# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.167413122951984*${_u_distance} variable latticeconst_converted equal 3.167413122951984*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16741312295198 Lattice spacing in x,y,z = 3.1674131 3.1674131 3.1674131 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.674131 31.674131 31.674131) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ParkFellingerLenosky_2012_Mo__MO_269937397263_000 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31777.0908166668 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0908166668/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0908166668/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0908166668/(1*1*${_u_distance}) variable V0_metal equal 31777.0908166668/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31777.0908166668*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31777.0908166668 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13548.672 -13548.672 -13634.755 -13634.755 333.15 333.15 31777.091 31777.091 2893.4614 2893.4614 1000 -13461.504 -13461.504 -13546.785 -13546.785 330.04499 330.04499 31915.297 31915.297 3052.2309 3052.2309 Loop time of 234.608 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.169 hours/ns, 4.262 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.36 | 234.36 | 234.36 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02608 | 0.02608 | 0.02608 | 0.0 | 0.01 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.19161 | 0.19161 | 0.19161 | 0.0 | 0.08 Other | | 0.03147 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13461.504 -13461.504 -13546.785 -13546.785 330.04499 330.04499 31915.297 31915.297 3052.2309 3052.2309 2000 -13459.652 -13459.652 -13542.417 -13542.417 320.30969 320.30969 31929.937 31929.937 1918.908 1918.908 Loop time of 221.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.390 ns/day, 61.584 hours/ns, 4.511 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.44 | 221.44 | 221.44 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05855 | 0.05855 | 0.05855 | 0.0 | 0.03 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.19819 | 0.19819 | 0.19819 | 0.0 | 0.09 Other | | 0.0116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472.00 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269778.0 ave 269778 max 269778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269778 Ave neighs/atom = 134.88900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13459.652 -13459.652 -13542.417 -13542.417 320.30969 320.30969 31929.937 31929.937 1918.908 1918.908 3000 -13463.403 -13463.403 -13551.63 -13551.63 341.4502 341.4502 31946.389 31946.389 -160.49546 -160.49546 Loop time of 218.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.395 ns/day, 60.764 hours/ns, 4.571 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.51 | 218.51 | 218.51 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028125 | 0.028125 | 0.028125 | 0.0 | 0.01 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.19744 | 0.19744 | 0.19744 | 0.0 | 0.09 Other | | 0.01159 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4465.00 ave 4465 max 4465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269186.0 ave 269186 max 269186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269186 Ave neighs/atom = 134.59300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13463.403 -13463.403 -13551.63 -13551.63 341.4502 341.4502 31946.389 31946.389 -160.49546 -160.49546 4000 -13458.455 -13458.455 -13550.72 -13550.72 357.07538 357.07538 31955.593 31955.593 -425.74918 -425.74918 Loop time of 229.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.744 hours/ns, 4.358 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.29 | 229.29 | 229.29 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028339 | 0.028339 | 0.028339 | 0.0 | 0.01 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.12645 | 0.12645 | 0.12645 | 0.0 | 0.06 Other | | 0.03149 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455.00 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269814.0 ave 269814 max 269814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269814 Ave neighs/atom = 134.90700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13458.455 -13458.455 -13550.72 -13550.72 357.07538 357.07538 31955.593 31955.593 -425.74918 -425.74918 5000 -13462.755 -13462.755 -13545.512 -13545.512 320.28058 320.28058 31925.286 31925.286 2642.7982 2642.7982 Loop time of 213.503 on 1 procs for 1000 steps with 2000 atoms Performance: 0.405 ns/day, 59.306 hours/ns, 4.684 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.32 | 213.32 | 213.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048191 | 0.048191 | 0.048191 | 0.0 | 0.02 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12746 | 0.12746 | 0.12746 | 0.0 | 0.06 Other | | 0.01146 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4412.00 ave 4412 max 4412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269724.0 ave 269724 max 269724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269724 Ave neighs/atom = 134.86200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 326.955702590632, Press = -580.213475904371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13462.755 -13462.755 -13545.512 -13545.512 320.28058 320.28058 31925.286 31925.286 2642.7982 2642.7982 6000 -13460.443 -13460.443 -13547.334 -13547.334 336.27804 336.27804 31929.348 31929.348 1748.0643 1748.0643 Loop time of 