# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.619543239474297*${_u_distance} variable latticeconst_converted equal 3.619543239474297*1 lattice fcc ${latticeconst_converted} lattice fcc 3.6195432394743 Lattice spacing in x,y,z = 3.61954 3.61954 3.61954 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1954 36.1954 36.1954) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000460148 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style bop pair_coeff * * ./SM_566399258279_000-files/b'AlCu.bop.table' Cu Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 comm_modify cutoff 12.7 mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47419.9735477295 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*1*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47419.9735477295*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47419.9735477295 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.9 ghost atom cutoff = 12.7 binsize = 3.45, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.05 | 18.05 | 18.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13731.086 -13731.086 -13892.957 -13892.957 313.15 313.15 47419.974 47419.974 -1316.7156 -1316.7156 1000 -13558.32 -13558.32 -13727.954 -13727.954 328.16955 328.16955 47456.521 47456.521 1326.105 1326.105 Loop time of 578.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.651 hours/ns, 1.729 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 577.79 | 577.79 | 577.79 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1442 | 0.1442 | 0.1442 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.35809 | 0.35809 | 0.35809 | 0.0 | 0.06 Other | | 0.04643 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13558.32 -13558.32 -13727.954 -13727.954 328.16955 328.16955 47456.521 47456.521 1326.105 1326.105 2000 -13570.071 -13570.071 -13729.897 -13729.897 309.19527 309.19527 47536.771 47536.771 -1200.7584 -1200.7584 Loop time of 611.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 169.740 hours/ns, 1.636 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 610.42 | 610.42 | 610.42 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23679 | 0.23679 | 0.23679 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34044 | 0.34044 | 0.34044 | 0.0 | 0.06 Other | | 0.06596 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16245 ave 16245 max 16245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511942 ave 511942 max 511942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511942 Ave neighs/atom = 127.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13570.071 -13570.071 -13729.897 -13729.897 309.19527 309.19527 47536.771 47536.771 -1200.7584 -1200.7584 3000 -13562.962 -13562.962 -13730.387 -13730.387 323.89517 323.89517 47453.828 47453.828 1398.0236 1398.0236 Loop time of 612.489 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.136 hours/ns, 1.633 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 611.95 | 611.95 | 611.95 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31721 | 0.31721 | 0.31721 | 0.0 | 0.05 Other | | 0.0658 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16006 ave 16006 max 16006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509446 ave 509446 max 509446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509446 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13562.962 -13562.962 -13730.387 -13730.387 323.89517 323.89517 47453.828 47453.828 1398.0236 1398.0236 4000 -13568.655 -13568.655 -13727.32 -13727.32 306.94744 306.94744 47499.852 47499.852 -160.8548 -160.8548 Loop time of 615.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.079 hours/ns, 1.624 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 615.27 | 615.27 | 615.27 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16589 | 0.16589 | 0.16589 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30687 | 0.30687 | 0.30687 | 0.0 | 0.05 Other | | 0.1457 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16139 ave 16139 max 16139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511706 ave 511706 max 511706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511706 Ave neighs/atom = 127.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13568.655 -13568.655 -13727.32 -13727.32 306.94744 306.94744 47499.852 47499.852 -160.8548 -160.8548 5000 -13565.261 -13565.261 -13726.535 -13726.535 311.99593 311.99593 47517.976 47517.976 -582.38608 -582.38608 Loop time of 683.153 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 189.765 hours/ns, 1.464 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 682.62 | 682.62 | 682.62 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.214 | 0.214 | 0.214 | 0.0 | 0.03 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.25677 | 0.25677 | 0.25677 | 0.0 | 0.04 Other | | 0.06534 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15931 ave 15931 max 15931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510612 ave 510612 max 510612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510612 Ave neighs/atom = 127.653 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.112522918645, Press = -654.774459154769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13565.261 -13565.261 -13726.535 -13726.535 311.99593 311.99593 47517.976 47517.976 -582.38608 -582.38608 6000 -13564.274 -13564.274 -13727.763 -13727.763 316.27911 316.27911 47463.085 47463.085 1086.0899 1086.0899 Loop time of 669.942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.095 hours/ns, 1.493 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 669.32 | 669.32 | 669.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40148 | 0.40148 | 0.40148 | 0.0 | 0.06 Other | | 0.06074 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16099 ave 16099 max 16099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509624 ave 509624 max 509624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509624 Ave neighs/atom = 127.