 -36737.717 304.34808 304.34808 161611.08 161611.08 177.90192 177.90192 Loop time of 39.2034 on 1 procs for 1000 steps with 8000 atoms Performance: 2.204 ns/day, 10.890 hours/ns, 25.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.819 | 38.819 | 38.819 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059068 | 0.059068 | 0.059068 | 0.0 | 0.15 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.29281 | 0.29281 | 0.29281 | 0.0 | 0.75 Other | | 0.03243 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581772.0 ave 581772 max 581772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581772 Ave neighs/atom = 72.721500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.079543593517, Press = 8.57787254758616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36423.035 -36423.035 -36737.717 -36737.717 304.34808 304.34808 161611.08 161611.08 177.90192 177.90192 9000 -36433.282 -36433.282 -36731.779 -36731.779 288.69511 288.69511 161622.36 161622.36 88.271148 88.271148 Loop time of 39.1627 on 1 procs for 1000 steps with 8000 atoms Performance: 2.206 ns/day, 10.879 hours/ns, 25.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.775 | 38.775 | 38.775 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059176 | 0.059176 | 0.059176 | 0.0 | 0.15 Output | 6.81e-05 | 6.81e-05 | 6.81e-05 | 0.0 | 0.00 Modify | 0.2959 | 0.2959 | 0.2959 | 0.0 | 0.76 Other | | 0.03222 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580584.0 ave 580584 max 580584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580584 Ave neighs/atom = 72.573000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121805693942, Press = 4.23863028305404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36433.282 -36433.282 -36731.779 -36731.779 288.69511 288.69511 161622.36 161622.36 88.271148 88.271148 10000 -36427.434 -36427.434 -36725.538 -36725.538 288.31532 288.31532 161653.33 161653.33 -74.185413 -74.185413 Loop time of 39.6917 on 1 procs for 1000 steps with 8000 atoms Performance: 2.177 ns/day, 11.025 hours/ns, 25.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.296 | 39.296 | 39.296 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060221 | 0.060221 | 0.060221 | 0.0 | 0.15 Output | 6.54e-05 | 6.54e-05 | 6.54e-05 | 0.0 | 0.00 Modify | 0.30259 | 0.30259 | 0.30259 | 0.0 | 0.76 Other | | 0.03297 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581408.0 ave 581408 max 581408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581408 Ave neighs/atom = 72.676000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.179277922647, Press = 2.25903137809564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36427.434 -36427.434 -36725.538 -36725.538 288.31532 288.31532 161653.33 161653.33 -74.185413 -74.185413 11000 -36420.384 -36420.384 -36721.249 -36721.249 290.98557 290.98557 161677.9 161677.9 -52.037194 -52.037194 Loop time of 38.669 on 1 procs for 1000 steps with 8000 atoms Performance: 2.234 ns/day, 10.741 hours/ns, 25.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.287 | 38.287 | 38.287 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058476 | 0.058476 | 0.058476 | 0.0 | 0.15 Output | 6.46e-05 | 6.46e-05 | 6.46e-05 | 0.0 | 0.00 Modify | 0.29154 | 0.29154 | 0.29154 | 0.0 | 0.75 Other | | 0.03174 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581920.0 ave 581920 max 581920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581920 Ave neighs/atom = 72.740000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.233393543762, Press = 2.33616895510014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36420.384 -36420.384 -36721.249 -36721.249 290.98557 290.98557 161677.9 161677.9 -52.037194 -52.037194 12000 -36428.459 -36428.459 -36730.087 -36730.087 291.72398 291.72398 161691.62 161691.62 -332.21181 -332.21181 Loop time of 37.7594 on 1 procs for 1000 steps with 8000 atoms Performance: 2.288 ns/day, 10.489 hours/ns, 26.483 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.39 | 37.39 | 37.39 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056317 | 0.056317 | 0.056317 | 0.0 | 0.15 Output | 7.07e-05 | 7.07e-05 | 7.07e-05 | 0.0 | 0.00 Modify | 0.28275 | 0.28275 | 0.28275 | 0.0 | 0.75 Other | | 0.03007 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593.00 ave 8593 max 8593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581842.0 ave 581842 max 581842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581842 Ave neighs/atom = 72.730250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.349371799125, Press = 4.5103582495151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36428.459 -36428.459 -36730.087 -36730.087 291.72398 291.72398 161691.62 161691.62 -332.21181 -332.21181 13000 -36429.783 -36429.783 -36731.825 -36731.825 292.12394 292.12394 161713.44 161713.44 -453.52428 -453.52428 Loop time of 37.2859 on 1 procs for 1000 steps with 8000 atoms Performance: 2.317 ns/day, 10.357 hours/ns, 26.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.922 | 36.922 | 36.922 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055579 | 0.055579 | 0.055579 | 0.0 | 0.15 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.27896 | 0.27896 | 0.27896 | 0.0 | 0.75 Other | | 0.02972 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581338.0 ave 581338 max 581338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581338 Ave neighs/atom = 72.667250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.393844002603, Press = 3.90655144874309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36429.783 -36429.783 -36731.825 -36731.825 292.12394 292.12394 161713.44 161713.44 -453.52428 -453.52428 14000 -36421.187 -36421.187 -36723.508 -36723.508 292.39346 292.39346 161721.32 161721.32 -361.86999 -361.86999 Loop time of 36.0302 on 1 procs for 1000 steps with 8000 atoms Performance: 2.398 ns/day, 10.008 hours/ns, 27.