# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645806908607*${_u_distance} variable latticeconst_converted equal 2.863645806908607*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364580690861 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.2338195995 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*1*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.2338195995*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.2338195995 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -8494.3364 -8494.3364 -8580.4194 -8580.4194 333.15 333.15 23483.234 23483.234 3915.3848 3915.3848 1000 -8403.4984 -8403.4984 -8486.2159 -8486.2159 320.12518 320.12518 23777.383 23777.383 -749.85424 -749.85424 Loop time of 86.2517 on 1 procs for 1000 steps with 2000 atoms Performance: 1.002 ns/day, 23.959 hours/ns, 11.594 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.073 | 86.073 | 86.073 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024865 | 0.024865 | 0.024865 | 0.0 | 0.03 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.14406 | 0.14406 | 0.14406 | 0.0 | 0.17 Other | | 0.0102 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8403.4984 -8403.4984 -8486.2159 -8486.2159 320.12518 320.12518 23777.383 23777.383 -749.85424 -749.85424 2000 -8404.4487 -8404.4487 -8490.2147 -8490.2147 331.92322 331.92322 23790.525 23790.525 -2120.9419 -2120.9419 Loop time of 84.3374 on 1 procs for 1000 steps with 2000 atoms Performance: 1.024 ns/day, 23.427 hours/ns, 11.857 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.211 | 84.211 | 84.211 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 0.03 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.091625 | 0.091625 | 0.091625 | 0.0 | 0.11 Other | | 0.01026 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210758.0 ave 210758 max 210758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210758 Ave neighs/atom = 105.37900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8404.4487 -8404.4487 -8490.2147 -8490.2147 331.92322 331.92322 23790.525 23790.525 -2120.9419 -2120.9419 3000 -8405.3518 -8405.3518 -8485.8041 -8485.8041 311.35868 311.35868 23736.038 23736.038 2212.4428 2212.4428 Loop time of 86.3206 on 1 procs for 1000 steps with 2000 atoms Performance: 1.001 ns/day, 23.978 hours/ns, 11.585 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.204 | 86.204 | 86.204 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024848 | 0.024848 | 0.024848 | 0.0 | 0.03 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.081736 | 0.081736 | 0.081736 | 0.0 | 0.09 Other | | 0.01027 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211382.0 ave 211382 max 211382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211382 Ave neighs/atom = 105.69100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8405.3518 -8405.3518 -8485.8041 -8485.8041 311.35868 311.35868 23736.038 23736.038 2212.4428 2212.4428 4000 -8403.5435 -8403.5435 -8490.1228 -8490.1228 335.07069 335.07069 23736.47 23736.47 1629.6496 1629.6496 Loop time of 90.1673 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.046 hours/ns, 11.091 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.026 | 90.026 | 90.026 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025544 | 0.025544 | 0.025544 | 0.0 | 0.03 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.10483 | 0.10483 | 0.10483 | 0.0 | 0.12 Other | | 0.01034 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211714.0 ave 211714 max 211714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211714 Ave neighs/atom = 105.85700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8403.5435 -8403.5435 -8490.1228 -8490.1228 335.07069 335.07069 23736.47 23736.47 1629.6496 1629.6496 5000 -8405.4635 -8405.4635 -8492.4819 -8492.4819 336.77038 336.77038 23778.041 23778.041 -1464.3489 -1464.3489 Loop time of 87.1782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.991 ns/day, 24.216 hours/ns, 11.471 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.01 | 87.01 | 87.01 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025047 | 0.025047 | 0.025047 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.11245 | 0.11245 | 0.11245 | 0.0 | 0.13 Other | | 0.03031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211810.0 ave 211810 max 211810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211810 Ave neighs/atom = 105.90500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.212708421525, Press = -193.200820881303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8405.4635 -8405.4635 -8492.4819 -8492.4819 336.77038 336.77038 23778.041 23778.041 -1464.3489 -1464.3489 6000 -8402.8836 -8402.8836 -8493.2524 -8493.2524 349.73654 349.73654 23769.355 23769.355 -911.59063 -911.59063 Loop time of 87.0827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.992 ns/day, 24.190 hours/ns, 11.483 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.922 | 86.922 | 86.922 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024986 | 0.024986 | 0.024986 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.12507 | 0.12507 | 0.12507 | 0.0 | 0.14 Other | | 0.01034 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211772.0 ave 211772 max 211772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211772 Ave neighs/atom = 105.88600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.881459684811, Press = 15.2536463089108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8402.8836 -8402.8836 -8493.2524 -8493.2524 349.73654 349.73654 23769.355 23769.355 -911.59063 -911.59063 7000 -8407.156 -8407.156 -8492.2959 -8492.2959 329.49997 329.49997 23749.572 23749.572 466.84471 466.84471 Loop time of 85.7933 on 1 procs for 1000 steps with 2000 atoms Performance: 1.007 ns/day, 23.831 hours/ns, 11.656 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.673 | 85.673 | 85.673 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024925 | 0.024925 | 0.024925 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.085202 | 0.085202 | 0.085202 | 0.0 | 0.10 Other | | 0.01029 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212270.0 ave 212270 max 212270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212270 Ave neighs/atom = 106.13500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.545857936513, Press = 20.938108079722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8407.156 -8407.156 -8492.2959 -8492.2959 329.49997 329.49997 23749.572 23749.572 466.84471 466.84471 8000 -8402.9807 -8402.9807 -8490.2896 -8490.2896 337.89441 337.89441 23724.84 23724.84 2617.0889 2617.0889 Loop time of 83.9994 on 1 procs for 1000 steps with 2000 atoms Performance: 1.029 ns/day, 23.333 hours/ns, 11.905 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.838 | 83.838 | 83.838 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024975 | 0.024975 | 0.024975 | 0.0 | 0.03 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.12577 | 0.12577 | 0.12577 | 0.0 | 0.15 Other | | 0.01023 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211970.0 ave 211970 max 211970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211970 Ave