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.530528979156, Press = 0.718416897584994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13564.274 -13564.274 -13727.763 -13727.763 316.27911 316.27911 47463.085 47463.085 1086.0899 1086.0899 7000 -13568.797 -13568.797 -13731.145 -13731.145 314.07376 314.07376 47548.31 47548.31 -1533.5397 -1533.5397 Loop time of 664.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.646 hours/ns, 1.504 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 664.08 | 664.08 | 664.08 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1962 | 0.1962 | 0.1962 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4083 | 0.4083 | 0.4083 | 0.0 | 0.06 Other | | 0.04574 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16166 ave 16166 max 16166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511046 ave 511046 max 511046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511046 Ave neighs/atom = 127.761 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223900727602, Press = -17.3826356230748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.01 | 18.01 | 18.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13568.797 -13568.797 -13731.145 -13731.145 314.07376 314.07376 47548.31 47548.31 -1533.5397 -1533.5397 8000 -13564.956 -13564.956 -13727.438 -13727.438 314.3315 314.3315 47452.793 47452.793 1414.4079 1414.4079 Loop time of 656.467 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.352 hours/ns, 1.523 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 655.73 | 655.73 | 655.73 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25253 | 0.25253 | 0.25253 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40078 | 0.40078 | 0.40078 | 0.0 | 0.06 Other | | 0.08567 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16073 ave 16073 max 16073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510104 ave 510104 max 510104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510104 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225437850969, Press = -16.5573671019082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13564.956 -13564.956 -13727.438 -13727.438 314.3315 314.3315 47452.793 47452.793 1414.4079 1414.4079 9000 -13563.248 -13563.248 -13726.658 -13726.658 316.12812 316.12812 47552.617 47552.617 -1516.6453 -1516.6453 Loop time of 757.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.371 hours/ns, 1.320 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 756.64 | 756.64 | 756.64 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27467 | 0.27467 | 0.27467 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36182 | 0.36182 | 0.36182 | 0.0 | 0.05 Other | | 0.06547 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16058 ave 16058 max 16058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511014 ave 511014 max 511014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511014 Ave neighs/atom = 127.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.016882003336, Press = 5.6752080322618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13563.248 -13563.248 -13726.658 -13726.658 316.12812 316.12812 47552.617 47552.617 -1516.6453 -1516.6453 10000 -13569.865 -13569.865 -13731.098 -13731.098 311.91579 311.91579 47479.259 47479.259 491.37097 491.37097 Loop time of 805.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.107 ns/day, 223.804 hours/ns, 1.241 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 804.9 | 804.9 | 804.9 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22446 | 0.22446 | 0.22446 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50127 | 0.50127 | 0.50127 | 0.0 | 0.06 Other | | 0.06523 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15967 ave 15967 max 15967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509382 ave 509382 max 509382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509382 Ave neighs/atom = 127.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242068871905, Press = -21.8204785781931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13569.865 -13569.865 -13731.098 -13731.098 311.91579 311.91579 47479.259 47479.259 491.37097 491.37097 11000 -13562.21 -13562.21 -13726.097 -13726.097 317.05182 317.05182 47480.368 47480.368 597.99491 597.99491 Loop time of 788.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.110 ns/day, 218.894 hours/ns, 1.269 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 787.29 | 787.29 | 787.29 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27735 | 0.27735 | 0.27735 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.4209 | 0.4209 | 0.4209 | 0.0 | 0.05 Other | | 0.02545 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16185 ave 16185 max 16185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511376 ave 511376 max 511376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511376 Ave neighs/atom = 127.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.181356817757, Press = 1.4947150555984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13562.21 -13562.21 -13726.097 -13726.097 317.05182 317.05182 47480.368 47480.368 597.99491 597.99491 12000 -13565.899 -13565.899 -13729.833 -13729.833 317.14111 317.14111 47524.757 47524.757 -773.4725 -773.4725 Loop time of 753.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 209.276 hours/ns, 1.327 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 752.69 | 752.69 | 752.69 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27482 | 0.27482 | 0.27482 | 0.0 | 0.04 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.3604 | 0.3604 | 0.3604 | 0.0 | 0.05 Other | | 0.06557 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16113 ave 16113 max 16113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510798 ave 510798 max 510798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510798 Ave neighs/atom = 127.