# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.303000025451184*${_u_distance} variable latticeconst_converted equal 3.303000025451184*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30300002545118 Lattice spacing in x,y,z = 3.3030000 3.3030000 3.3030000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.030000 33.030000 33.030000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 kim_interactions Ta #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_000 pair_coeff * * Ta #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36035.0999600026 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36035.0999600026/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36035.0999600026/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36035.0999600026/(1*1*${_u_distance}) variable V0_metal equal 36035.0999600026/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36035.0999600026*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36035.0999600026 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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 -16109.42 -16109.42 -16180 -16180 273.15 273.15 36035.1 36035.1 2092.0159 2092.0159 1000 -16040.03 -16040.03 -16113.748 -16113.748 285.29598 285.29598 36206.367 36206.367 3389.3446 3389.3446 Loop time of 42.8421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.017 ns/day, 11.901 hours/ns, 23.342 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 | 42.641 | 42.641 | 42.641 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064962 | 0.064962 | 0.064962 | 0.0 | 0.15 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.1256 | 0.1256 | 0.1256 | 0.0 | 0.29 Other | | 0.01063 | | | 0.02 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16040.03 -16040.03 -16113.748 -16113.748 285.29598 285.29598 36206.367 36206.367 3389.3446 3389.3446 2000 -16038.348 -16038.348 -16109.046 -16109.046 273.6083 273.6083 36294.062 36294.062 -422.87984 -422.87984 Loop time of 42.4158 on 1 procs for 1000 steps with 2000 atoms Performance: 2.037 ns/day, 11.782 hours/ns, 23.576 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.24 | 42.24 | 42.24 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02618 | 0.02618 | 0.02618 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.13685 | 0.13685 | 0.13685 | 0.0 | 0.32 Other | | 0.01302 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293.00 ave 4293 max 4293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265226.0 ave 265226 max 265226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265226 Ave neighs/atom = 132.61300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16038.348 -16038.348 -16109.046 -16109.046 273.6083 273.6083 36294.062 36294.062 -422.87984 -422.87984 3000 -16042.909 -16042.909 -16109.464 -16109.464 257.57393 257.57393 36302.019 36302.019 -787.59291 -787.59291 Loop time of 42.5022 on 1 procs for 1000 steps with 2000 atoms Performance: 2.033 ns/day, 11.806 hours/ns, 23.528 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.306 | 42.306 | 42.306 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086121 | 0.086121 | 0.086121 | 0.0 | 0.20 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.099211 | 0.099211 | 0.099211 | 0.0 | 0.23 Other | | 0.01084 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284.00 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264174.0 ave 264174 max 264174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264174 Ave neighs/atom = 132.08700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16042.909 -16042.909 -16109.464 -16109.464 257.57393 257.57393 36302.019 36302.019 -787.59291 -787.59291 4000 -16041.187 -16041.187 -16111.011 -16111.011 270.22361 270.22361 36280.974 36280.974 -33.062923 -33.062923 Loop time of 43.4462 on 1 procs for 1000 steps with 2000 atoms Performance: 1.989 ns/day, 12.068 hours/ns, 23.017 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.327 | 43.327 | 43.327 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02558 | 0.02558 | 0.02558 | 0.0 | 0.06 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.082881 | 0.082881 | 0.082881 | 0.0 | 0.19 Other | | 0.01062 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267.00 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263708.0 ave 263708 max 263708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263708 Ave neighs/atom = 131.85400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16041.187 -16041.187 -16111.011 -16111.011 270.22361 270.22361 36280.974 36280.974 -33.062923 -33.062923 5000 -16039.708 -16039.708 -16109.9 -16109.9 271.64999 271.64999 36268.833 36268.833 741.76844 741.76844 Loop time of 43.0863 on 1 procs for 1000 steps with 2000 atoms Performance: 2.005 ns/day, 11.968 hours/ns, 23.209 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.904 | 42.904 | 42.904 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046251 | 0.046251 | 0.046251 | 0.0 | 0.11 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.12466 | 0.12466 | 0.12466 | 0.0 | 0.29 Other | | 0.01106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264.00 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264434.0 ave 264434 max 264434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264434 Ave neighs/atom = 132.21700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 277.923649559722, Press = 26.0886733564264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16039.708 -16039.708 -16109.9 -16109.9 271.64999 271.64999 36268.833 36268.833 741.76844 741.76844 6000 -16041.022 -16041.022 -16111.857 -16111.857 274.13868 274.13868 36324.698 36324.698 -2268.5257 -2268.5257 Loop time of 38.5834 on 1 procs for 1000 steps with 2000 atoms Performance: 2.239 ns/day, 10.718 hours/ns, 25.918 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.436 | 38.436 | 38.436 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 0.07 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.29 Other | | 0.01099 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272.00 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264492.0 ave 264492 max 264492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264492 Ave neighs/atom = 132.24600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.245100531533, Press = 3.60600856035084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16041.022 -16041.022 -16111.857 -16111.857 274.13868 274.13868 36324.698 36324.698 -2268.5257 -2268.5257 7000 -16038.523 -16038.523 -16109.397 -16109.397 274.2883 274.2883 36270.806 36270.806 939.3509 939.3509 Loop time of 41.3181 on 1 procs for 1000 steps with 2000 atoms Performance: 2.091 ns/day, 11.477 hours/ns, 24.202 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.193 | 41.193 | 41.193 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025865 | 0.025865 | 0.025865 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.088488 | 0.088488 | 0.088488 | 0.0 | 0.21 Other | | 0.01088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4245.00 ave 4245 max 4245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263966.0 ave 263966 max 263966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263966 Ave neighs/atom = 131.98300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.936086714624, Press = -25.6225842975612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16038.523 -16038.523 -16109.397 -16109.397 274.2883 274.2883 36270.806 36270.806 939.3509 939.3509 8000 -16040.852 -16040.852 -16110.795 -16110.795 270.68587 270.68587 36272.21 36272.21 352.86312 352.86312 Loop time of 43.1116 on 1 procs for 1000 steps with 2000 atoms Performance: 2.004 ns/day, 11.975 hours/ns, 23.196 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.907 | 42.907 | 42.907 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075729 | 0.075729 | 0.075729 | 0.0 | 0.18 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10817 | 0.10817 | 0.10817 | 0.0 | 0.25 Other | | 0.02101 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273.00 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264398.0 ave 264398 max 264398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264398 Ave neighs/atom = 132.19900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.474149085368, Press = -6.74413209252245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16040.852 -16040.852 -16110.795 -16110.795 270.68587 270.68587 36272.21 36272.21 352.86312 352.86312 9000 -16041.341 -16041.341 -16110.863 -16110.863 269.05757 269.05757 36301.619 36301.619 -1066.8791 -1066.8791 Loop time of 42.0241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.056 ns/day, 11.673 hours/ns, 23.796 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.851 | 41.851 | 41.851 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025294 | 0.025294 | 0.025294 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.13083 | 0.13083 | 0.13083 | 0.0 | 0.31 Other | | 0.01689 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4226.00 ave 4226 max 4226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264338.0 ave 264338 max 264338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264338 Ave neighs/atom = 132.16900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.742656901912, Press = -9.16901733154516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16041.341 -16041.341 -16110.863 -16110.863 269.05757 269.05757 36301.619 36301.619 -1066.8791 -1066.8791 10000 -16040.956 -16040.956 -16112.506 -16112.506 276.90354 276.90354 36263.023 36263.023 557.1075 557.1075 Loop time of 44.0287 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.230 hours/ns, 22.712 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.882 | 43.882 | 43.882 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02568 | 0.02568 | 0.02568 | 0.0 | 0.06 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.1095 | 0.1095 | 0.1095 | 0.0 | 0.25 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4260.00 ave 4260 max 4260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264232.0 ave 264232 max 264232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264232 Ave neighs/atom = 132.11600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.574323944236, Press = -12.6374990378537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16040.956 -16040.956 -16112.506 -16112.506 276.90354 276.90354 36263.023 36263.023 557.1075 557.1075 11000 -16041.39 -16041.39 -16110.875 -16110.875 268.91483 268.91483 36237.043 36237.043 2290.7845 2290.7845 Loop time of 39.5205 on 1 procs for 1000 steps with 2000 atoms Performance: 2.186 ns/day, 10.978 hours/ns, 25.303 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.256 | 39.256 | 39.256 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045863 | 0.045863 | 0.045863 | 0.0 | 0.12 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.18815 | 0.18815 | 0.18815 | 0.0 | 0.48 Other | | 0.03078 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280.00 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264512.0 ave 264512 max 264512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264512 Ave neighs/atom = 