neighs/atom = 105.98500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.521774136477, Press = -17.0805407986509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8402.9807 -8402.9807 -8490.2896 -8490.2896 337.89441 337.89441 23724.84 23724.84 2617.0889 2617.0889 9000 -8405.7729 -8405.7729 -8489.7825 -8489.7825 325.12577 325.12577 23787.175 23787.175 -1841.1725 -1841.1725 Loop time of 85.1662 on 1 procs for 1000 steps with 2000 atoms Performance: 1.014 ns/day, 23.657 hours/ns, 11.742 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.045 | 85.045 | 85.045 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024713 | 0.024713 | 0.024713 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.086226 | 0.086226 | 0.086226 | 0.0 | 0.10 Other | | 0.01021 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212200.0 ave 212200 max 212200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212200 Ave neighs/atom = 106.10000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.930133557111, Press = -17.2093732427671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8405.7729 -8405.7729 -8489.7825 -8489.7825 325.12577 325.12577 23787.175 23787.175 -1841.1725 -1841.1725 10000 -8405.9574 -8405.9574 -8490.0055 -8490.0055 325.27478 325.27478 23780.961 23780.961 -1520.1561 -1520.1561 Loop time of 86.8467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.995 ns/day, 24.124 hours/ns, 11.515 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.685 | 86.685 | 86.685 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024962 | 0.024962 | 0.024962 | 0.0 | 0.03 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.1259 | 0.1259 | 0.1259 | 0.0 | 0.14 Other | | 0.01036 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211272.0 ave 211272 max 211272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211272 Ave neighs/atom = 105.63600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.952305170901, Press = 10.4162849600099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8405.9574 -8405.9574 -8490.0055 -8490.0055 325.27478 325.27478 23780.961 23780.961 -1520.1561 -1520.1561 11000 -8402.1888 -8402.1888 -8490.074 -8490.074 340.12501 340.12501 23749.171 23749.171 918.06164 918.06164 Loop time of 81.0231 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.506 hours/ns, 12.342 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.903 | 80.903 | 80.903 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024825 | 0.024825 | 0.024825 | 0.0 | 0.03 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.085322 | 0.085322 | 0.085322 | 0.0 | 0.11 Other | | 0.0102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211324.0 ave 211324 max 211324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211324 Ave neighs/atom = 105.66200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.086873391617, Press = 4.66828403147772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8402.1888 -8402.1888 -8490.074 -8490.074 340.12501 340.12501 23749.171 23749.171 918.06164 918.06164 12000 -8405.7955 -8405.7955 -8490.0584 -8490.0584 326.10617 326.10617 23752.842 23752.842 519.70174 519.70174 Loop time of 87.9433 on 1 procs for 1000 steps with 2000 atoms Performance: 0.982 ns/day, 24.429 hours/ns, 11.371 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.802 | 87.802 | 87.802 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025013 | 0.025013 | 0.025013 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.1057 | 0.1057 | 0.1057 | 0.0 | 0.12 Other | | 0.01036 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211942.0 ave 211942 max 211942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211942 Ave neighs/atom = 105.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.865970728856, Press = -1.53267097559904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8405.7955 -8405.7955 -8490.0584 -8490.0584 326.10617 326.10617 23752.842 23752.842 519.70174 519.70174 13000 -8403.7579 -8403.7579 -8489.2385 -8489.2385 330.81892 330.81892 23764.473 23764.473 -69.998987 -69.998987 Loop time of 82.2977 on 1 procs for 1000 steps with 2000 atoms Performance: 1.050 ns/day, 22.860 hours/ns, 12.151 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.158 | 82.158 | 82.158 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024669 | 0.024669 | 0.024669 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.10534 | 0.10534 | 0.10534 | 0.0 | 0.13 Other | | 0.01018 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211838.0 ave 211838 max 211838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211838 Ave neighs/atom = 105.91900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.051178054967, Press = -1.14702309018482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8403.7579 -8403.7579 -8489.2385 -8489.2385 330.81892 330.81892 23764.473 23764.473 -69.998987 -69.998987 14000 -8399.6215 -8399.6215 -8487.0939 -8487.0939 338.52733 338.52733 23776.042 23776.042 -468.62801 -468.62801 Loop time of 81.7802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.056 ns/day, 22.717 hours/ns, 12.228 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.66 | 81.66 | 81.66 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024771 | 0.024771 | 0.024771 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.085294 | 0.085294 | 0.085294 | 0.0 | 0.10 Other | | 0.01015 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211676.0 ave 211676 max 211676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211676 Ave neighs/atom = 105.83800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.296187915283, Press = -1.40903935879295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8399.6215 -8399.6215 -8487.0939 -8487.0939 338.52733 338.52733 23776.042 23776.042 -468.62801 -468.62801 15000 -8405.3432 -8405.3432 -8491.9237 -8491.9237 335.07548 335.07548 23762.521 23762.521 -345.69583 -345.69583 Loop time of 83.4753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.035 ns/day, 23.188 hours/ns, 11.980 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.355 | 83.355 | 83.355 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025006 | 0.025006 | 0.025006 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.085134 | 0.085134 | 0.085134 | 0.0 | 0.10 Other | | 0.01035 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211040.0 ave 211040 max 211040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211040 Ave neighs/atom = 105.52000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.648768276576, Press = 0.469332195641551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8405.3432 -8405.3432 -8491.9237 -8491.9237 335.07548 335.07548 23762.521 23762.521 -345.69583 -345.69583 16000 -8399.0998 -8399.0998 -8486.6621 -8486.6621 338.87539 338.87539 23758.991 23758.991 785.39637 785.39637 Loop time of 86.1548 on 1 procs for 1000 steps with 2000 atoms Performance: 1.003 ns/day, 23.932 hours/ns, 11.607 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.033 | 86.033 | 86.033 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02482 | 0.02482 | 0.02482 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.086334 | 0.086334 | 0.086334 | 0.0 | 0.10 Other | | 0.01049 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211740.0 ave 211740 max 211740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211740 Ave neighs/atom = 105.87000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.898513098045, Press = -0.357415531167407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8399.0998 -8399.0998 -8486.6621 -8486.6621 338.87539 338.87539 23758.991 23758.991 785.39637 785.39637 17000 -8404.5904 -8404.5904 -8489.0384 -8489.0384 326.8225 326.8225 23758.992 23758.992 294.77849 294.77849 Loop time of 84.7746 on 1 procs for 1000 steps with 2000 atoms Performance: 1.019 ns/day, 23.548 hours/ns, 11.796 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.635 | 84.635 | 84.635 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044783 | 0.044783 | 0.044783 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.084845 | 0.084845 | 0.084845 | 0.0 | 0.10 Other | | 0.01024 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211400.0 ave 211400 max 211400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211400 Ave neighs/atom = 105.70000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.058317450065, Press = -3.01989190620227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8404.5904 -8404.5904 -8489.0384 -8489.0384 326.8225 326.8225 23758.992 23758.992 294.77849 294.77849 18000 -8403.6135 -8403.6135 -8489.0173 -8489.0173 330.52141 330.52141 23787.762 23787.762 -1634.4813 -1634.4813 Loop time of 83.3928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.036 ns/day, 23.165 hours/ns, 11.991 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.211 | 83.211 | 83.211 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024935 | 0.024935 | 0.024935 | 0.0 | 0.03 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.14601 | 0.14601 | 0.14601 | 0.0 | 0.18 Other | | 0.01044 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211742.0 ave 211742 max 211742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211742 Ave neighs/atom = 105.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.05290620344, Press = -1.73284183115935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8403.6135 -8403.6135 -8489.0173 -8489.0173 330.52141 330.52141 23787.762 23787.762 -1634.4813 -1634.4813 19000 -8407.6912 -8407.6912 -8493.3061 -8493.3061 331.33847 331.33847 23754.935 23754.935 -72.854369 -72.854369 Loop time of 87.3471 on 1 procs for 1000 steps with 2000 atoms Performance: 0.989 ns/day, 24.263 hours/ns, 11.449 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.163 | 87.163 | 87.163 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 0.03 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.1464 | 0.1464 | 0.1464 | 0.0 | 0.17 Other | | 0.01269 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211440.0 ave 211440 max 211440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211440 Ave neighs/atom = 105.72000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.97673365558, Press = 5.37876517240984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8407.6912 -8407.6912 -8493.3061 -8493.3061 331.33847 331.33847 23754.935 23754.935 -72.854369 -72.854369 20000 -8403.2618 -8403.2618 -8489.8613 -8489.8613 335.149 335.149 23718.333 23718.333 3189.3904 3189.3904 Loop time of 83.4209 on 1 procs for 1000 steps with 2000 atoms Performance: 1.036 ns/day, 23.172 hours/ns, 11.987 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.28 | 83.28 | 83.28 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025068 | 0.025068 | 0.025068 | 0.0 | 0.03 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.10577 | 0.10577 | 0.10577 | 0.0 | 0.13 Other | | 0.01043 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212096.0 ave 212096 max 212096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212096 Ave neighs/atom = 106.04800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.853449629895, Press = -1.4014205321694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8403.2618 -8403.2618 -8489.8613 -8489.8613 335.149 335.149 23718.333 23718.333 3189.3904 3189.3904 21000 -8408.9609 -8408.9609 -8493.3874 -8493.3874 326.73937 326.73937 23779.691 23779.691 -1861.5413 -1861.5413 Loop time of 85.4933 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.748 hours/ns, 11.697 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.355 | 85.355 | 85.355 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024745 | 0.024745 | 0.024745 | 0.0 | 0.03 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.10351 | 0.10351 | 0.10351 | 0.0 | 0.12 Other | | 0.01047 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212478.0 ave 212478 max 212478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212478 Ave neighs/atom = 106.23900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.683897909904, Press = -3.52479761224296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8408.9609 -8408.9609 -8493.3874 -8493.3874 326.73937 326.73937 23779.691 23779.691 -1861.5413 -1861.5413 22000 -8402.4321 -8402.4321 -8489.35 -8489.35 336.38147 336.38147 23786.74 23786.74 -1630.0117 -1630.0117 Loop time of 83.7275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.032 ns/day, 23.258 hours/ns, 11.944 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.566 | 83.566 | 83.566 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025058 | 0.025058 | 0.025058 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.12618 | 0.12618 | 0.12618 | 0.0 | 0.15 Other | | 0.01029 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211674.0 ave 211674 max 211674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211674 Ave neighs/atom = 105.83700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.660104251316, Press = 2.61790760175234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8402.4321 -8402.4321 -8489.35 -8489.35 336.38147 336.38147 23786.74 23786.74 -1630.0117 -1630.0117 23000 -8400.7399 -8400.7399 -8486.7902 -8486.7902 333.02351 333.02351 23732.344 23732.344 2712.8198 2712.8198 Loop time of 82.5006 on 1 procs for 1000 steps with 2000 atoms Performance: 1.047 ns/day, 22.917 hours/ns, 12.121 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.379 | 82.379 | 82.379 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024965 | 0.024965 | 0.024965 | 0.0 | 0.03 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.085889 | 0.085889 | 0.085889 | 0.0 | 0.10 Other | | 0.01026 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211124.0 ave 211124 max 211124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211124 Ave neighs/atom = 105.56200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.681890123613, Press = 1.2992000568764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8400.7399 -8400.7399 -8486.7902 -8486.7902 333.02351 333.02351 23732.344 23732.344 2712.8198 2712.8198 24000 -8402.4813 -8402.4813 -8489.4694 -8489.4694 336.65285 336.65285 23764.71 23764.71 -120.20473 -120.20473 Loop time of 82.5705 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.936 hours/ns, 12.111 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.389 | 82.389 | 82.389 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044777 | 0.044777 | 0.044777 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.12596 | 0.12596 | 0.12596 | 0.0 | 0.15 Other | | 0.01024 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212012.0 ave 212012 max 212012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212012 Ave neighs/atom = 106.00600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.750185935449, Press = -4.43450383644208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8402.4813 -8402.4813 -8489.4694 -8489.4694 336.65285 336.65285 23764.71 23764.71 -120.20473 -120.20473 25000 -8400.3522 -8400.3522 -8487.8797 -8487.8797 338.74025 338.74025 23794.364 23794.364 -1857.7246 -1857.7246 Loop time of 85.1565 on 1 procs for 1000 steps with 2000 atoms Performance: 1.015 ns/day, 23.655 hours/ns, 11.743 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.036 | 85.036 | 85.036 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02466 | 0.02466 | 0.02466 | 0.0 | 0.03 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.085109 | 0.085109 | 0.085109 | 0.0 | 0.10 Other | | 0.01021 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211506.0 ave 211506 max 211506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211506 Ave neighs/atom = 105.75300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.775705627519, Press = 0.451553573632165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8400.3522 -8400.3522 -8487.8797 -8487.8797 338.74025 338.74025 23794.364 23794.364 -1857.7246 -1857.7246 26000 -8404.9369 -8404.9369 -8492.881 -8492.881 340.35293 340.35293 23748.066 23748.066 525.73933 525.73933 Loop time of 84.9141 on 1 procs for 1000 steps with 2000 atoms Performance: 1.017 ns/day, 23.587 hours/ns, 11.777 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.772 | 84.772 | 84.772 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025286 | 0.025286 | 0.025286 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10691 | 0.10691 | 0.10691 | 0.0 | 0.13 Other | | 0.01024 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211104.0 ave 211104 max 211104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211104 Ave neighs/atom = 105.55200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.914612117179, Press = 1.42509142421309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8404.9369 -8404.9369 -8492.881 -8492.881 340.35293 340.35293 23748.066 23748.066 525.73933 525.73933 27000 -8404.6381 -8404.6381 -8489.6277 -8489.6277 328.91859 328.91859 23749.853 23749.853 922.5416 922.5416 Loop time of 83.5224 on 1 procs for 1000 steps with 2000 atoms Performance: 1.034 ns/day, 23.201 hours/ns, 11.973 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.381 | 83.381 | 83.381 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025269 | 0.025269 | 0.025269 | 0.0 | 0.03 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.10534 | 0.10534 | 0.10534 | 0.0 | 0.13 Other | | 0.0103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211948.0 ave 211948 max 211948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211948 Ave neighs/atom = 105.97400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.97024637663, Press = -1.06891163492147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8404.6381 -8404.6381 -8489.6277 -8489.6277 328.91859 328.91859 23749.853 23749.853 922.5416 922.5416 28000 -8408.0177 -8408.0177 -8492.3452 -8492.3452 326.35597 326.35597 23777.563 23777.563 -1536.8403 -1536.8403 Loop time of 85.7346 on 1 procs for 1000 steps with 2000 atoms Performance: 1.008 ns/day, 23.815 hours/ns, 11.664 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.583 | 85.583 | 85.583 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025019 | 0.025019 | 0.025019 | 0.0 | 0.03 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.096282 | 0.096282 | 0.096282 | 0.0 | 0.11 Other | | 0.03035 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211714.0 ave 211714 max 211714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211714 Ave neighs/atom = 105.85700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.983773151164, Press = -1.95426303700825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8408.0177 -8408.0177 -8492.3452 -8492.3452 326.35597 326.35597 23777.563 23777.563 -1536.8403 -1536.8403 29000 -8403.9292 -8403.9292 -8490.6373 -8490.6373 335.5693 335.5693 23762.395 23762.395 -123.45332 -123.45332 Loop time of 85.3906 on 1 procs for 1000 steps with 2000 atoms Performance: 1.012 ns/day, 23.720 hours/ns, 11.711 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.248 | 85.248 | 85.248 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024785 | 0.024785 | 0.024785 | 0.0 | 0.03 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.10769 | 0.10769 | 0.10769 | 0.0 | 0.13 Other | | 0.01019 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211694.0 ave 211694 max 211694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211694 Ave neighs/atom = 105.84700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.868024906469, Press = 2.65105440648697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8403.9292 -8403.9292 -8490.6373 -8490.6373 335.5693 335.5693 23762.395 23762.395 -123.45332 -123.45332 30000 -8405.5131 -8405.5131 -8491.7383 -8491.7383 333.70027 333.70027 23705.415 23705.415 3724.6334 3724.6334 Loop time of 85.4727 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.742 hours/ns, 11.700 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.311 | 85.311 | 85.311 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025639 | 0.025639 | 0.025639 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.12576 | 0.12576 | 0.12576 | 0.0 | 0.15 Other | | 0.01022 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211668.0 ave 211668 max 211668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211668 Ave neighs/atom = 105.83400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.874943444222, Press = -1.31509188819605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8405.5131 -8405.5131 -8491.7383 -8491.7383 333.70027 333.70027 23705.415 23705.415 3724.6334 3724.6334 31000 -8403.3704 -8403.3704 -8490.8902 -8490.8902 338.71065 338.71065 23785.629 23785.629 -1643.1625 -1643.1625 Loop time of 87.5964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.986 ns/day, 24.332 hours/ns, 11.416 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.473 | 87.473 | 87.473 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025232 | 0.025232 | 0.025232 | 0.0 | 0.03 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.088295 | 0.088295 | 0.088295 | 0.0 | 0.10 Other | | 0.01023 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212600.0 ave 212600 max 212600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212600 Ave neighs/atom = 106.30000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.812010142044, Press = -3.12366650473927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8403.3704 -8403.3704 -8490.8902 -8490.8902 338.71065 338.71065 23785.629 23785.629 -1643.1625 -1643.1625 32000 -8402.4162 -8402.4162 -8488.2787 -8488.2787 332.29664 332.29664 23782.149 23782.149 -1001.6576 -1001.6576 Loop time of 86.4055 on 1 procs for 1000 steps with 2000 atoms Performance: 1.000 ns/day, 24.002 hours/ns, 11.573 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.254 | 86.254 | 86.254 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.11598 | 0.11598 | 0.11598 | 0.0 | 0.13 Other | | 0.0103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211542.0 ave 211542 max 211542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211542 Ave neighs/atom = 105.77100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.752396479481, Press = 1.53381325298103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8402.4162 -8402.4162 -8488.2787 -8488.2787 332.29664 332.29664 23782.149 23782.149 -1001.6576 -1001.6576 33000 -8405.6787 -8405.6787 -8490.4845 -8490.4845 328.20747 328.20747 23745.48 23745.48 1061.2267 1061.2267 Loop time of 82.8122 on 1 procs for 1000 steps with 2000 atoms Performance: 1.043 ns/day, 23.003 hours/ns, 12.076 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.65 | 82.65 | 82.65 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04558 | 0.04558 | 0.04558 | 0.0 | 0.06 Output | 2.07e-05 | 2.07e-05 | 2.07e-05 | 0.0 | 0.00 Modify | 0.10618 | 0.10618 | 0.10618 | 0.0 | 0.13 Other | | 0.0103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211150.0 ave 211150 max 211150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211150 Ave neighs/atom = 105.57500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.76663334333, Press = 0.210779632376526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8405.6787 -8405.6787 -8490.4845 -8490.4845 328.20747 328.20747 23745.48 23745.48 1061.2267 1061.2267 34000 -8403.788 -8403.788 -8489.3958 -8489.3958 331.31105 331.31105 23755.109 23755.109 703.90297 703.90297 Loop time of 83.1063 on 1 procs for 1000 steps with 2000 atoms Performance: 1.040 ns/day, 23.085 hours/ns, 12.033 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.982 | 82.982 | 82.982 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027065 | 0.027065 | 0.027065 | 0.0 | 0.03 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.087023 | 0.087023 | 0.087023 | 0.0 | 0.10 Other | | 0.01034 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211678.0 ave 211678 max 211678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211678 Ave neighs/atom = 105.83900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.767436290535, Press = -0.375778235566984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8403.788 -8403.788 -8489.3958 -8489.3958 331.31105 331.31105 23755.109 23755.109 703.90297 703.90297 35000 -8408.0114 -8408.0114 -8490.7465 -8490.7465 320.19344 320.19344 23760.407 23760.407 -152.7198 -152.7198 Loop time of 79.4186 on 1 procs for 1000 steps with 2000 atoms Performance: 1.088 ns/day, 22.061 hours/ns, 12.592 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.273 | 79.273 | 79.273 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025171 | 0.025171 | 0.025171 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.10933 | 0.10933 | 0.10933 | 0.0 | 0.14 Other | | 0.01062 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211912.0 ave 211912 max 211912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211912 Ave neighs/atom = 105.95600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.692421436984, Press = -1.18612967647975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8408.0114 -8408.0114 -8490.7465 -8490.7465 320.19344 320.19344 23760.407 23760.407 -152.7198 -152.7198 36000 -8403.7386 -8403.7386 -8489.3477 -8489.3477 331.31638 331.31638 23769.263 23769.263 -408.75904 -408.75904 Loop time of 80.617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.072 ns/day, 22.394 hours/ns, 12.404 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.477 | 80.477 | 80.477 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024984 | 0.024984 | 0.024984 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.10524 | 0.10524 | 0.10524 | 0.0 | 0.13 Other | | 0.0102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211842.0 ave 211842 max 211842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211842 Ave neighs/atom = 105.92100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.61569118336, Press = 0.347596311827002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8403.7386 -8403.7386 -8489.3477 -8489.3477 331.31638 331.31638 23769.263 23769.263 -408.75904 -408.75904 37000 -8406.8 -8406.8 -8491.3559 -8491.3559 327.23995 327.23995 23723.204 23723.204 2387.6419 2387.6419 Loop time of 78.3151 on 1 procs for 1000 steps with 2000 atoms Performance: 1.103 ns/day, 21.754 hours/ns, 12.769 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.194 | 78.194 | 78.194 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024912 | 0.024912 | 0.024912 | 0.0 | 0.03 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.085486 | 0.085486 | 0.085486 | 0.0 | 0.11 Other | | 0.01026 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211620.0 ave 211620 max 211620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211620 Ave neighs/atom = 105.81000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.623519696708, Press = 0.0640730029303613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8406.8 -8406.8 -8491.3559 -8491.3559 327.23995 327.23995 23723.204 23723.204 2387.6419 2387.6419 38000 -8404.0006 -8404.0006 -8489.1763 -8489.1763 329.63879 329.63879 23763.58 23763.58 -65.510536 -65.510536 Loop time of 76.6078 on 1 procs for 1000 steps with 2000 atoms Performance: 1.128 ns/day, 21.280 hours/ns, 13.054 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.487 | 76.487 | 76.487 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025244 | 0.025244 | 0.025244 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.085596 | 0.085596 | 0.085596 | 0.0 | 0.11 Other | | 0.01023 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212378.0 ave 212378 max 212378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212378 Ave neighs/atom = 106.18900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.621564867709, Press = -3.18938196133645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8404.0006 -8404.0006 -8489.1763 -8489.1763 329.63879 329.63879 23763.58 23763.58 -65.510536 -65.510536 39000 -8405.9821 -8405.9821 -8492.5371 -8492.5371 334.97694 334.97694 23807.545 23807.545 -3665.0774 -3665.0774 Loop time of 77.4514 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.514 hours/ns, 12.911 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.331 | 77.331 | 77.331 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024823 | 0.024823 | 0.024823 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.085744 | 0.085744 | 0.085744 | 0.0 | 0.11 Other | | 0.0103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211430.0 ave 211430 max 211430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211430 Ave neighs/atom = 105.71500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.65679537011, Press = 0.170219662305169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8405.9821 -8405.9821 -8492.5371 -8492.5371 334.97694 334.97694 23807.545 23807.545 -3665.0774 -3665.0774 40000 -8402.168 -8402.168 -8490.7043 -8490.7043 342.64474 342.64474 23756.741 23756.741 381.9623 381.9623 Loop time of 79.1966 on 1 procs for 1000 steps with 2000 atoms Performance: 1.091 ns/day, 21.999 hours/ns, 12.627 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.076 | 79.076 | 79.076 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024783 | 0.024783 | 0.024783 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.085353 | 0.085353 | 0.085353 | 0.0 | 0.11 Other | | 0.01022 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211268.0 ave 211268 max 211268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211268 Ave neighs/atom = 105.63400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.698088844929, Press = 0.852400376601868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8402.168 -8402.168 -8490.7043 -8490.7043 342.64474 342.64474 23756.741 23756.741 381.9623 381.9623 41000 -8404.6096 -8404.6096 -8492.9798 -8492.9798 342.00152 342.00152 23751.975 23751.975 387.10697 387.10697 Loop time of 78.6298 on 1 procs for 1000 steps with 2000 atoms Performance: 1.099 ns/day, 21.842 hours/ns, 12.718 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.487 | 78.487 | 78.487 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024782 | 0.024782 | 0.024782 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.10733 | 0.10733 | 0.10733 | 0.0 | 0.14 Other | | 0.01033 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211984.0 ave 211984 max 211984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211984 Ave neighs/atom = 105.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.726625810202, Press = -0.406184391905579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8404.6096 -8404.6096 -8492.9798 -8492.9798 342.00152 342.00152 23751.975 23751.975 387.10697 387.10697 42000 -8402.6911 -8402.6911 -8488.4749 -8488.4749 331.99204 331.99204 23750.829 23750.829 1131.9975 1131.9975 Loop time of 75.5518 on 1 procs for 1000 steps with 2000 atoms Performance: 1.144 ns/day, 20.987 hours/ns, 13.236 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.411 | 75.411 | 75.411 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024951 | 0.024951 | 0.024951 | 0.0 | 0.03 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.10552 | 0.10552 | 0.10552 | 0.0 | 0.14 Other | | 0.01029 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212128.0 ave 212128 max 212128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212128 Ave neighs/atom = 106.06400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.827416866746, Press = -0.761138759181433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8402.6911 -8402.6911 -8488.4749 -8488.4749 331.99204 331.99204 23750.829 23750.829 1131.9975 1131.9975 43000 -8405.0559 -8405.0559 -8492.0309 -8492.0309 336.60227 336.60227 23769.031 23769.031 -847.93009 -847.93009 Loop time of 76.1028 on 1 procs for 1000 steps with 2000 atoms Performance: 1.135 ns/day, 21.140 hours/ns, 13.140 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.981 | 75.981 | 75.981 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 0.03 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.086019 | 0.086019 | 0.086019 | 0.0 | 0.11 Other | | 0.01038 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211826.0 ave 211826 max 211826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211826 Ave neighs/atom = 105.91300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.841180302214, Press = -1.74319494555565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8405.0559 -8405.0559 -8492.0309 -8492.0309 336.60227 336.60227 23769.031 23769.031 -847.93009 -847.93009 44000 -8402.9692 -8402.9692 -8487.6452 -8487.6452 327.70485 327.70485 23804.302 23804.302 -2644.4218 -2644.4218 Loop time of 76.3708 on 1 procs for 1000 steps with 2000 atoms Performance: 1.131 ns/day, 21.214 hours/ns, 13.094 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.247 | 76.247 | 76.247 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024928 | 0.024928 | 0.024928 | 0.0 | 0.03 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.088198 | 0.088198 | 0.088198 | 0.0 | 0.12 Other | | 0.01029 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211892.0 ave 211892 max 211892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211892 Ave neighs/atom = 105.94600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.917488021832, Press = 0.256594185022673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8402.9692 -8402.9692 -8487.6452 -8487.6452 327.70485 327.70485 23804.302 23804.302 -2644.4218 -2644.4218 45000 -8406.8751 -8406.8751 -8492.2428 -8492.2428 330.3819 330.3819 23738.566 23738.566 1287.7683 1287.7683 Loop time of 75.118 on 1 procs for 1000 steps with 2000 atoms Performance: 1.150 ns/day, 20.866 hours/ns, 13.312 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.975 | 74.975 | 74.975 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045686 | 0.045686 | 0.045686 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.087062 | 0.087062 | 0.087062 | 0.0 | 0.12 Other | | 0.01041 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210974.0 ave 210974 max 210974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210974 Ave neighs/atom = 105.48700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.865077845374, Press = 1.40028519076151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8406.8751 -8406.8751 -8492.2428 -8492.2428 330.3819 330.3819 23738.566 23738.566 1287.7683 1287.7683 46000 -8401.744 -8401.744 -8488.9588 -8488.9588 337.53014 337.53014 23738.443 23738.443 1976.7566 1976.7566 Loop time of 75.4101 on 1 procs for 1000 steps with 2000 atoms Performance: 1.146 ns/day, 20.947 hours/ns, 13.261 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.267 | 75.267 | 75.267 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024866 | 0.024866 | 0.024866 | 0.0 | 0.03 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.10723 | 0.10723 | 0.10723 | 0.0 | 0.14 Other | | 0.01052 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212414.0 ave 212414 max 212414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212414 Ave neighs/atom = 106.20700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.842263723041, Press = -1.48112663929304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8401.744 -8401.744 -8488.9588 -8488.9588 337.53014 337.53014 23738.443 23738.443 1976.7566 1976.7566 47000 -8402.4153 -8402.4153 -8490.5006 -8490.5006 340.89913 340.89913 23788.677 23788.677 -1903.2162 -1903.2162 Loop time of 78.4046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.102 ns/day, 21.779 hours/ns, 12.754 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.282 | 78.282 | 78.282 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024937 | 0.024937 | 0.024937 | 0.0 | 0.03 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.087321 | 0.087321 | 0.087321 | 0.0 | 0.11 Other | | 0.01039 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212084.0 