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.673 | 35.673 | 35.673 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054537 | 0.054537 | 0.054537 | 0.0 | 0.15 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.27336 | 0.27336 | 0.27336 | 0.0 | 0.76 Other | | 0.02937 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581052.0 ave 581052 max 581052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581052 Ave neighs/atom = 72.631500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.447159867031, Press = 1.8276117482034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36421.187 -36421.187 -36723.508 -36723.508 292.39346 292.39346 161721.32 161721.32 -361.86999 -361.86999 15000 -36424.606 -36424.606 -36724.55 -36724.55 290.09547 290.09547 161708.32 161708.32 -345.99708 -345.99708 Loop time of 35.3246 on 1 procs for 1000 steps with 8000 atoms Performance: 2.446 ns/day, 9.812 hours/ns, 28.309 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.974 | 34.974 | 34.974 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052202 | 0.052202 | 0.052202 | 0.0 | 0.15 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.27 | 0.27 | 0.27 | 0.0 | 0.76 Other | | 0.02855 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581890.0 ave 581890 max 581890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581890 Ave neighs/atom = 72.736250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.409197106979, Press = 1.31919880012179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36424.606 -36424.606 -36724.55 -36724.55 290.09547 290.09547 161708.32 161708.32 -345.99708 -345.99708 16000 -36429.701 -36429.701 -36729.69 -36729.69 290.13771 290.13771 161707.48 161707.48 -421.71363 -421.71363 Loop time of 34.6233 on 1 procs for 1000 steps with 8000 atoms Performance: 2.495 ns/day, 9.618 hours/ns, 28.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.276 | 34.276 | 34.276 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052525 | 0.052525 | 0.052525 | 0.0 | 0.15 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.26675 | 0.26675 | 0.26675 | 0.0 | 0.77 Other | | 0.02814 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581838.0 ave 581838 max 581838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581838 Ave neighs/atom = 72.729750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.44153208275, Press = 0.809341240738122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36429.701 -36429.701 -36729.69 -36729.69 290.13771 290.13771 161707.48 161707.48 -421.71363 -421.71363 17000 -36426.505 -36426.505 -36732.685 -36732.685 296.12589 296.12589 161784.32 161784.32 -811.83359 -811.83359 Loop time of 35.2355 on 1 procs for 1000 steps with 8000 atoms Performance: 2.452 ns/day, 9.788 hours/ns, 28.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.883 | 34.883 | 34.883 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052959 | 0.052959 | 0.052959 | 0.0 | 0.15 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.27087 | 0.27087 | 0.27087 | 0.0 | 0.77 Other | | 0.02866 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580796.0 ave 580796 max 580796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580796 Ave neighs/atom = 72.599500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.490324443006, Press = 0.730980923809511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36426.505 -36426.505 -36732.685 -36732.685 296.12589 296.12589 161784.32 161784.32 -811.83359 -811.83359 18000 -36435.372 -36435.372 -36736.668 -36736.668 291.40224 291.40224 161862.53 161862.53 -1407.185 -1407.185 Loop time of 35.4559 on 1 procs for 1000 steps with 8000 atoms Performance: 2.437 ns/day, 9.849 hours/ns, 28.204 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.102 | 35.102 | 35.102 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053489 | 0.053489 | 0.053489 | 0.0 | 0.15 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.27184 | 0.27184 | 0.27184 | 0.0 | 0.77 Other | | 0.02876 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8595.00 ave 8595 max 8595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579878.0 ave 579878 max 579878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579878 Ave neighs/atom = 72.484750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.463586180635, Press = 0.71478858921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36435.372 -36435.372 -36736.668 -36736.668 291.40224 291.40224 161862.53 161862.53 -1407.185 -1407.185 19000 -36427.513 -36427.513 -36729.162 -36729.162 291.74401 291.74401 161771.41 161771.41 -665.66474 -665.66474 Loop time of 34.6381 on 1 procs for 1000 steps with 8000 atoms Performance: 2.494 ns/day, 9.622 hours/ns, 28.