132.25600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.880177456963, Press = -0.713457112400003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16041.39 -16041.39 -16110.875 -16110.875 268.91483 268.91483 36237.043 36237.043 2290.7845 2290.7845 12000 -16039.288 -16039.288 -16110.163 -16110.163 274.29476 274.29476 36304.247 36304.247 -1226.5875 -1226.5875 Loop time of 42.6848 on 1 procs for 1000 steps with 2000 atoms Performance: 2.024 ns/day, 11.857 hours/ns, 23.428 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.551 | 42.551 | 42.551 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026255 | 0.026255 | 0.026255 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.097003 | 0.097003 | 0.097003 | 0.0 | 0.23 Other | | 0.01097 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4304.00 ave 4304 max 4304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264730.0 ave 264730 max 264730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264730 Ave neighs/atom = 132.36500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.669604989212, Press = -3.10731472022621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16039.288 -16039.288 -16110.163 -16110.163 274.29476 274.29476 36304.247 36304.247 -1226.5875 -1226.5875 13000 -16043.133 -16043.133 -16113.057 -16113.057 270.6137 270.6137 36268.485 36268.485 220.60483 220.60483 Loop time of 42.9357 on 1 procs for 1000 steps with 2000 atoms Performance: 2.012 ns/day, 11.927 hours/ns, 23.291 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.756 | 42.756 | 42.756 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026234 | 0.026234 | 0.026234 | 0.0 | 0.06 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.14229 | 0.14229 | 0.14229 | 0.0 | 0.33 Other | | 0.01149 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274.00 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264110.0 ave 264110 max 264110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264110 Ave neighs/atom = 132.05500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.306353405209, Press = -3.44799915725515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16043.133 -16043.133 -16113.057 -16113.057 270.6137 270.6137 36268.485 36268.485 220.60483 220.60483 14000 -16038.354 -16038.354 -16110.839 -16110.839 280.52324 280.52324 36283.655 36283.655 -110.34861 -110.34861 Loop time of 41.7461 on 1 procs for 1000 steps with 2000 atoms Performance: 2.070 ns/day, 11.596 hours/ns, 23.954 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.58 | 41.58 | 41.58 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025806 | 0.025806 | 0.025806 | 0.0 | 0.06 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.31 Other | | 0.01083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4244.00 ave 4244 max 4244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264614.0 ave 264614 max 264614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264614 Ave neighs/atom = 132.30700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.286298393583, Press = -2.69240660488412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16038.354 -16038.354 -16110.839 -16110.839 280.52324 280.52324 36283.655 36283.655 -110.34861 -110.34861 15000 -16040.881 -16040.881 -16111.168 -16111.168 272.01744 272.01744 36284.243 36284.243 -181.50102 -181.50102 Loop time of 38.9353 on 1 procs for 1000 steps with 2000 atoms Performance: 2.219 ns/day, 10.815 hours/ns, 25.684 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.762 | 38.762 | 38.762 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025881 | 0.025881 | 0.025881 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.11872 | 0.11872 | 0.11872 | 0.0 | 0.30 Other | | 0.029 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4260.00 ave 4260 max 4260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264006.0 ave 264006 max 264006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264006 Ave neighs/atom = 132.00300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.318385780068, Press = 7.2481641300609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16040.881 -16040.881 -16111.168 -16111.168 272.01744 272.01744 36284.243 36284.243 -181.50102 -181.50102 16000 -16041.967 -16041.967 -16111.529 -16111.529 269.21226 269.21226 36291.669 36291.669 -669.51642 -669.51642 Loop time of 44.5819 on 1 procs for 1000 steps with 2000 atoms Performance: 1.938 ns/day, 12.384 hours/ns, 22.431 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.413 | 44.413 | 44.413 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028925 | 0.028925 | 0.028925 | 0.0 | 0.06 Output | 2.19e-05 | 2.19e-05 | 2.19e-05 | 0.0 | 0.00 Modify | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.24 Other | | 0.03093 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276.00 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264222.0 ave 264222 max 264222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264222 Ave neighs/atom = 132.11100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.345218974684, Press = -3.44501445975653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16041.967 -16041.967 -16111.529 -16111.529 269.21226 269.21226 36291.669 36291.669 -669.51642 -669.51642 17000 -16038.699 -16038.699 -16110.162 -16110.162 276.56573 276.56573 36275.336 36275.336 463.94688 463.94688 Loop time of 41.2993 on 1 procs for 1000 steps with 2000 atoms Performance: 2.092 ns/day, 11.472 hours/ns, 24.214 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.155 | 41.155 | 41.155 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 