187.298 on 1 procs for 1000 steps with 2000 atoms Performance: 0.461 ns/day, 52.027 hours/ns, 5.339 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.05 | 187.05 | 187.05 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068085 | 0.068085 | 0.068085 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.16722 | 0.16722 | 0.16722 | 0.0 | 0.09 Other | | 0.01146 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483.00 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269708.0 ave 269708 max 269708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269708 Ave neighs/atom = 134.85400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.944462458185, Press = -83.2053504246885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13460.443 -13460.443 -13547.334 -13547.334 336.27804 336.27804 31929.348 31929.348 1748.0643 1748.0643 7000 -13463.815 -13463.815 -13554.216 -13554.216 349.85881 349.85881 31942.536 31942.536 -95.530743 -95.530743 Loop time of 190.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.453 ns/day, 53.036 hours/ns, 5.238 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.74 | 190.74 | 190.74 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048515 | 0.048515 | 0.048515 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.13253 | 0.13253 | 0.13253 | 0.0 | 0.07 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486.00 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269854.0 ave 269854 max 269854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269854 Ave neighs/atom = 134.92700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.656696574859, Press = -15.7798835059213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13463.815 -13463.815 -13554.216 -13554.216 349.85881 349.85881 31942.536 31942.536 -95.530743 -95.530743 8000 -13461.112 -13461.112 -13544.623 -13544.623 323.19573 323.19573 31951.978 31951.978 140.90475 140.90475 Loop time of 182.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.473 ns/day, 50.766 hours/ns, 5.472 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.52 | 182.52 | 182.52 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029051 | 0.029051 | 0.029051 | 0.0 | 0.02 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.17457 | 0.17457 | 0.17457 | 0.0 | 0.10 Other | | 0.03141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4468.00 ave 4468 max 4468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270070.0 ave 270070 max 270070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270070 Ave neighs/atom = 135.03500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.577892210566, Press = -9.55042128005011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13461.112 -13461.112 -13544.623 -13544.623 323.19573 323.19573 31951.978 31951.978 140.90475 140.90475 9000 -13465.424 -13465.424 -13549.192 -13549.192 324.19047 324.19047 31964.088 31964.088 -1181.0207 -1181.0207 Loop time of 179.637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.481 ns/day, 49.899 hours/ns, 5.567 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.39 | 179.39 | 179.39 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028169 | 0.028169 | 0.028169 | 0.0 | 0.02 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.21082 | 0.21082 | 0.21082 | 0.0 | 0.12 Other | | 0.01144 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477.00 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269468.0 ave 269468 max 269468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269468 Ave neighs/atom = 134.73400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.515480246208, Press = -10.782342513707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13465.424 -13465.424 -13549.192 -13549.192 324.19047 324.19047 31964.088 31964.088 -1181.0207 -1181.0207 10000 -13458.808 -13458.808 -13543.405 -13543.405 327.40017 327.40017 31968.744 31968.744 -914.26116 -914.26116 Loop time of 171.188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.505 ns/day, 47.552 hours/ns, 5.842 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.95 | 170.95 | 170.95 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068315 | 0.068315 | 0.068315 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.16151 | 0.16151 | 0.16151 | 0.0 | 0.09 Other | | 0.01178 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4462.00 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269700.0 ave 269700 max 269700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269700 Ave neighs/atom = 134.85000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.891509673891, Press = -0.879978995302613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13458.808 -13458.808 -13543.405 -13543.405 327.40017 327.40017 31968.744 31968.744 -914.26116 -914.26116 11000 -13462.764 -13462.764 -13541.917 -13541.917 306.32999 306.32999 31978.396 31978.396 -1766.8817 -1766.8817 Loop time of 167.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.517 ns/day, 46.416 hours/ns, 5.984 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.95 | 166.95 | 166.95 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028257 | 0.028257 | 0.028257 | 0.0 | 0.02 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.11184 | 0.11184 | 0.11184 | 0.0 | 0.07 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478.00 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269236.0 ave 269236 max 269236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269236 Ave neighs/atom = 134.61800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.206069537961, Press = -5.8415043187362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13462.764 -13462.764 -13541.917 -13541.917 306.32999 306.32999 31978.396 31978.396 -1766.8817 -1766.8817 12000 -13460.001 -13460.001 -13539.404 -13539.404 307.29812 307.29812 31993.7 31993.7 -2512.4108 -2512.4108 Loop time of 166.