# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.868830233812332*${_u_distance} variable latticeconst_converted equal 2.868830233812332*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86883023381233 Lattice spacing in x,y,z = 2.86883 2.86883 2.86883 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6883 28.6883 28.6883) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000452042 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23611.0090385845 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23611.0090385845/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23611.0090385845/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23611.0090385845/(1*1*${_u_distance}) variable V0_metal equal 23611.0090385845/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23611.0090385845*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23611.0090385845 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8185.0942 -8185.0942 -8260.8415 -8260.8415 293.15 293.15 23611.009 23611.009 3426.6706 3426.6706 1000 -8108.7202 -8108.7202 -8184.8505 -8184.8505 294.63212 294.63212 23779.747 23779.747 1927.0795 1927.0795 Loop time of 21.7398 on 1 procs for 1000 steps with 2000 atoms Performance: 3.974 ns/day, 6.039 hours/ns, 45.998 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.534 | 21.534 | 21.534 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071694 | 0.071694 | 0.071694 | 0.0 | 0.33 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.11644 | 0.11644 | 0.11644 | 0.0 | 0.54 Other | | 0.01808 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 772000 ave 772000 max 772000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772000 Ave neighs/atom = 386 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8108.7202 -8108.7202 -8184.8505 -8184.8505 294.63212 294.63212 23779.747 23779.747 1927.0795 1927.0795 2000 -8106.5769 -8106.5769 -8182.6937 -8182.6937 294.57964 294.57964 23798.49 23798.49 847.27157 847.27157 Loop time of 20.884 on 1 procs for 1000 steps with 2000 atoms Performance: 4.137 ns/day, 5.801 hours/ns, 47.883 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.677 | 20.677 | 20.677 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071746 | 0.071746 | 0.071746 | 0.0 | 0.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1171 | 0.1171 | 0.1171 | 0.0 | 0.56 Other | | 0.018 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757188 ave 757188 max 757188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757188 Ave neighs/atom = 378.594 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8106.5769 -8106.5769 -8182.6937 -8182.6937 294.57964 294.57964 23798.49 23798.49 847.27157 847.27157 3000 -8111.0203 -8111.0203 -8186.5367 -8186.5367 292.25598 292.25598 23807.1 23807.1 -311.66149 -311.66149 Loop time of 20.7415 on 1 procs for 1000 steps with 2000 atoms Performance: 4.166 ns/day, 5.762 hours/ns, 48.212 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.533 | 20.533 | 20.533 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072461 | 0.072461 | 0.072461 | 0.0 | 0.35 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.11792 | 0.11792 | 0.11792 | 0.0 | 0.57 Other | | 0.01843 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755884 ave 755884 max 755884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755884 Ave neighs/atom = 377.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8111.0203 -8111.0203 -8186.5367 -8186.5367 292.25598 292.25598 23807.1 23807.1 -311.66149 -311.66149 4000 -8106.3479 -8106.3479 -8181.1957 -8181.1957 289.66864 289.66864 23824.346 23824.346 -832.42093 -832.42093 Loop time of 22.377 on 1 procs for 1000 steps with 2000 atoms Performance: 3.861 ns/day, 6.216 hours/ns, 44.689 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.166 | 22.166 | 22.166 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074059 | 0.074059 | 0.074059 | 0.0 | 0.33 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.11859 | 0.11859 | 0.11859 | 0.0 | 0.53 Other | | 0.01825 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755046 ave 755046 max 755046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755046 Ave neighs/atom = 377.523 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8106.3479 -8106.3479 -8181.1957 -8181.1957 289.66864 289.66864 23824.346 23824.346 -832.42093 -832.42093 5000 -8110.5214 -8110.5214 -8184.1313 -8184.1313 284.87795 284.87795 23833.877 23833.877 -1920.3154 -1920.3154 Loop time of 23.1197 on 1 procs for 1000 steps with 2000 atoms Performance: 3.737 ns/day, 6.422 hours/ns, 43.253 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.844 | 22.844 | 22.844 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08481 | 0.08481 | 0.08481 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17246 | 0.17246 | 0.17246 | 0.0 | 0.75 Other | | 0.01796 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752740 ave 752740 max 752740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752740 Ave neighs/atom = 376.