0.06 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.10788 | 0.10788 | 0.10788 | 0.0 | 0.26 Other | | 0.0108 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259.00 ave 4259 max 4259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264376.0 ave 264376 max 264376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264376 Ave neighs/atom = 132.18800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.466479528264, Press = -3.75485255857252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16038.699 -16038.699 -16110.162 -16110.162 276.56573 276.56573 36275.336 36275.336 463.94688 463.94688 18000 -16040.777 -16040.777 -16110.396 -16110.396 269.435 269.435 36284.283 36284.283 -125.69099 -125.69099 Loop time of 41.5613 on 1 procs for 1000 steps with 2000 atoms Performance: 2.079 ns/day, 11.545 hours/ns, 24.061 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.413 | 41.413 | 41.413 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026613 | 0.026613 | 0.026613 | 0.0 | 0.06 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11093 | 0.11093 | 0.11093 | 0.0 | 0.27 Other | | 0.01101 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289.00 ave 4289 max 4289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264138.0 ave 264138 max 264138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264138 Ave neighs/atom = 132.06900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.386700798717, Press = -1.20558243601472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16040.777 -16040.777 -16110.396 -16110.396 269.435 269.435 36284.283 36284.283 -125.69099 -125.69099 19000 -16042.216 -16042.216 -16111.939 -16111.939 269.83754 269.83754 36310.201 36310.201 -1677.9447 -1677.9447 Loop time of 44.192 on 1 procs for 1000 steps with 2000 atoms Performance: 1.955 ns/day, 12.276 hours/ns, 22.629 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.016 | 44.016 | 44.016 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025818 | 0.025818 | 0.025818 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.13922 | 0.13922 | 0.13922 | 0.0 | 0.32 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273.00 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264126.0 ave 264126 max 264126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264126 Ave neighs/atom = 132.06300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.30385840101, Press = -2.62128084166045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16042.216 -16042.216 -16111.939 -16111.939 269.83754 269.83754 36310.201 36310.201 -1677.9447 -1677.9447 20000 -16039.08 -16039.08 -16110.603 -16110.603 276.80021 276.80021 36237.433 36237.433 2327.5304 2327.5304 Loop time of 41.9572 on 1 procs for 1000 steps with 2000 atoms Performance: 2.059 ns/day, 11.655 hours/ns, 23.834 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.791 | 41.791 | 41.791 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045705 | 0.045705 | 0.045705 | 0.0 | 0.11 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.10916 | 0.10916 | 0.10916 | 0.0 | 0.26 Other | | 0.01093 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4238.00 ave 4238 max 4238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264056.0 ave 264056 max 264056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264056 Ave neighs/atom = 132.02800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.232810239435, Press = -2.56120052955849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16039.08 -16039.08 -16110.603 -16110.603 276.80021 276.80021 36237.433 36237.433 2327.5304 2327.5304 21000 -16040.853 -16040.853 -16112.168 -16112.168 275.99585 275.99585 36334.783 36334.783 -2987.5179 -2987.5179 Loop time of 42.2657 on 1 procs for 1000 steps with 2000 atoms Performance: 2.044 ns/day, 11.740 hours/ns, 23.660 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.141 | 42.141 | 42.141 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026065 | 0.026065 | 0.026065 | 0.0 | 0.06 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.087886 | 0.087886 | 0.087886 | 0.0 | 0.21 Other | | 0.01085 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289.00 ave 4289 max 4289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264776.0 ave 264776 max 264776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264776 Ave neighs/atom = 132.38800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.183650921073, Press = -3.23113764421136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16040.853 -16040.853 -16112.168 -16112.168 275.99585 275.99585 36334.783 36334.783 -2987.5179 -2987.5179 22000 -16038.584 -16038.584 -16110.888 -16110.888 279.82195 279.82195 36273.862 36273.862 592.37179 592.37179 Loop time of 38.4734 on 1 procs for 1000 steps with 2000 atoms Performance: 2.246 ns/day, 10.687 hours/ns, 25.992 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.289 | 38.289 | 38.289 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025571 | 0.025571 | 0.025571 | 0.0 | 0.07 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.10818 | 0.10818 | 0.10818 | 0.0 | 0.28 Other | | 0.05088 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246.00 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263834.0 ave 263834 max 263834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263834 Ave neighs/atom = 131.91700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.381730677313, Press = 0.617392913339564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16038.584 -16038.584 -16110.888 -16110.888 279.82195 279.82195 36273.862 