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.519 ns/day, 46.216 hours/ns, 6.010 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.25 | 166.25 | 166.25 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02772 | 0.02772 | 0.02772 | 0.0 | 0.02 Output | 7.24e-05 | 7.24e-05 | 7.24e-05 | 0.0 | 0.00 Modify | 0.091838 | 0.091838 | 0.091838 | 0.0 | 0.06 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4411.00 ave 4411 max 4411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269038.0 ave 269038 max 269038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269038 Ave neighs/atom = 134.51900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.447193362985, Press = -10.1268888512071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13460.001 -13460.001 -13539.404 -13539.404 307.29812 307.29812 31993.7 31993.7 -2512.4108 -2512.4108 13000 -13463.388 -13463.388 -13549.9 -13549.9 334.80982 334.80982 31965.051 31965.051 -1053.4968 -1053.4968 Loop time of 161.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.534 ns/day, 44.952 hours/ns, 6.179 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.66 | 161.66 | 161.66 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048373 | 0.048373 | 0.048373 | 0.0 | 0.03 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.11167 | 0.11167 | 0.11167 | 0.0 | 0.07 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513.00 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268692.0 ave 268692 max 268692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268692 Ave neighs/atom = 134.34600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.574287218325, Press = -2.84334099472559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13463.388 -13463.388 -13549.9 -13549.9 334.80982 334.80982 31965.051 31965.051 -1053.4968 -1053.4968 14000 -13457.817 -13457.817 -13545.349 -13545.349 338.75843 338.75843 31986.919 31986.919 -2593.5769 -2593.5769 Loop time of 170.014 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.226 hours/ns, 5.882 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.81 | 169.81 | 169.81 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078125 | 0.078125 | 0.078125 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.091836 | 0.091836 | 0.091836 | 0.0 | 0.05 Other | | 0.03138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4452.00 ave 4452 max 4452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269510.0 ave 269510 max 269510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269510 Ave neighs/atom = 134.75500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.670656539454, Press = -0.899118279592703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13457.817 -13457.817 -13545.349 -13545.349 338.75843 338.75843 31986.919 31986.919 -2593.5769 -2593.5769 15000 -13461.569 -13461.569 -13545.488 -13545.488 324.77273 324.77273 31986.471 31986.471 -2413.4894 -2413.4894 Loop time of 166.218 on 1 procs for 1000 steps with 2000 atoms Performance: 0.520 ns/day, 46.172 hours/ns, 6.016 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.08 | 166.08 | 166.08 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028048 | 0.028048 | 0.028048 | 0.0 | 0.02 Output | 5.32e-05 | 5.32e-05 | 5.32e-05 | 0.0 | 0.00 Modify | 0.095148 | 0.095148 | 0.095148 | 0.0 | 0.06 Other | | 0.01278 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458.00 ave 4458 max 4458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269326.0 ave 269326 max 269326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269326 Ave neighs/atom = 134.66300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.986402050355, Press = 1.21507337758357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13461.569 -13461.569 -13545.488 -13545.488 324.77273 324.77273 31986.471 31986.471 -2413.4894 -2413.4894 16000 -13464.086 -13464.086 -13547.644 -13547.644 323.37976 323.37976 31971.387 31971.387 -1826.0798 -1826.0798 Loop time of 162.29 on 1 procs for 1000 steps with 2000 atoms Performance: 0.532 ns/day, 45.081 hours/ns, 6.162 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.13 | 162.13 | 162.13 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028197 | 0.028197 | 0.028197 | 0.0 | 0.02 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11621 | 0.11621 | 0.11621 | 0.0 | 0.07 Other | | 0.01134 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483.00 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269200.0 ave 269200 max 269200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269200 Ave neighs/atom = 134.60000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.962231265025, Press = -1.22521764595736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13464.086 -13464.086 -13547.644 -13547.644 323.37976 323.37976 31971.387 31971.387 -1826.0798 -1826.0798 17000 -13461.607 -13461.607 -13550.561 -13550.561 344.26409 344.26409 31958.491 31958.491 -731.99266 -731.99266 Loop time of 167.