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.253608182671, Press = -5.51805301536936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13565.899 -13565.899 -13729.833 -13729.833 317.14111 317.14111 47524.757 47524.757 -773.4725 -773.4725 13000 -13566.737 -13566.737 -13728.09 -13728.09 312.14845 312.14845 47466.006 47466.006 949.64097 949.64097 Loop time of 674.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.456 hours/ns, 1.482 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 674.22 | 674.22 | 674.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18459 | 0.18459 | 0.18459 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38049 | 0.38049 | 0.38049 | 0.0 | 0.06 Other | | 0.05549 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16049 ave 16049 max 16049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509992 ave 509992 max 509992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509992 Ave neighs/atom = 127.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.258189426666, Press = -3.1873511480178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13566.737 -13566.737 -13728.09 -13728.09 312.14845 312.14845 47466.006 47466.006 949.64097 949.64097 14000 -13564.299 -13564.299 -13728.16 -13728.16 316.99991 316.99991 47561.651 47561.651 -1804.1623 -1804.1623 Loop time of 638.306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.307 hours/ns, 1.567 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 637.75 | 637.75 | 637.75 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21528 | 0.21528 | 0.21528 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27916 | 0.27916 | 0.27916 | 0.0 | 0.04 Other | | 0.06545 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16064 ave 16064 max 16064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511068 ave 511068 max 511068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511068 Ave neighs/atom = 127.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.373715748965, Press = -0.95749806755361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13564.299 -13564.299 -13728.16 -13728.16 316.99991 316.99991 47561.651 47561.651 -1804.1623 -1804.1623 15000 -13564.221 -13564.221 -13726.129 -13726.129 313.22184 313.22184 47441.723 47441.723 1718.9969 1718.9969 Loop time of 586.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 162.923 hours/ns, 1.705 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 585.82 | 585.82 | 585.82 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19479 | 0.19479 | 0.19479 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42261 | 0.42261 | 0.42261 | 0.0 | 0.07 Other | | 0.08541 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15902 ave 15902 max 15902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509572 ave 509572 max 509572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509572 Ave neighs/atom = 127.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.6163587951, Press = -9.24683510532129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13564.221 -13564.221 -13726.129 -13726.129 313.22184 313.22184 47441.723 47441.723 1718.9969 1718.9969 16000 -13566.81 -13566.81 -13728.983 -13728.983 313.73501 313.73501 47500.075 47500.075 -108.58831 -108.58831 Loop time of 659.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.281 hours/ns, 1.516 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 659.08 | 659.08 | 659.08 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19976 | 0.19976 | 0.19976 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48288 | 0.48288 | 0.48288 | 0.0 | 0.07 Other | | 0.04612 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16199 ave 16199 max 16199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511426 ave 511426 max 511426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511426 Ave neighs/atom = 127.856 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.575254191594, Press = 2.46010045567426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13566.81 -13566.81 -13728.983 -13728.983 313.73501 313.73501 47500.075 47500.075 -108.58831 -108.58831 17000 -13568.327 -13568.327 -13730.944 -13730.944 314.59241 314.59241 47519.918 47519.918 -722.07966 -722.07966 Loop time of 665.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.863 hours/ns, 1.503 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 664.75 | 664.75 | 664.75 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24569 | 0.24569 | 0.24569 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42273 | 0.42273 | 0.42273 | 0.0 | 0.06 Other | | 0.08598 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16074 ave 16074 max 16074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510912 ave 510912 max 510912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510912 Ave neighs/atom = 127.728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.507006219196, Press = -5.00215118135341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13568.327 -13568.327 -13730.944 -13730.944 314.59241 314.59241 47519.918 47519.918 -722.07966 -722.07966 18000 -13566.539 -13566.539 -13726.78 -13726.78 309.99718 309.99718 47459.985 47459.985 1144.9691 1144.9691 Loop time of 600.399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.777 hours/ns, 1.666 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 599.85 | 599.85 | 599.85 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26007 | 0.26007 | 0.26007 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22224 | 0.22224 | 0.22224 | 0.0 | 0.04 Other | | 0.06563 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16036 ave 16036 max 16036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511064 ave 511064 max 511064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511064 Ave neighs/atom = 127.