36273.862 592.37179 592.37179 23000 -16039.413 -16039.413 -16110.884 -16110.884 276.59788 276.59788 36318.295 36318.295 -1890.9652 -1890.9652 Loop time of 36.7295 on 1 procs for 1000 steps with 2000 atoms Performance: 2.352 ns/day, 10.203 hours/ns, 27.226 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.584 | 36.584 | 36.584 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026175 | 0.026175 | 0.026175 | 0.0 | 0.07 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.30 Other | | 0.01091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275.00 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264388.0 ave 264388 max 264388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264388 Ave neighs/atom = 132.19400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.421314929288, Press = -2.01887042718691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16039.413 -16039.413 -16110.884 -16110.884 276.59788 276.59788 36318.295 36318.295 -1890.9652 -1890.9652 24000 -16043.265 -16043.265 -16112.81 -16112.81 269.14397 269.14397 36269.002 36269.002 226.5953 226.5953 Loop time of 37.2543 on 1 procs for 1000 steps with 2000 atoms Performance: 2.319 ns/day, 10.348 hours/ns, 26.843 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.048 | 37.048 | 37.048 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066566 | 0.066566 | 0.066566 | 0.0 | 0.18 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.35 Other | | 0.01095 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4240.00 ave 4240 max 4240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263906.0 ave 263906 max 263906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263906 Ave neighs/atom = 131.95300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.365921433729, Press = 0.142930901363975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16043.265 -16043.265 -16112.81 -16112.81 269.14397 269.14397 36269.002 36269.002 226.5953 226.5953 25000 -16040.401 -16040.401 -16111.487 -16111.487 275.10916 275.10916 36280.002 36280.002 -38.755428 -38.755428 Loop time of 32.9798 on 1 procs for 1000 steps with 2000 atoms Performance: 2.620 ns/day, 9.161 hours/ns, 30.322 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.837 | 32.837 | 32.837 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02608 | 0.02608 | 0.02608 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.10586 | 0.10586 | 0.10586 | 0.0 | 0.32 Other | | 0.01111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283.00 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264580.0 ave 264580 max 264580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264580 Ave neighs/atom = 132.29000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.354891868675, Press = -1.98950994018716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16040.401 -16040.401 -16111.487 -16111.487 275.10916 275.10916 36280.002 36280.002 -38.755428 -38.755428 26000 -16040.136 -16040.136 -16112.147 -16112.147 278.69022 278.69022 36226.804 36226.804 2736.3773 2736.3773 Loop time of 33.6683 on 1 procs for 1000 steps with 2000 atoms Performance: 2.566 ns/day, 9.352 hours/ns, 29.702 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.542 | 33.542 | 33.542 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025995 | 0.025995 | 0.025995 | 0.0 | 0.08 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.089519 | 0.089519 | 0.089519 | 0.0 | 0.27 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284.00 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264356.0 ave 264356 max 264356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264356 Ave neighs/atom = 132.17800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.384743205716, Press = -0.704841568616645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16040.136 -16040.136 -16112.147 -16112.147 278.69022 278.69022 36226.804 36226.804 2736.3773 2736.3773 27000 -16040.2 -16040.2 -16111.303 -16111.303 275.17768 275.17768 36307.505 36307.505 -1460.3119 -1460.3119 Loop time of 36.2719 on 1 procs for 1000 steps with 2000 atoms Performance: 2.382 ns/day, 10.076 hours/ns, 27.570 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.107 | 36.107 | 36.107 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045945 | 0.045945 | 0.045945 | 0.0 | 0.13 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.10817 | 0.10817 | 0.10817 | 0.0 | 0.30 Other | | 0.01091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275.00 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264984.0 ave 264984 max 264984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264984 Ave neighs/atom = 132.49200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.428296723718, Press = -1.09261084369179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16040.2 -16040.2 -16111.303 -16111.303 275.17768 275.17768 36307.505 36307.505 -1460.3119 -1460.3119 28000 -16040.973 -16040.973 -16110.637 -16110.637 269.60674 269.60674 36215.735 36215.735 3419.946 3419.946 Loop time of 49.644 on 1 procs for 1000 steps with 2000 atoms Performance: 1.740 ns/day, 13.790 hours/ns, 20.143 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.498 | 49.498 | 49.498 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025748 | 0.025748 | 0.025748 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.10902 | 0.10902 | 0.10902 | 0.0 | 0.22 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259.00 ave 4259 max 4259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263826.0 ave 263826 max 263826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263826 