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.289 | 34.289 | 34.289 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052324 | 0.052324 | 0.052324 | 0.0 | 0.15 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.26816 | 0.26816 | 0.26816 | 0.0 | 0.77 Other | | 0.02818 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580028.0 ave 580028 max 580028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580028 Ave neighs/atom = 72.503500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.406905991849, Press = 0.341031398976383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36427.513 -36427.513 -36729.162 -36729.162 291.74401 291.74401 161771.41 161771.41 -665.66474 -665.66474 20000 -36428.52 -36428.52 -36727.022 -36727.022 288.70079 288.70079 161734.14 161734.14 -484.55912 -484.55912 Loop time of 34.8271 on 1 procs for 1000 steps with 8000 atoms Performance: 2.481 ns/day, 9.674 hours/ns, 28.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.477 | 34.477 | 34.477 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052748 | 0.052748 | 0.052748 | 0.0 | 0.15 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.2693 | 0.2693 | 0.2693 | 0.0 | 0.77 Other | | 0.02825 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593.00 ave 8593 max 8593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580344.0 ave 580344 max 580344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580344 Ave neighs/atom = 72.543000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.341704423819, Press = 0.426472856405897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36428.52 -36428.52 -36727.022 -36727.022 288.70079 288.70079 161734.14 161734.14 -484.55912 -484.55912 21000 -36425.637 -36425.637 -36729.14 -36729.14 293.53733 293.53733 161726.41 161726.41 -480.56361 -480.56361 Loop time of 34.0156 on 1 procs for 1000 steps with 8000 atoms Performance: 2.540 ns/day, 9.449 hours/ns, 29.398 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.671 | 33.671 | 33.671 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051372 | 0.051372 | 0.051372 | 0.0 | 0.15 Output | 6.73e-05 | 6.73e-05 | 6.73e-05 | 0.0 | 0.00 Modify | 0.26541 | 0.26541 | 0.26541 | 0.0 | 0.78 Other | | 0.02775 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8598.00 ave 8598 max 8598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581224.0 ave 581224 max 581224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581224 Ave neighs/atom = 72.653000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.430929410547, Press = 0.0720163360181574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36425.637 -36425.637 -36729.14 -36729.14 293.53733 293.53733 161726.41 161726.41 -480.56361 -480.56361 22000 -36427.648 -36427.648 -36735.212 -36735.212 297.4642 297.4642 161752.3 161752.3 -660.81619 -660.81619 Loop time of 33.689 on 1 procs for 1000 steps with 8000 atoms Performance: 2.565 ns/day, 9.358 hours/ns, 29.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.345 | 33.345 | 33.345 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05112 | 0.05112 | 0.05112 | 0.0 | 0.15 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.26547 | 0.26547 | 0.26547 | 0.0 | 0.79 Other | | 0.02756 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580774.0 ave 580774 max 580774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580774 Ave neighs/atom = 72.596750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.389976412063, Press = -0.228902878346113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36427.648 -36427.648 -36735.212 -36735.212 297.4642 297.4642 161752.3 161752.3 -660.81619 -660.81619 23000 -36430.576 -36430.576 -36732.219 -36732.219 291.73769 291.73769 161864.1 161864.1 -1311.6432 -1311.6432 Loop time of 33.5944 on 1 procs for 1000 steps with 8000 atoms Performance: 2.572 ns/day, 9.332 hours/ns, 29.767 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.253 | 33.253 | 33.253 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051077 | 0.051077 | 0.051077 | 0.0 | 0.15 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.26262 | 0.26262 | 0.26262 | 0.0 | 0.78 Other | | 0.02745 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580222.0 ave 580222 max 580222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580222 Ave neighs/atom = 72.527750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.386760966646, Press = -1.12837272200215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36430.576 -36430.576 -36732.219 -36732.219 291.73769 291.73769 161864.1 161864.1 -1311.6432 -1311.6432 24000 -36424.891 -36424.891 -36727.56 -36727.56 292.72971 292.72971 161768.82 161768.82 -658.0934 -658.0934 Loop time of 32.7611 on 1 procs for 1000 steps with 8000 atoms Performance: 2.637 ns/day, 9.100 hours/ns, 30.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.425 | 32.425 | 32.425 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048735 | 0.048735 | 0.048735 | 0.0 | 0.15 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.26033 | 0.26033 | 0.26033 | 0.0 | 0.79 Other | | 0.02674 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580022.0 ave 580022 max 580022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580022 Ave neighs/atom = 72.502750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305086355956, Press = -0.465132627488402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36424.891 -36424.891 -36727.56 -36727.56 292.72971 292.72971 161768.82 161768.82 -658.0934 -658.0934 25000 -36432.694 -36432.694 -36734.263 -36734.263 291.66672 291.66672 161685.94 161685.94 -319.22434 -319.22434 Loop time of 31.5105 on 1 procs for 1000 steps with 8000 atoms Performance: 2.742 ns/day, 8.753 hours/ns, 31.