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.510387256405, Press = -0.504966525177191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13566.539 -13566.539 -13726.78 -13726.78 309.99718 309.99718 47459.985 47459.985 1144.9691 1144.9691 19000 -13565.54 -13565.54 -13729.203 -13729.203 316.61662 316.61662 47539.245 47539.245 -1210.4719 -1210.4719 Loop time of 742.556 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.265 hours/ns, 1.347 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 741.75 | 741.75 | 741.75 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27493 | 0.27493 | 0.27493 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46697 | 0.46697 | 0.46697 | 0.0 | 0.06 Other | | 0.06549 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15953 ave 15953 max 15953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510990 ave 510990 max 510990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510990 Ave neighs/atom = 127.748 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.359005396781, Press = -1.89983306260618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13565.54 -13565.54 -13729.203 -13729.203 316.61662 316.61662 47539.245 47539.245 -1210.4719 -1210.4719 20000 -13573.155 -13573.155 -13730.237 -13730.237 303.88552 303.88552 47447.651 47447.651 1337.9638 1337.9638 Loop time of 658.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 182.879 hours/ns, 1.519 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 657.84 | 657.84 | 657.84 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33584 | 0.33584 | 0.33584 | 0.0 | 0.05 Other | | 0.02581 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16125 ave 16125 max 16125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510138 ave 510138 max 510138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510138 Ave neighs/atom = 127.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.292943914858, Press = -3.12999804521553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13573.155 -13573.155 -13730.237 -13730.237 303.88552 303.88552 47447.651 47447.651 1337.9638 1337.9638 21000 -13566.267 -13566.267 -13732.704 -13732.704 321.98384 321.98384 47536.977 47536.977 -1104.5656 -1104.5656 Loop time of 556.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.155 ns/day, 154.561 hours/ns, 1.797 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 555.85 | 555.85 | 555.85 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15919 | 0.15919 | 0.15919 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36183 | 0.36183 | 0.36183 | 0.0 | 0.07 Other | | 0.04561 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16211 ave 16211 max 16211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511670 ave 511670 max 511670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511670 Ave neighs/atom = 127.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.157432732817, Press = 2.45153451692982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13566.267 -13566.267 -13732.704 -13732.704 321.98384 321.98384 47536.977 47536.977 -1104.5656 -1104.5656 22000 -13563.489 -13563.489 -13724.512 -13724.512 311.5113 311.5113 47506.852 47506.852 -228.81199 -228.81199 Loop time of 743.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.404 hours/ns, 1.346 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 742.22 | 742.22 | 742.22 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29715 | 0.29715 | 0.29715 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43378 | 0.43378 | 0.43378 | 0.0 | 0.06 Other | | 0.1059 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16019 ave 16019 max 16019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510386 ave 510386 max 510386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510386 Ave neighs/atom = 127.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.133451990631, Press = -5.30158852913549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13563.489 -13563.489 -13724.512 -13724.512 311.5113 311.5113 47506.852 47506.852 -228.81199 -228.81199 23000 -13567.105 -13567.105 -13727.386 -13727.386 310.07323 310.07323 47473.084 47473.084 714.22566 714.22566 Loop time of 811.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.106 ns/day, 225.513 hours/ns, 1.232 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 810.95 | 810.95 | 810.95 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23781 | 0.23781 | 0.23781 | 0.0 | 0.03 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.54546 | 0.54546 | 0.54546 | 0.0 | 0.07 Other | | 0.116 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15935 ave 15935 max 15935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509866 ave 509866 max 509866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509866 Ave neighs/atom = 127.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.197448507161, Press = 0.263797487202173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13567.105 -13567.105 -13727.386 -13727.386 310.07323 310.07323 47473.084 47473.084 714.22566 714.22566 24000 -13564.743 -13564.743 -13726.271 -13726.271 312.48567 312.48567 47524.861 47524.861 -778.29243 -778.29243 Loop time of 862.341 on 1 procs for 1000 steps with 4000 atoms Performance: 0.100 ns/day, 239.539 hours/ns, 1.160 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 861.56 | 861.56 | 861.56 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20624 | 0.20624 | 0.20624 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44361 | 0.44361 | 0.44361 | 0.0 | 0.05 Other | | 0.1284 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15984 ave 15984 max 15984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511176 ave 511176 max 511176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511176 Ave neighs/atom = 127.794 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.293412877025, Press = -1.91315125136475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13564.743 -13564.743 -13726.271 -13726.271 312.48567 312.48567 47524.861 47524.861 -778.29243 -778.29243 25000 -13567.177 -13567.177 -13727.682 -13727.682 310.50756 310.50756 47473.161 47473.161 665.88391 665.88391 Loop time of 746.