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 288.213683375155, Press = 631.757888798643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8110.5214 -8110.5214 -8184.1313 -8184.1313 284.87795 284.87795 23833.877 23833.877 -1920.3154 -1920.3154 6000 -8107.5347 -8107.5347 -8183.2923 -8183.2923 293.18983 293.18983 23867.949 23867.949 -4097.7978 -4097.7978 Loop time of 25.1726 on 1 procs for 1000 steps with 2000 atoms Performance: 3.432 ns/day, 6.992 hours/ns, 39.726 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.893 | 24.893 | 24.893 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09928 | 0.09928 | 0.09928 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.64 Other | | 0.0182 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752606 ave 752606 max 752606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752606 Ave neighs/atom = 376.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.431598795613, Press = 3.93203941242498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8107.5347 -8107.5347 -8183.2923 -8183.2923 293.18983 293.18983 23867.949 23867.949 -4097.7978 -4097.7978 7000 -8110.1163 -8110.1163 -8185.4791 -8185.4791 291.66198 291.66198 23836.562 23836.562 -2225.1295 -2225.1295 Loop time of 22.5628 on 1 procs for 1000 steps with 2000 atoms Performance: 3.829 ns/day, 6.267 hours/ns, 44.321 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.295 | 22.295 | 22.295 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083241 | 0.083241 | 0.083241 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16706 | 0.16706 | 0.16706 | 0.0 | 0.74 Other | | 0.01793 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 750174 ave 750174 max 750174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 750174 Ave neighs/atom = 375.087 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.767164565476, Press = -6.64210925803897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8110.1163 -8110.1163 -8185.4791 -8185.4791 291.66198 291.66198 23836.562 23836.562 -2225.1295 -2225.1295 8000 -8103.8539 -8103.8539 -8181.7392 -8181.7392 301.42412 301.42412 23816.716 23816.716 -191.43904 -191.43904 Loop time of 22.5037 on 1 procs for 1000 steps with 2000 atoms Performance: 3.839 ns/day, 6.251 hours/ns, 44.437 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.272 | 22.272 | 22.272 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071613 | 0.071613 | 0.071613 | 0.0 | 0.32 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14209 | 0.14209 | 0.14209 | 0.0 | 0.63 Other | | 0.01799 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8743 ave 8743 max 8743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752770 ave 752770 max 752770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752770 Ave neighs/atom = 376.385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.523367619709, Press = 3.42654189608763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8103.8539 -8103.8539 -8181.7392 -8181.7392 301.42412 301.42412 23816.716 23816.716 -191.43904 -191.43904 9000 -8108.7634 -8108.7634 -8186.2623 -8186.2623 299.92871 299.92871 23787.997 23787.997 1220.8292 1220.8292 Loop time of 21.7795 on 1 procs for 1000 steps with 2000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.915 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.565 | 21.565 | 21.565 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072614 | 0.072614 | 0.072614 | 0.0 | 0.33 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.12398 | 0.12398 | 0.12398 | 0.0 | 0.57 Other | | 0.01836 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754196 ave 754196 max 754196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754196 Ave neighs/atom = 377.098 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.769567133099, Press = 4.43712829571582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8108.7634 -8108.7634 -8186.2623 -8186.2623 299.92871 299.92871 23787.997 23787.997 1220.8292 1220.8292 10000 -8107.5973 -8107.5973 -8183.5954 -8183.5954 294.12067 294.12067 23779.161 23779.161 2054.2171 2054.2171 Loop time of 23.5583 on 1 procs for 1000 steps with 2000 atoms Performance: 3.667 ns/day, 6.544 hours/ns, 42.448 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.277 | 23.277 | 23.277 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1123 | 0.1123 | 0.1123 | 0.0 | 0.48 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.64 Other | | 0.01855 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756946 ave 756946 max 756946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756946 Ave neighs/atom = 378.473 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.191290693979, Press = 9.27695998241059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8107.5973 -8107.5973 -8183.5954 -8183.5954 294.12067 294.12067 23779.161 23779.161 2054.2171 2054.2171 11000 -8107.078 -8107.078 -8182.648 -8182.648 292.4635 292.4635 23777.389 23777.389 2346.8182 2346.8182 Loop time of 22.9346 on 1 procs for 1000 steps with 2000 atoms Performance: 3.767 ns/day, 6.371 hours/ns, 43.602 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.675 | 22.675 | 22.675 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084839 | 0.084839 | 0.084839 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15626 | 0.15626 | 0.15626 | 0.0 | 0.68 Other | | 0.01819 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757276 ave 757276 max 757276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757276 Ave neighs/atom = 378.638 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.933873378902, Press = 15.3960018338353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8107.078 -8107.078 -8182.648 -8182.648 292.4635 292.4635 23777.389 23777.389 2346.8182 2346.8182 12000 -8110.1279 -8110.1279 -8186.6095 -8186.6095 295.99159 295.99159 23786.342 23786.342 1160.7599 1160.7599 Loop time of 21.9416 on 1 procs for 1000 steps with 2000 atoms Performance: 3.938 ns/day, 6.095 hours/ns, 45.576 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.685 | 21.685 | 21.685 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076967 | 0.076967 | 0.076967 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16077 | 0.16077 | 0.16077 | 0.0 | 0.73 Other | | 0.01891 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756870 ave 756870 max 756870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756870 Ave neighs/atom = 378.435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.523024916225, Press = 23.7671444331638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8110.1279 -8110.1279 -8186.6095 -8186.6095 295.99159 295.99159 23786.342 23786.342 1160.7599 1160.7599 13000 -8105.8007 -8105.8007 -8182.234 -8182.234 295.80478 295.80478 23817.868 23817.868 -445.08484 -445.08484 Loop time of 23.8209 on 1 procs for 1000 steps with 2000 atoms Performance: 3.627 ns/day, 6.617 hours/ns, 41.980 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.561 | 23.561 | 23.561 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087513 | 0.087513 | 0.087513 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15411 | 0.15411 | 0.15411 | 0.0 | 0.65 Other | | 0.01808 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756608 ave 756608 max 756608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756608 Ave neighs/atom = 378.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.479022879716, Press = 14.234123409239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8105.8007 -8105.8007 -8182.234 -8182.234 295.80478 295.80478 23817.868 23817.868 -445.08484 -445.08484 14000 -8110.2912 -8110.2912 -8184.7373 -8184.7373 288.11412 288.11412 23816.746 23816.746 -786.54773 -786.54773 Loop time of 23.8588 on 1 procs for 1000 steps with 2000 atoms Performance: 3.621 ns/day, 6.627 hours/ns, 41.913 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.545 | 23.545 | 23.545 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08115 | 0.08115 | 0.08115 | 0.0 | 0.34 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.20125 | 0.20125 | 0.20125 | 0.0 | 0.84 Other | | 0.03113 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754138 ave 754138 max 754138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754138 Ave neighs/atom = 377.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.510066183042, Press = 9.10959564614939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8110.2912 -8110.2912 -8184.7373 -8184.7373 288.11412 288.11412 23816.746 23816.746 -786.54773 -786.54773 15000 -8108.8108 -8108.8108 -8186.4794 -8186.4794 300.58563 300.58563 23828.463 23828.463 -1706.282 -1706.282 Loop time of 23.474 on 1 procs for 1000 steps with 2000 atoms Performance: 3.681 ns/day, 6.521 hours/ns, 42.600 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.228 | 23.228 | 23.228 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074446 | 0.074446 | 0.074446 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14038 | 0.14038 | 0.14038 | 0.0 | 0.60 Other | | 0.03112 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753842 ave 753842 max 753842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753842 Ave neighs/atom = 376.