Ave neighs/atom = 131.91300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.315849142464, Press = -1.96240141902851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16040.973 -16040.973 -16110.637 -16110.637 269.60674 269.60674 36215.735 36215.735 3419.946 3419.946 29000 -16040.841 -16040.841 -16112.607 -16112.607 277.74264 277.74264 36279.766 36279.766 -137.63776 -137.63776 Loop time of 48.1407 on 1 procs for 1000 steps with 2000 atoms Performance: 1.795 ns/day, 13.372 hours/ns, 20.772 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.874 | 47.874 | 47.874 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10606 | 0.10606 | 0.10606 | 0.0 | 0.22 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.12921 | 0.12921 | 0.12921 | 0.0 | 0.27 Other | | 0.031 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272.00 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264872.0 ave 264872 max 264872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264872 Ave neighs/atom = 132.43600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.322292060903, Press = -1.02422192444104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16040.841 -16040.841 -16112.607 -16112.607 277.74264 277.74264 36279.766 36279.766 -137.63776 -137.63776 30000 -16040.026 -16040.026 -16110.398 -16110.398 272.34555 272.34555 36254.838 36254.838 1474.6217 1474.6217 Loop time of 48.8308 on 1 procs for 1000 steps with 2000 atoms Performance: 1.769 ns/day, 13.564 hours/ns, 20.479 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.575 | 48.575 | 48.575 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076298 | 0.076298 | 0.076298 | 0.0 | 0.16 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.16885 | 0.16885 | 0.16885 | 0.0 | 0.35 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267.00 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264304.0 ave 264304 max 264304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264304 Ave neighs/atom = 132.15200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.218714936792, Press = -1.31980685461498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16040.026 -16040.026 -16110.398 -16110.398 272.34555 272.34555 36254.838 36254.838 1474.6217 1474.6217 31000 -16043.471 -16043.471 -16112.444 -16112.444 266.93276 266.93276 36255.235 36255.235 1187.6231 1187.6231 Loop time of 44.9654 on 1 procs for 1000 steps with 2000 atoms Performance: 1.921 ns/day, 12.490 hours/ns, 22.239 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.761 | 44.761 | 44.761 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025722 | 0.025722 | 0.025722 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.16746 | 0.16746 | 0.16746 | 0.0 | 0.37 Other | | 0.01097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265.00 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264264.0 ave 264264 max 264264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264264 Ave neighs/atom = 132.13200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.169247111043, Press = -1.03136159432064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16043.471 -16043.471 -16112.444 -16112.444 266.93276 266.93276 36255.235 36255.235 1187.6231 1187.6231 32000 -16042.049 -16042.049 -16112.711 -16112.711 273.46569 273.46569 36273.113 36273.113 120.00679 120.00679 Loop time of 45.6722 on 1 procs for 1000 steps with 2000 atoms Performance: 1.892 ns/day, 12.687 hours/ns, 21.895 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.547 | 45.547 | 45.547 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025891 | 0.025891 | 0.025891 | 0.0 | 0.06 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.08803 | 0.08803 | 0.08803 | 0.0 | 0.19 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285.00 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264524.0 ave 264524 max 264524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264524 Ave neighs/atom = 132.26200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.173730264813, Press = 1.43108723434208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16042.049 -16042.049 -16112.711 -16112.711 273.46569 273.46569 36273.113 36273.113 120.00679 120.00679 33000 -16039.099 -16039.099 -16111.074 -16111.074 278.55075 278.55075 36349.448 36349.448 -3769.1156 -3769.1156 Loop time of 43.6134 on 1 procs for 1000 steps with 2000 atoms Performance: 1.981 ns/day, 12.115 hours/ns, 22.929 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.431 | 43.431 | 43.431 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045973 | 0.045973 | 0.045973 | 0.0 | 0.11 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.12579 | 0.12579 | 0.12579 | 0.0 | 0.29 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4301.00 ave 4301 max 4301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264452.0 ave 264452 max 264452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264452 Ave neighs/atom = 132.22600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.189159614803, Press = -2.10844683094835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16039.099 -16039.099 -16111.074 -16111.074 278.55075 278.55075 36349.448 36349.448 -3769.1156 -3769.1156 34000 -16039.361 -16039.361 -16108.509 -16108.509 267.60985 267.60985 36264.565 36264.565 1239.6769 1239.6769 Loop time of 45.8819 on 1 procs for 1000 steps with 2000 atoms Performance: 1.883 ns/day, 12.745 hours/ns, 21.795 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.674 | 45.674 | 45.674 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046356 | 0.046356 | 0.046356 | 0.0 | 0.10 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.33 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272.00 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263444.0 ave 263444 max 263444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263444 Ave neighs/atom = 131.72200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.183608898947, Press = -0.69221182718778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16039.361 -16039.361 -16108.509 -16108.509 267.60985 267.60985 36264.565 36264.565 1239.6769 1239.6769 35000 -16045.036 -16045.036 -16112.605 -16112.605 261.49673 261.49673 36282.039 36282.039 -323.41065 -323.41065 Loop time of 43.2489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.998 ns/day, 12.014 hours/ns, 23.122 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.092 | 43.092 | 43.092 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056557 | 0.056557 | 0.056557 | 0.0 | 0.13 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.089363 | 0.089363 | 0.089363 | 0.0 | 0.21 Other | | 0.01085 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275.00 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264402.0 ave 264402 max 264402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264402 Ave neighs/atom = 132.20100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.138386511901, Press = -0.437286948335133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16045.036 -16045.036 -16112.605 -16112.605 261.49673 261.49673 36282.039 36282.039 -323.41065 -323.41065 36000 -16039.037 -16039.037 -16111.206 -16111.206 279.30367 279.30367 36331.743 36331.743 -2661.2516 -2661.2516 Loop time of 42.2791 on 1 procs for 1000 steps with 2000 atoms Performance: 2.044 ns/day, 11.744 hours/ns, 23.652 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.107 | 42.107 | 42.107 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02668 | 0.02668 | 0.02668 | 0.0 | 0.06 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.13466 | 0.13466 | 0.13466 | 0.0 | 0.32 Other | | 0.01107 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275.00 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264442.0 ave 264442 max 264442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264442 Ave neighs/atom = 132.22100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.128070966503, Press = -1.85377015797366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16039.037 -16039.037 -16111.206 -16111.206 279.30367 279.30367 36331.743 36331.743 -2661.2516 -2661.2516 37000 -16040.554 -16040.554 -16110.233 -16110.233 269.66563 269.66563 36280.136 36280.136 114.59462 114.59462 Loop time of 41.4019 on 1 procs for 1000 steps with 2000 atoms Performance: 2.087 ns/day, 11.501 hours/ns, 24.153 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.222 | 41.222 | 41.222 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026254 | 0.026254 | 0.026254 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.12912 | 0.12912 | 0.12912 | 0.0 | 0.31 Other | | 0.02442 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4304.00 ave 4304 max 4304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263702.0 ave 263702 max 263702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263702 Ave neighs/atom = 131.85100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.117945240207, Press = -0.6086859659778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16040.554 -16040.554 -16110.233 -16110.233 269.66563 269.66563 36280.136 36280.136 114.59462 114.59462 38000 -16042.234 -16042.234 -16112.778 -16112.778 273.01529 273.01529 36285.834 36285.834 -416.11992 -416.11992 Loop time of 41.2761 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.466 hours/ns, 24.227 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.088 | 41.088 | 41.088 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027725 | 0.027725 | 0.027725 | 0.0 | 0.07 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.36 Other | | 0.01111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272.00 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264276.0 ave 264276 max 264276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264276 Ave neighs/atom = 132.13800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.136347064617, Press = -0.982157627363174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16042.234 -16042.234 -16112.778 -16112.778 273.01529 273.01529 36285.834 36285.834 -416.11992 -416.11992 39000 -16037.709 -16037.709 -16109.631 -16109.631 278.34484 278.34484 36270.71 36270.71 670.15999 670.15999 Loop time of 46.5927 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.942 hours/ns, 21.463 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.441 | 46.441 | 46.441 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026038 | 0.026038 | 0.026038 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11431 | 0.11431 | 0.11431 | 0.0 | 0.25 Other | | 0.01084 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265.00 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264382.0 ave 264382 max 264382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264382 Ave neighs/atom = 132.19100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.108670424966, Press = 0.411518714750352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16037.709 -16037.709 -16109.631 -16109.631 278.34484 278.34484 36270.71 36270.71 670.15999 670.15999 40000 -16041.43 -16041.43 -16113.09 -16113.09 277.32938 277.32938 36303.348 36303.348 -1573.5953 -1573.5953 Loop