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.516 ns/day, 46.481 hours/ns, 5.976 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.18 | 167.18 | 167.18 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028136 | 0.028136 | 0.028136 | 0.0 | 0.02 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.10819 | 0.10819 | 0.10819 | 0.0 | 0.06 Other | | 0.01152 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4463.00 ave 4463 max 4463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269334.0 ave 269334 max 269334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269334 Ave neighs/atom = 134.66700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.908822641302, Press = 0.327565128440289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13461.607 -13461.607 -13550.561 -13550.561 344.26409 344.26409 31958.491 31958.491 -731.99266 -731.99266 18000 -13460.958 -13460.958 -13544.47 -13544.47 323.20218 323.20218 31966.274 31966.274 -986.84691 -986.84691 Loop time of 158.122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.546 ns/day, 43.923 hours/ns, 6.324 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.9 | 157.9 | 157.9 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028968 | 0.028968 | 0.028968 | 0.0 | 0.02 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.18267 | 0.18267 | 0.18267 | 0.0 | 0.12 Other | | 0.01141 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520.00 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269692.0 ave 269692 max 269692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269692 Ave neighs/atom = 134.84600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.845422773772, Press = 1.18002726870054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13460.958 -13460.958 -13544.47 -13544.47 323.20218 323.20218 31966.274 31966.274 -986.84691 -986.84691 19000 -13465.534 -13465.534 -13549.751 -13549.751 325.93019 325.93019 31982.741 31982.741 -2677.5127 -2677.5127 Loop time of 192.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.607 hours/ns, 5.182 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.74 | 192.74 | 192.74 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047709 | 0.047709 | 0.047709 | 0.0 | 0.02 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.18314 | 0.18314 | 0.18314 | 0.0 | 0.09 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481.00 ave 4481 max 4481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269252.0 ave 269252 max 269252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269252 Ave neighs/atom = 134.62600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.715185174714, Press = 2.82287437276938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13465.534 -13465.534 -13549.751 -13549.751 325.93019 325.93019 31982.741 31982.741 -2677.5127 -2677.5127 20000 -13459.735 -13459.735 -13544.93 -13544.93 329.71481 329.71481 31987.996 31987.996 -2599.7362 -2599.7362 Loop time of 215.025 on 1 procs for 1000 steps with 2000 atoms Performance: 0.402 ns/day, 59.729 hours/ns, 4.651 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.78 | 214.78 | 214.78 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047793 | 0.047793 | 0.047793 | 0.0 | 0.02 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.18154 | 0.18154 | 0.18154 | 0.0 | 0.08 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484.00 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269286.0 ave 269286 max 269286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269286 Ave neighs/atom = 134.64300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.693495235153, Press = 3.18534876448605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13459.735 -13459.735 -13544.93 -13544.93 329.71481 329.71481 31987.996 31987.996 -2599.7362 -2599.7362 21000 -13463.034 -13463.034 -13545.331 -13545.331 318.50027 318.50027 31981.762 31981.762 -2271.1873 -2271.1873 Loop time of 214.991 on 1 procs for 1000 steps with 2000 atoms Performance: 0.402 ns/day, 59.720 hours/ns, 4.651 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.78 | 214.78 | 214.78 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027344 | 0.027344 | 0.027344 | 0.0 | 0.01 Output | 5.54e-05 | 5.54e-05 | 5.54e-05 | 0.0 | 0.00 Modify | 0.17082 | 0.17082 | 0.17082 | 0.0 | 0.08 Other | | 0.01108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4401.00 ave 4401 max 4401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269280.0 ave 269280 max 269280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269280 Ave neighs/atom = 134.64000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.914122175452, Press = 2.39396641855839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13463.034 -13463.034 -13545.331 -13545.331 318.50027 318.50027 31981.762 31981.762 -2271.1873 -2271.1873 22000 -13460.666 -13460.666 -13545.343 -13545.343 327.70889 327.70889 31965.157 31965.157 -866.59646 -866.59646 Loop time of 208.433 on 1 procs for 1000 steps with 2000 atoms Performance: 0.415 ns/day, 57.898 hours/ns, 4.798 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.26 | 208.26 | 208.26 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068232 | 0.068232 | 0.068232 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.090374 | 0.090374 | 0.090374 | 0.0 | 0.04 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4497.00 ave 4497 max 4497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269118.0 ave 269118 max 269118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269118 Ave neighs/atom = 134.55900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.95436811527, Press = 1.57278262049708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13460.666 -13460.666 -13545.343 -13545.343 327.70889 327.70889 31965.157 31965.157 -866.59646 -866.59646 23000 -13459.677 -13459.677 -13549.387 -13549.387 347.18763 347.18763 31951.967 31951.967 32.74775 32.74775 Loop time of 193.