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.178 | 31.178 | 31.178 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04912 | 0.04912 | 0.04912 | 0.0 | 0.16 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.25658 | 0.25658 | 0.25658 | 0.0 | 0.81 Other | | 0.02665 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8595.00 ave 8595 max 8595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580892.0 ave 580892 max 580892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580892 Ave neighs/atom = 72.611500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.286973940219, Press = -0.207777028966638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36432.694 -36432.694 -36734.263 -36734.263 291.66672 291.66672 161685.94 161685.94 -319.22434 -319.22434 26000 -36423.551 -36423.551 -36727.044 -36727.044 293.52718 293.52718 161710.21 161710.21 -285.782 -285.782 Loop time of 32.5643 on 1 procs for 1000 steps with 8000 atoms Performance: 2.653 ns/day, 9.046 hours/ns, 30.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.227 | 32.227 | 32.227 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05033 | 0.05033 | 0.05033 | 0.0 | 0.15 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.26037 | 0.26037 | 0.26037 | 0.0 | 0.80 Other | | 0.02708 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580858.0 ave 580858 max 580858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580858 Ave neighs/atom = 72.607250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.274505900249, Press = -0.319761749939342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36423.551 -36423.551 -36727.044 -36727.044 293.52718 293.52718 161710.21 161710.21 -285.782 -285.782 27000 -36428.121 -36428.121 -36734.212 -36734.212 296.0398 296.0398 161710.81 161710.81 -454.93442 -454.93442 Loop time of 30.9598 on 1 procs for 1000 steps with 8000 atoms Performance: 2.791 ns/day, 8.600 hours/ns, 32.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.63 | 30.63 | 30.63 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047939 | 0.047939 | 0.047939 | 0.0 | 0.15 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.25562 | 0.25562 | 0.25562 | 0.0 | 0.83 Other | | 0.02615 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581028.0 ave 581028 max 581028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581028 Ave neighs/atom = 72.628500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.282971359128, Press = -0.565478249985636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36428.121 -36428.121 -36734.212 -36734.212 296.0398 296.0398 161710.81 161710.81 -454.93442 -454.93442 28000 -36427.052 -36427.052 -36733.201 -36733.201 296.09605 296.09605 161714.35 161714.35 -393.25621 -393.25621 Loop time of 30.8705 on 1 procs for 1000 steps with 8000 atoms Performance: 2.799 ns/day, 8.575 hours/ns, 32.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.543 | 30.543 | 30.543 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047794 | 0.047794 | 0.047794 | 0.0 | 0.15 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.2543 | 0.2543 | 0.2543 | 0.0 | 0.82 Other | | 0.02563 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8598.00 ave 8598 max 8598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580508.0 ave 580508 max 580508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580508 Ave neighs/atom = 72.563500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.286554807788, Press = -1.03940343333196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36427.052 -36427.052 -36733.201 -36733.201 296.09605 296.09605 161714.35 161714.35 -393.25621 -393.25621 29000 -36425.94 -36425.94 -36726.093 -36726.093 290.29749 290.29749 161682.2 161682.2 -192.17687 -192.17687 Loop time of 31.032 on 1 procs for 1000 steps with 8000 atoms Performance: 2.784 ns/day, 8.620 hours/ns, 32.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.704 | 30.704 | 30.704 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048259 | 0.048259 | 0.048259 | 0.0 | 0.16 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.25443 | 0.25443 | 0.25443 | 0.0 | 0.82 Other | | 0.02537 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579810.0 ave 579810 max 579810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579810 Ave neighs/atom = 72.476250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278971851411, Press = -0.795981606118037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36425.94 -36425.94 -36726.093 -36726.093 290.29749 290.29749 161682.2 161682.2 -192.17687 -192.17687 30000 -36426.118 -36426.118 -36732.037 -36732.037 295.87365 295.87365 161649.45 161649.45 -46.598599 -46.598599 Loop time of 31.1498 on 1 procs for 1000 steps with 8000 atoms Performance: 2.774 ns/day, 8.653 hours/ns, 32.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.821 | 30.821 | 30.821 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048508 | 0.048508 | 0.048508 | 0.0 | 0.16 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.25476 | 0.25476 | 0.25476 | 0.0 | 0.82 Other | | 0.02566 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581382.0 ave 581382 max 581382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581382 Ave neighs/atom = 72.672750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 161642.768785838 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0