time of 42.3603 on 1 procs for 1000 steps with 2000 atoms Performance: 2.040 ns/day, 11.767 hours/ns, 23.607 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.234 | 42.234 | 42.234 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026207 | 0.026207 | 0.026207 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.089276 | 0.089276 | 0.089276 | 0.0 | 0.21 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276.00 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264144.0 ave 264144 max 264144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264144 Ave neighs/atom = 132.07200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.15235601586, Press = -1.73765710777653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16041.43 -16041.43 -16113.09 -16113.09 277.32938 277.32938 36303.348 36303.348 -1573.5953 -1573.5953 41000 -16039.396 -16039.396 -16110.961 -16110.961 276.96718 276.96718 36242.259 36242.259 2147.1219 2147.1219 Loop time of 45.7146 on 1 procs for 1000 steps with 2000 atoms Performance: 1.890 ns/day, 12.698 hours/ns, 21.875 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.517 | 45.517 | 45.517 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036423 | 0.036423 | 0.036423 | 0.0 | 0.08 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.33 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4235.00 ave 4235 max 4235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264372.0 ave 264372 max 264372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264372 Ave neighs/atom = 132.18600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.195128710079, Press = 0.39116626248039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16039.396 -16039.396 -16110.961 -16110.961 276.96718 276.96718 36242.259 36242.259 2147.1219 2147.1219 42000 -16045.275 -16045.275 -16113.786 -16113.786 265.14604 265.14604 36267.122 36267.122 13.74782 13.74782 Loop time of 46.7671 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.991 hours/ns, 21.383 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.581 | 46.581 | 46.581 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047575 | 0.047575 | 0.047575 | 0.0 | 0.10 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.27 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4314.00 ave 4314 max 4314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264832.0 ave 264832 max 264832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264832 Ave neighs/atom = 132.41600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.166545137949, Press = 0.249577806627068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16045.275 -16045.275 -16113.786 -16113.786 265.14604 265.14604 36267.122 36267.122 13.74782 13.74782 43000 -16038.807 -16038.807 -16110.244 -16110.244 276.46836 276.46836 36280.491 36280.491 169.30045 169.30045 Loop time of 42.1392 on 1 procs for 1000 steps with 2000 atoms Performance: 2.050 ns/day, 11.705 hours/ns, 23.731 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.965 | 41.965 | 41.965 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02723 | 0.02723 | 0.02723 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.13576 | 0.13576 | 0.13576 | 0.0 | 0.32 Other | | 0.01086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277.00 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264796.0 ave 264796 max 264796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264796 Ave neighs/atom = 132.39800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.122563469436, Press = -0.982239058922329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16038.807 -16038.807 -16110.244 -16110.244 276.46836 276.46836 36280.491 36280.491 169.30045 169.30045 44000 -16042.159 -16042.159 -16111.764 -16111.764 269.37657 269.37657 36238.634 36238.634 2141.1947 2141.1947 Loop time of 47.1073 on 1 procs for 1000 steps with 2000 atoms Performance: 1.834 ns/day, 13.085 hours/ns, 21.228 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.902 | 46.902 | 46.902 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026034 | 0.026034 | 0.026034 | 0.0 | 0.06 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.14894 | 0.14894 | 0.14894 | 0.0 | 0.32 Other | | 0.03076 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271.00 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264336.0 ave 264336 max 264336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264336 Ave neighs/atom = 132.16800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.095640467593, Press = -2.20235518203292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16042.159 -16042.159 -16111.764 -16111.764 269.37657 269.37657 36238.634 36238.634 2141.1947 2141.1947 45000 -16043.153 -16043.153 -16113.292 -16113.292 271.44406 271.44406 36268.197 36268.197 399.2653 399.2653 Loop time of 48.2234 on 1 procs for 1000 steps with 2000 atoms Performance: 1.792 ns/day, 13.395 hours/ns, 20.737 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.038 | 48.038 | 48.038 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026026 | 0.026026 | 0.026026 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.14857 | 0.14857 | 0.14857 | 0.0 | 0.31 Other | | 0.01084 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4290.00 ave 4290 max 4290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264714.0 ave 264714 max 264714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264714 Ave neighs/atom = 132.35700 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 36280.2120831542 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0