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.528138847472, Press = 7.72987939708443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8108.8108 -8108.8108 -8186.4794 -8186.4794 300.58563 300.58563 23828.463 23828.463 -1706.282 -1706.282 16000 -8109.0256 -8109.0256 -8184.1292 -8184.1292 290.65859 290.65859 23839.195 23839.195 -2308.2412 -2308.2412 Loop time of 23.7438 on 1 procs for 1000 steps with 2000 atoms Performance: 3.639 ns/day, 6.596 hours/ns, 42.116 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.423 | 23.423 | 23.423 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096383 | 0.096383 | 0.096383 | 0.0 | 0.41 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18194 | 0.18194 | 0.18194 | 0.0 | 0.77 Other | | 0.04208 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753300 ave 753300 max 753300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753300 Ave neighs/atom = 376.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.193249753543, Press = 4.93653921593249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8109.0256 -8109.0256 -8184.1292 -8184.1292 290.65859 290.65859 23839.195 23839.195 -2308.2412 -2308.2412 17000 -8106.8403 -8106.8403 -8183.4579 -8183.4579 296.51803 296.51803 23858.851 23858.851 -3480.2599 -3480.2599 Loop time of 23.5412 on 1 procs for 1000 steps with 2000 atoms Performance: 3.670 ns/day, 6.539 hours/ns, 42.479 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.292 | 23.292 | 23.292 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072752 | 0.072752 | 0.072752 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14111 | 0.14111 | 0.14111 | 0.0 | 0.60 Other | | 0.03491 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752190 ave 752190 max 752190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752190 Ave neighs/atom = 376.095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.046763494752, Press = -1.31881304856777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8106.8403 -8106.8403 -8183.4579 -8183.4579 296.51803 296.51803 23858.851 23858.851 -3480.2599 -3480.2599 18000 -8110.3195 -8110.3195 -8185.0857 -8185.0857 289.35304 289.35304 23823.111 23823.111 -1259.7154 -1259.7154 Loop time of 21.9354 on 1 procs for 1000 steps with 2000 atoms Performance: 3.939 ns/day, 6.093 hours/ns, 45.588 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.671 | 21.671 | 21.671 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072892 | 0.072892 | 0.072892 | 0.0 | 0.33 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.17347 | 0.17347 | 0.17347 | 0.0 | 0.79 Other | | 0.01818 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 751076 ave 751076 max 751076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 751076 Ave neighs/atom = 375.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.099829883844, Press = -3.53110080607567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8110.3195 -8110.3195 -8185.0857 -8185.0857 289.35304 289.35304 23823.111 23823.111 -1259.7154 -1259.7154 19000 -8106.709 -8106.709 -8181.8323 -8181.8323 290.73471 290.73471 23806.791 23806.791 283.03417 283.03417 Loop time of 22.8616 on 1 procs for 1000 steps with 2000 atoms Performance: 3.779 ns/day, 6.350 hours/ns, 43.741 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.608 | 22.608 | 22.608 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085442 | 0.085442 | 0.085442 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12356 | 0.12356 | 0.12356 | 0.0 | 0.54 Other | | 0.04416 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753872 ave 753872 max 753872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753872 Ave neighs/atom = 376.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.274519347707, Press = 1.12259610278462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8106.709 -8106.709 -8181.8323 -8181.8323 290.73471 290.73471 23806.791 23806.791 283.03417 283.03417 20000 -8106.8232 -8106.8232 -8183.5013 -8183.5013 296.75221 296.75221 23796.822 23796.822 868.28297 868.28297 Loop time of 20.6955 on 1 procs for 1000 steps with 2000 atoms Performance: 4.175 ns/day, 5.749 hours/ns, 48.320 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.481 | 20.481 | 20.481 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072925 | 0.072925 | 0.072925 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12374 | 0.12374 | 0.12374 | 0.0 | 0.60 Other | | 0.01825 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753958 ave 753958 max 753958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753958 Ave neighs/atom = 376.