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.447 ns/day, 53.717 hours/ns, 5.171 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.19 | 193.19 | 193.19 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047588 | 0.047588 | 0.047588 | 0.0 | 0.02 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.1362 | 0.1362 | 0.1362 | 0.0 | 0.07 Other | | 0.01139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459.00 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269290.0 ave 269290 max 269290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269290 Ave neighs/atom = 134.64500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.066765158647, Press = 0.950036435680507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13459.677 -13459.677 -13549.387 -13549.387 347.18763 347.18763 31951.967 31951.967 32.74775 32.74775 24000 -13465.601 -13465.601 -13550.189 -13550.189 327.36513 327.36513 31934.485 31934.485 805.29657 805.29657 Loop time of 199.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.357 hours/ns, 5.018 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.11 | 199.11 | 199.11 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070325 | 0.070325 | 0.070325 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.095349 | 0.095349 | 0.095349 | 0.0 | 0.05 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4463.00 ave 4463 max 4463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269812.0 ave 269812 max 269812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269812 Ave neighs/atom = 134.90600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.081380106531, Press = 2.40803628774095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13465.601 -13465.601 -13550.189 -13550.189 327.36513 327.36513 31934.485 31934.485 805.29657 805.29657 25000 -13460.883 -13460.883 -13544.692 -13544.692 324.35128 324.35128 31935.618 31935.618 1556.3119 1556.3119 Loop time of 247.744 on 1 procs for 1000 steps with 2000 atoms Performance: 0.349 ns/day, 68.818 hours/ns, 4.036 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.55 | 247.55 | 247.55 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068148 | 0.068148 | 0.068148 | 0.0 | 0.03 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.11065 | 0.11065 | 0.11065 | 0.0 | 0.04 Other | | 0.01108 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518.00 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269696.0 ave 269696 max 269696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269696 Ave neighs/atom = 134.84800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.044435469868, Press = 2.63666208800335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13460.883 -13460.883 -13544.692 -13544.692 324.35128 324.35128 31935.618 31935.618 1556.3119 1556.3119 26000 -13461.527 -13461.527 -13546.119 -13546.119 327.37716 327.37716 31929.102 31929.102 1991.5883 1991.5883 Loop time of 250.24 on 1 procs for 1000 steps with 2000 atoms Performance: 0.345 ns/day, 69.511 hours/ns, 3.996 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.98 | 249.98 | 249.98 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061087 | 0.061087 | 0.061087 | 0.0 | 0.02 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.19 | 0.19 | 0.19 | 0.0 | 0.08 Other | | 0.01094 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4462.00 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269426.0 ave 269426 max 269426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269426 Ave neighs/atom = 134.71300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.071879931927, Press = 5.52939590873459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13461.527 -13461.527 -13546.119 -13546.119 327.37716 327.37716 31929.102 31929.102 1991.5883 1991.5883 27000 -13461.753 -13461.753 -13545.356 -13545.356 323.55282 323.55282 31933.747 31933.747 1624.5557 1624.5557 Loop time of 256.498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.337 ns/day, 71.249 hours/ns, 3.899 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.33 | 256.33 | 256.33 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027467 | 0.027467 | 0.027467 | 0.0 | 0.01 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.13081 | 0.13081 | 0.13081 | 0.0 | 0.05 Other | | 0.0109 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4498.00 ave 4498 max 4498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269542.0 ave 269542 max 269542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269542 Ave neighs/atom = 134.77100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.041103352555, Press = 3.476833710432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13461.753 -13461.753 -13545.356 -13545.356 323.55282 323.55282 31933.747 31933.747 1624.5557 1624.5557 28000 -13462.155 -13462.155 -13549.596 -13549.596 338.40342 338.40342 31941.796 31941.796 686.83497 686.83497 Loop time of 252.