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 207.318 hours/ns, 1.340 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 745.59 | 745.59 | 745.59 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26097 | 0.26097 | 0.26097 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36506 | 0.36506 | 0.36506 | 0.0 | 0.05 Other | | 0.1259 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16031 ave 16031 max 16031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509956 ave 509956 max 509956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509956 Ave neighs/atom = 127.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.300374352538, Press = -1.08804542699427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13567.177 -13567.177 -13727.682 -13727.682 310.50756 310.50756 47473.161 47473.161 665.88391 665.88391 26000 -13568.727 -13568.727 -13728.222 -13728.222 308.55436 308.55436 47516.204 47516.204 -647.8082 -647.8082 Loop time of 739.968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.547 hours/ns, 1.351 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 739.44 | 739.44 | 739.44 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19794 | 0.19794 | 0.19794 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30475 | 0.30475 | 0.30475 | 0.0 | 0.04 Other | | 0.0261 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16169 ave 16169 max 16169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510828 ave 510828 max 510828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510828 Ave neighs/atom = 127.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.384313250829, Press = -0.651719143383838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13568.727 -13568.727 -13728.222 -13728.222 308.55436 308.55436 47516.204 47516.204 -647.8082 -647.8082 27000 -13563.049 -13563.049 -13727.568 -13727.568 318.27353 318.27353 47490.711 47490.711 273.95657 273.95657 Loop time of 705.836 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.065 hours/ns, 1.417 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 705.19 | 705.19 | 705.19 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17731 | 0.17731 | 0.17731 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40534 | 0.40534 | 0.40534 | 0.0 | 0.06 Other | | 0.06631 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16095 ave 16095 max 16095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510720 ave 510720 max 510720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510720 Ave neighs/atom = 127.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.39733993761, Press = -2.3594335228023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13563.049 -13563.049 -13727.568 -13727.568 318.27353 318.27353 47490.711 47490.711 273.95657 273.95657 28000 -13565.898 -13565.898 -13728.127 -13728.127 313.84246 313.84246 47482.551 47482.551 438.09922 438.09922 Loop time of 656.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.401 hours/ns, 1.523 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 656.01 | 656.01 | 656.01 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23739 | 0.23739 | 0.23739 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32556 | 0.32556 | 0.32556 | 0.0 | 0.05 Other | | 0.06601 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16103 ave 16103 max 16103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510408 ave 510408 max 510408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510408 Ave neighs/atom = 127.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.341892267213, Press = 0.561191481623236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13565.898 -13565.898 -13728.127 -13728.127 313.84246 313.84246 47482.551 47482.551 438.09922 438.09922 29000 -13569.333 -13569.333 -13729.679 -13729.679 310.19967 310.19967 47537.034 47537.034 -1264.6827 -1264.6827 Loop time of 636.271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.742 hours/ns, 1.572 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 635.6 | 635.6 | 635.6 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21628 | 0.21628 | 0.21628 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43393 | 0.43393 | 0.43393 | 0.0 | 0.07 Other | | 0.02615 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16016 ave 16016 max 16016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511224 ave 511224 max 511224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511224 Ave neighs/atom = 127.806 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.283679460673, Press = -2.7215212104834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13569.333 -13569.333 -13729.679 -13729.679 310.19967 310.19967 47537.034 47537.034 -1264.6827 -1264.6827 30000 -13563.49 -13563.49 -13728.019 -13728.019 318.29276 318.29276 47421.002 47421.002 2359.7131 2359.7131 Loop time of 537.894 on 1 procs for 1000 steps with 4000 atoms Performance: 0.161 ns/day, 149.415 hours/ns, 1.859 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 537.37 | 537.37 | 537.37 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19607 | 0.19607 | 0.19607 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30334 | 0.30334 | 0.30334 | 0.0 | 0.06 Other | | 0.02597 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16122 ave 16122 max 16122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510510 ave 510510 max 510510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510510 Ave neighs/atom = 127.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 47497.7871224619 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0