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.349856595969, Press = 2.33509875833914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8106.8232 -8106.8232 -8183.5013 -8183.5013 296.75221 296.75221 23796.822 23796.822 868.28297 868.28297 21000 -8110.1808 -8110.1808 -8186.7918 -8186.7918 296.49252 296.49252 23777.209 23777.209 1740.4434 1740.4434 Loop time of 23.2358 on 1 procs for 1000 steps with 2000 atoms Performance: 3.718 ns/day, 6.454 hours/ns, 43.037 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.955 | 22.955 | 22.955 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11355 | 0.11355 | 0.11355 | 0.0 | 0.49 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.64 Other | | 0.0181 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755636 ave 755636 max 755636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755636 Ave neighs/atom = 377.818 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.479853585759, Press = 3.05965517165084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8110.1808 -8110.1808 -8186.7918 -8186.7918 296.49252 296.49252 23777.209 23777.209 1740.4434 1740.4434 22000 -8109.564 -8109.564 -8185.2022 -8185.2022 292.72774 292.72774 23757.652 23757.652 3288.4978 3288.4978 Loop time of 24.3205 on 1 procs for 1000 steps with 2000 atoms Performance: 3.553 ns/day, 6.756 hours/ns, 41.118 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.059 | 24.059 | 24.059 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085158 | 0.085158 | 0.085158 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15813 | 0.15813 | 0.15813 | 0.0 | 0.65 Other | | 0.01807 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756664 ave 756664 max 756664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756664 Ave neighs/atom = 378.332 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.304832147877, Press = 5.60203777204957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8109.564 -8109.564 -8185.2022 -8185.2022 292.72774 292.72774 23757.652 23757.652 3288.4978 3288.4978 23000 -8107.6193 -8107.6193 -8184.4803 -8184.4803 297.46005 297.46005 23766.784 23766.784 2866.0748 2866.0748 Loop time of 20.8524 on 1 procs for 1000 steps with 2000 atoms Performance: 4.143 ns/day, 5.792 hours/ns, 47.956 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.619 | 20.619 | 20.619 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072424 | 0.072424 | 0.072424 | 0.0 | 0.35 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13595 | 0.13595 | 0.13595 | 0.0 | 0.65 Other | | 0.02531 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758020 ave 758020 max 758020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758020 Ave neighs/atom = 379.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.323278637774, Press = 7.53063542247625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8107.6193 -8107.6193 -8184.4803 -8184.4803 297.46005 297.46005 23766.784 23766.784 2866.0748 2866.0748 24000 -8104.7045 -8104.7045 -8181.3526 -8181.3526 296.63644 296.63644 23809.344 23809.344 315.62526 315.62526 Loop time of 25.3125 on 1 procs for 1000 steps with 2000 atoms Performance: 3.413 ns/day, 7.031 hours/ns, 39.506 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.049 | 25.049 | 25.049 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10929 | 0.10929 | 0.10929 | 0.0 | 0.43 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13593 | 0.13593 | 0.13593 | 0.0 | 0.54 Other | | 0.01834 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757508 ave 757508 max 757508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757508 Ave neighs/atom = 378.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.354605203435, Press = 5.08781483894405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8104.7045 -8104.7045 -8181.3526 -8181.3526 296.63644 296.63644 23809.344 23809.344 315.62526 315.62526 25000 -8110.7854 -8110.7854 -8185.5016 -8185.5016 289.15942 289.15942 23810.99 23810.99 -470.14303 -470.14303 Loop time of 23.186 on 1 procs for 1000 steps with 2000 atoms Performance: 3.726 ns/day, 6.441 hours/ns, 43.130 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.937 | 22.937 | 22.937 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073189 | 0.073189 | 0.073189 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15688 | 0.15688 | 0.15688 | 0.0 | 0.68 Other | | 0.01842 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754430 ave 754430 max 754430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754430 Ave neighs/atom = 377.