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.343 ns/day, 70.028 hours/ns, 3.967 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.79 | 251.79 | 251.79 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04751 | 0.04751 | 0.04751 | 0.0 | 0.02 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.20745 | 0.20745 | 0.20745 | 0.0 | 0.08 Other | | 0.05138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490.00 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269504.0 ave 269504 max 269504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269504 Ave neighs/atom = 134.75200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.982313747979, Press = 1.80130129399357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13462.155 -13462.155 -13549.596 -13549.596 338.40342 338.40342 31941.796 31941.796 686.83497 686.83497 29000 -13464.147 -13464.147 -13550.568 -13550.568 334.45697 334.45697 31938.492 31938.492 501.53428 501.53428 Loop time of 258.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.848 hours/ns, 3.866 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.33 | 258.33 | 258.33 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067707 | 0.067707 | 0.067707 | 0.0 | 0.03 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.24219 | 0.24219 | 0.24219 | 0.0 | 0.09 Other | | 0.01103 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518.00 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269668.0 ave 269668 max 269668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269668 Ave neighs/atom = 134.83400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.896099531223, Press = 2.31030254266166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13464.147 -13464.147 -13550.568 -13550.568 334.45697 334.45697 31938.492 31938.492 501.53428 501.53428 30000 -13462.091 -13462.091 -13552.325 -13552.325 349.21502 349.21502 31931.423 31931.423 1225.1815 1225.1815 Loop time of 255.043 on 1 procs for 1000 steps with 2000 atoms Performance: 0.339 ns/day, 70.845 hours/ns, 3.921 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.87 | 254.87 | 254.87 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027527 | 0.027527 | 0.027527 | 0.0 | 0.01 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.13108 | 0.13108 | 0.13108 | 0.0 | 0.05 Other | | 0.01155 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4473.00 ave 4473 max 4473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269746.0 ave 269746 max 269746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269746 Ave neighs/atom = 134.87300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.926861831881, Press = 2.72477752945493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13462.091 -13462.091 -13552.325 -13552.325 349.21502 349.21502 31931.423 31931.423 1225.1815 1225.1815 31000 -13459.758 -13459.758 -13546.283 -13546.283 334.86152 334.86152 31927.603 31927.603 1946.2092 1946.2092 Loop time of 233.079 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.744 hours/ns, 4.290 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.84 | 232.84 | 232.84 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06728 | 0.06728 | 0.06728 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.16082 | 0.16082 | 0.16082 | 0.0 | 0.07 Other | | 0.01096 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459.00 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269922.0 ave 269922 max 269922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269922 Ave neighs/atom = 134.96100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.907426578482, Press = 2.92292288118591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13459.758 -13459.758 -13546.283 -13546.283 334.86152 334.86152 31927.603 31927.603 1946.2092 1946.2092 32000 -13464.439 -13464.439 -13549.32 -13549.32 328.49943 328.49943 31916.624 31916.624 2381.1642 2381.1642 Loop time of 215.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.401 ns/day, 59.792 hours/ns, 4.646 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.04 | 215.04 | 215.04 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026982 | 0.026982 | 0.026982 | 0.0 | 0.01 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.17358 | 0.17358 | 0.17358 | 0.0 | 0.08 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4454.00 ave 4454 max 4454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269692.0 ave 269692 max 269692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269692 Ave neighs/atom = 134.84600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.815725213189, Press = 2.61144248872149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13464.439 -13464.439 -13549.32 -13549.32 328.49943 328.49943 31916.624 31916.624 2381.1642 2381.1642 33000 -13459.674 -13459.674 -13545.113 -13545.113 330.6593 330.6593 31925.854 31925.854 2256.2346 2256.2346 Loop time of 214.196 on 1 procs for 1000 steps with 2000 atoms Performance: 0.403 ns/day, 59.499 hours/ns, 4.669 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.99 | 213.99 | 213.99 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067383 | 0.067383 | 0.067383 | 0.0 | 0.03 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.1105 | 0.1105 | 0.1105 | 0.0 | 0.05 Other | | 0.03101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477.00 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269774.0 ave 269774 max 269774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269774 Ave neighs/atom = 134.88700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.79576412435, Press = 2.15537245024449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13459.674 -13459.674 -13545.113 -13545.113 330.6593 330.6593 31925.854 31925.854 2256.2346 2256.2346 34000 -13461.249 -13461.249 -13546.765 -13546.765 330.95447 330.95447 31949.5 31949.5 191.65287 191.65287 Loop time of 200.918 