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.420610823198, Press = 4.01036873750198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8110.7854 -8110.7854 -8185.5016 -8185.5016 289.15942 289.15942 23810.99 23810.99 -470.14303 -470.14303 26000 -8109.9501 -8109.9501 -8185.227 -8185.227 291.32933 291.32933 23820.174 23820.174 -1067.8843 -1067.8843 Loop time of 23.2277 on 1 procs for 1000 steps with 2000 atoms Performance: 3.720 ns/day, 6.452 hours/ns, 43.052 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.99 | 22.99 | 22.99 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071393 | 0.071393 | 0.071393 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1356 | 0.1356 | 0.1356 | 0.0 | 0.58 Other | | 0.03093 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754592 ave 754592 max 754592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754592 Ave neighs/atom = 377.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.367996278891, Press = 3.5797309797184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8109.9501 -8109.9501 -8185.227 -8185.227 291.32933 291.32933 23820.174 23820.174 -1067.8843 -1067.8843 27000 -8109.0283 -8109.0283 -8185.6092 -8185.6092 296.37609 296.37609 23844.078 23844.078 -2707.1711 -2707.1711 Loop time of 21.4528 on 1 procs for 1000 steps with 2000 atoms Performance: 4.027 ns/day, 5.959 hours/ns, 46.614 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.211 | 21.211 | 21.211 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072973 | 0.072973 | 0.072973 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1247 | 0.1247 | 0.1247 | 0.0 | 0.58 Other | | 0.04448 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753914 ave 753914 max 753914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753914 Ave neighs/atom = 376.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.379237277972, Press = 1.52294123570619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8109.0283 -8109.0283 -8185.6092 -8185.6092 296.37609 296.37609 23844.078 23844.078 -2707.1711 -2707.1711 28000 -8108.8496 -8108.8496 -8183.9837 -8183.9837 290.77684 290.77684 23846.681 23846.681 -2716.7459 -2716.7459 Loop time of 19.1991 on 1 procs for 1000 steps with 2000 atoms Performance: 4.500 ns/day, 5.333 hours/ns, 52.086 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.989 | 18.989 | 18.989 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071545 | 0.071545 | 0.071545 | 0.0 | 0.37 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.63 Other | | 0.01791 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752314 ave 752314 max 752314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752314 Ave neighs/atom = 376.157 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.257158334559, Press = -0.68472008603959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8108.8496 -8108.8496 -8183.9837 -8183.9837 290.77684 290.77684 23846.681 23846.681 -2716.7459 -2716.7459 29000 -8110.6444 -8110.6444 -8185.1266 -8185.1266 288.25359 288.25359 23815.317 23815.317 -764.53436 -764.53436 Loop time of 21.7023 on 1 procs for 1000 steps with 2000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.078 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.463 | 21.463 | 21.463 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07256 | 0.07256 | 0.07256 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.69 Other | | 0.01792 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8739 ave 8739 max 8739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 751850 ave 751850 max 751850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 751850 Ave neighs/atom = 375.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.246167477947, Press = -0.450548533715435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8110.6444 -8110.6444 -8185.1266 -8185.1266 288.25359 288.25359 23815.317 23815.317 -764.53436 -764.53436 30000 -8105.8269 -8105.8269 -8182.6933 -8182.6933 297.48063 297.48063 23803.171 23803.171 567.94582 567.94582 Loop time of 20.3167 on 1 procs for 1000 steps with 2000 atoms Performance: 4.253 ns/day, 5.644 hours/ns, 49.221 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.098 | 20.098 | 20.098 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072443 | 0.072443 | 0.072443 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12324 | 0.12324 | 0.12324 | 0.0 | 0.61 Other | | 0.02298 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754088 ave 754088 max 754088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754088 Ave neighs/atom = 377.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23807.4717407136 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0