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.811 hours/ns, 4.977 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.65 | 200.65 | 200.65 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027231 | 0.027231 | 0.027231 | 0.0 | 0.01 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.22993 | 0.22993 | 0.22993 | 0.0 | 0.11 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467.00 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269684.0 ave 269684 max 269684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269684 Ave neighs/atom = 134.84200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.800294175354, Press = 1.50634539714724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13461.249 -13461.249 -13546.765 -13546.765 330.95447 330.95447 31949.5 31949.5 191.65287 191.65287 35000 -13461.838 -13461.838 -13547.659 -13547.659 332.1391 332.1391 31950.127 31950.127 209.36535 209.36535 Loop time of 205.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 57.003 hours/ns, 4.873 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205 | 205 | 205 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047095 | 0.047095 | 0.047095 | 0.0 | 0.02 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.15184 | 0.15184 | 0.15184 | 0.0 | 0.07 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4416.00 ave 4416 max 4416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269526.0 ave 269526 max 269526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269526 Ave neighs/atom = 134.76300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.882343265623, Press = 0.647135080254411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13461.838 -13461.838 -13547.659 -13547.659 332.1391 332.1391 31950.127 31950.127 209.36535 209.36535 36000 -13457.898 -13457.898 -13546.616 -13546.616 343.34829 343.34829 31945.892 31945.892 812.20948 812.20948 Loop time of 192.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.599 hours/ns, 5.183 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.81 | 192.81 | 192.81 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027324 | 0.027324 | 0.027324 | 0.0 | 0.01 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.11035 | 0.11035 | 0.11035 | 0.0 | 0.06 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478.00 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269476.0 ave 269476 max 269476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269476 Ave neighs/atom = 134.73800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.961965776901, Press = 0.847217122094754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13457.898 -13457.898 -13546.616 -13546.616 343.34829 343.34829 31945.892 31945.892 812.20948 812.20948 37000 -13461.141 -13461.141 -13548.777 -13548.777 339.15988 339.15988 31930.026 31930.026 1652.3094 1652.3094 Loop time of 191.7 on 1 procs for 1000 steps with 2000 atoms Performance: 0.451 ns/day, 53.250 hours/ns, 5.216 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.5 | 191.5 | 191.5 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027161 | 0.027161 | 0.027161 | 0.0 | 0.01 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.16032 | 0.16032 | 0.16032 | 0.0 | 0.08 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4416.00 ave 4416 max 4416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269640.0 ave 269640 max 269640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269640 Ave neighs/atom = 134.82000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.081006534323, Press = 0.432522139370237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13461.141 -13461.141 -13548.777 -13548.777 339.15988 339.15988 31930.026 31930.026 1652.3094 1652.3094 38000 -13462.861 -13462.861 -13551.158 -13551.158 341.71903 341.71903 31943.268 31943.268 331.03465 331.03465 Loop time of 197.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.921 hours/ns, 5.058 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.53 | 197.53 | 197.53 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027424 | 0.027424 | 0.027424 | 0.0 | 0.01 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.08 Other | | 0.0111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471.00 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269856.0 ave 269856 max 269856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269856 Ave neighs/atom = 134.92800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.107953097385, Press = -0.272012387480366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13462.861 -13462.861 -13551.158 -13551.158 341.71903 341.71903 31943.268 31943.268 331.03465 331.03465 39000 -13460.535 -13460.535 -13546.186 -13546.186 331.47696 331.47696 31925.594 31925.594 2265.9384 2265.9384 Loop time of 201.148 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.874 hours/ns, 4.971 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.98 | 200.98 | 200.98 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026939 | 0.026939 | 0.026939 | 0.0 | 0.01 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.13013 | 0.13013 | 0.13013 | 0.0 | 0.06 Other | | 0.0111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4468.00 ave 4468 max 4468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269866.0 ave 269866 max 269866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269866 Ave neighs/atom = 134.93300 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31951.779915661 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0