ave 212084 max 212084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212084 Ave neighs/atom = 106.04200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.873153461615, Press = -1.37772525355057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8402.4153 -8402.4153 -8490.5006 -8490.5006 340.89913 340.89913 23788.677 23788.677 -1903.2162 -1903.2162 48000 -8403.1148 -8403.1148 -8489.4924 -8489.4924 334.29029 334.29029 23781.126 23781.126 -1118.695 -1118.695 Loop time of 70.7635 on 1 procs for 1000 steps with 2000 atoms Performance: 1.221 ns/day, 19.657 hours/ns, 14.132 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.623 | 70.623 | 70.623 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024821 | 0.024821 | 0.024821 | 0.0 | 0.04 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.10571 | 0.10571 | 0.10571 | 0.0 | 0.15 Other | | 0.01016 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211310.0 ave 211310 max 211310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211310 Ave neighs/atom = 105.65500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.935730155816, Press = 0.866209442243537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8403.1148 -8403.1148 -8489.4924 -8489.4924 334.29029 334.29029 23781.126 23781.126 -1118.695 -1118.695 49000 -8403.4128 -8403.4128 -8489.5153 -8489.5153 333.22576 333.22576 23722.509 23722.509 2895.2352 2895.2352 Loop time of 69.6697 on 1 procs for 1000 steps with 2000 atoms Performance: 1.240 ns/day, 19.353 hours/ns, 14.353 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.549 | 69.549 | 69.549 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024717 | 0.024717 | 0.024717 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.085661 | 0.085661 | 0.085661 | 0.0 | 0.12 Other | | 0.01028 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211554.0 ave 211554 max 211554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211554 Ave neighs/atom = 105.77700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.890462111211, Press = 0.201349103363998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8403.4128 -8403.4128 -8489.5153 -8489.5153 333.22576 333.22576 23722.509 23722.509 2895.2352 2895.2352 50000 -8409.7575 -8409.7575 -8490.6871 -8490.6871 313.20587 313.20587 23744.903 23744.903 908.75563 908.75563 Loop time of 72.6178 on 1 procs for 1000 steps with 2000 atoms Performance: 1.190 ns/day, 20.172 hours/ns, 13.771 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.498 | 72.498 | 72.498 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024745 | 0.024745 | 0.024745 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.085254 | 0.085254 | 0.085254 | 0.0 | 0.12 Other | | 0.01017 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212250.0 ave 212250 max 212250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212250 Ave neighs/atom = 106.12500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.843374378061, Press = -1.26774120197691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8409.7575 -8409.7575 -8490.6871 -8490.6871 313.20587 313.20587 23744.903 23744.903 908.75563 908.75563 51000 -8403.9361 -8403.9361 -8489.1641 -8489.1641 329.84122 329.84122 23778.554 23778.554 -934.07024 -934.07024 Loop time of 72.166 on 1 procs for 1000 steps with 2000 atoms Performance: 1.197 ns/day, 20.046 hours/ns, 13.857 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.046 | 72.046 | 72.046 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024655 | 0.024655 | 0.024655 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.085383 | 0.085383 | 0.085383 | 0.0 | 0.12 Other | | 0.01027 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212216.0 ave 212216 max 212216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212216 Ave neighs/atom = 106.10800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.827441940699, Press = -0.244316094939072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8403.9361 -8403.9361 -8489.1641 -8489.1641 329.84122 329.84122 23778.554 23778.554 -934.07024 -934.07024 52000 -8404.1486 -8404.1486 -8489.3181 -8489.3181 329.61487 329.61487 23749.502 23749.502 946.79997 946.79997 Loop time of 71.629 on 1 procs for 1000 steps with 2000 atoms Performance: 1.206 ns/day, 19.897 hours/ns, 13.961 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.498 | 71.498 | 71.498 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032692 | 0.032692 | 0.032692 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.085817 | 0.085817 | 0.085817 | 0.0 | 0.12 Other | | 0.01249 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211558.0 ave 211558 max 211558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211558 Ave neighs/atom = 105.77900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.816251971011, Press = -0.145851757584238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8404.1486 -8404.1486 -8489.3181 -8489.3181 329.61487 329.61487 23749.502 23749.502 946.79997 946.79997 53000 -8402.8497 -8402.8497 -8489.1102 -8489.1102 333.83707 333.83707 23764.49 23764.49 11.073311 11.073311 Loop time of 69.6432 on 1 procs for 1000 steps with 2000 atoms Performance: 1.241 ns/day, 19.345 hours/ns, 14.359 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.522 | 69.522 | 69.522 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 0.04 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.085495 | 0.085495 | 0.085495 | 0.0 | 0.12 Other | | 0.01033 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211836.0 ave 211836 max 211836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211836 Ave neighs/atom = 105.91800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.850061100706, Press = -1.64038474440746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8402.8497 -8402.8497 -8489.1102 -8489.1102 333.83707 333.83707 23764.49 23764.49 11.073311 11.073311 54000 -8401.5279 -8401.5279 -8490.5761 -8490.5761 344.62576 344.62576 23814.903 23814.903 -3689.6897 -3689.6897 Loop time of 71.0375 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.733 hours/ns, 14.077 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.916 | 70.916 | 70.916 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024933 | 0.024933 | 0.024933 | 0.0 | 0.04 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.086066 | 0.086066 | 0.086066 | 0.0 | 0.12 Other | | 0.01053 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211610.0 ave 211610 max 211610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211610 Ave neighs/atom = 105.80500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.879218917225, Press = -0.115723375403266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8401.5279 -8401.5279 -8490.5761 -8490.5761 344.62576 344.62576 23814.903 23814.903 -3689.6897 -3689.6897 55000 -8405.4446 -8405.4446 -8491.771 -8491.771 334.09208 334.09208 23727.791 23727.791 2073.024 2073.024 Loop time of 71.4136 on 1 procs for 1000 steps with 2000 atoms Performance: 1.210 ns/day, 19.837 hours/ns, 14.003 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.292 | 71.292 | 71.292 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02473 | 0.02473 | 0.02473 | 0.0 | 0.03 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.086219 | 0.086219 | 0.086219 | 0.0 | 0.12 Other | | 0.01029 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211020.0 ave 211020 max 211020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211020 Ave neighs/atom = 105.51000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.942260877361, Press = 1.02317845515896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8405.4446 -8405.4446 -8491.771 -8491.771 334.09208 334.09208 23727.791 23727.791 2073.024 2073.024 56000 -8401.0961 -8401.0961 -8487.8163 -8487.8163 335.61624 335.61624 23753.056 23753.056 931.43059 931.43059 Loop time of 71.6007 on 1 procs for 1000 steps with 2000 atoms Performance: 1.207 ns/day, 19.889 hours/ns, 13.966 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.48 | 71.48 | 71.48 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024909 | 0.024909 | 0.024909 | 0.0 | 0.03 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.085478 | 0.085478 | 0.085478 | 0.0 | 0.12 Other | | 0.01036 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212344.0 ave 212344 max 212344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212344 Ave neighs/atom = 106.17200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.959590861504, Press = -1.31590156173804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8401.0961 -8401.0961 -8487.8163 -8487.8163 335.61624 335.61624 23753.056 23753.056 931.43059 931.43059 57000 -8405.5177 -8405.5177 -8490.8087 -8490.8087 330.08499 330.08499 23769.354 23769.354 -709.86331 -709.86331 Loop time of 70.7596 on 1 procs for 1000 steps with 2000 atoms Performance: 1.221 ns/day, 19.655 hours/ns, 14.132 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.638 | 70.638 | 70.638 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025008 | 0.025008 | 0.025008 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.085975 | 0.085975 | 0.085975 | 0.0 | 0.12 Other | | 0.01041 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211548.0 ave 211548 max 211548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211548 Ave neighs/atom = 105.77400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.934515566891, Press = -0.0966247061696967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8405.5177 -8405.5177 -8490.8087 -8490.8087 330.08499 330.08499 23769.354 23769.354 -709.86331 -709.86331 58000 -8401.9659 -8401.9659 -8488.5223 -8488.5223 334.98219 334.98219 23753.105 23753.105 807.71306 807.71306 Loop time of 69.7118 on 1 procs for 1000 steps with 2000 atoms Performance: 1.239 ns/day, 19.364 hours/ns, 14.345 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.591 | 69.591 | 69.591 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024899 | 0.024899 | 0.024899 | 0.0 | 0.04 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.085569 | 0.085569 | 0.085569 | 0.0 | 0.12 Other | | 0.01033 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211470.0 ave 211470 max 211470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211470 Ave neighs/atom = 105.73500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.90626450537, Press = -0.185189538584668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8401.9659 -8401.9659 -8488.5223 -8488.5223 334.98219 334.98219 23753.105 23753.105 807.71306 807.71306 59000 -8403.0395 -8403.0395 -8491.3698 -8491.3698 341.84718 341.84718 23762.752 23762.752 -98.911544 -98.911544 Loop time of 71.0353 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.732 hours/ns, 14.078 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.895 | 70.895 | 70.895 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02468 | 0.02468 | 0.02468 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.10523 | 0.10523 | 0.10523 | 0.0 | 0.15 Other | | 0.01037 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211556.0 ave 211556 max 211556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211556 Ave neighs/atom = 105.77800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.905829985986, Press = -1.18004142113741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8403.0395 -8403.0395 -8491.3698 -8491.3698 341.84718 341.84718 23762.752 23762.752 -98.911544 -98.911544 60000 -8404.3276 -8404.3276 -8488.7277 -8488.7277 326.63694 326.63694 23793.298 23793.298 -2077.6903 -2077.6903 Loop time of 70.6727 on 1 procs for 1000 steps with 2000 atoms Performance: 1.223 ns/day, 19.631 hours/ns, 14.150 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.549 | 70.549 | 70.549 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026323 | 0.026323 | 0.026323 | 0.0 | 0.04 Output | 5.53e-05 | 5.53e-05 | 5.53e-05 | 0.0 | 0.00 Modify | 0.08653 | 0.08653 | 0.08653 | 0.0 | 0.12 Other | | 0.01063 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212030.0 ave 212030 max 212030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212030 Ave neighs/atom = 106.01500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.967499618159, Press = -0.332448902053438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8404.3276 -8404.3276 -8488.7277 -8488.7277 326.63694 326.63694 23793.298 23793.298 -2077.6903 -2077.6903 61000 -8403.3887 -8403.3887 -8488.1384 -8488.1384 327.99004 327.99004 23726.839 23726.839 2704.9972 2704.9972 Loop time of 66.8941 on 1 procs for 1000 steps with 2000 atoms Performance: 1.292 ns/day, 18.582 hours/ns, 14.949 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.764 | 66.764 | 66.764 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025431 | 0.025431 | 0.025431 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.094198 | 0.094198 | 0.094198 | 0.0 | 0.14 Other | | 0.01008 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211262.0 ave 211262 max 211262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211262 Ave neighs/atom = 105.63100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.968200953353, Press = 2.25162529605475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8403.3887 -8403.3887 -8488.1384 -8488.1384 327.99004 327.99004 23726.839 23726.839 2704.9972 2704.9972 62000 -8403.4551 -8403.4551 -8490.51 -8490.51 336.91169 336.91169 23711.634 23711.634 3524.4796 3524.4796 Loop time of 66.5436 on 1 procs for 1000 steps with 2000 atoms Performance: 1.298 ns/day, 18.484 hours/ns, 15.028 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.424 | 66.424 | 66.424 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024315 | 0.024315 | 0.024315 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.084442 | 0.084442 | 0.084442 | 0.0 | 0.13 Other | | 0.01033 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212170.0 ave 212170 max 212170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212170 Ave neighs/atom = 106.08500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.983763587201, Press = -1.57021454901978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8403.4551 -8403.4551 -8490.51 -8490.51 336.91169 336.91169 23711.634 23711.634 3524.4796 3524.4796 63000 -8402.7913 -8402.7913 -8488.3366 -8488.3366 331.06921 331.06921 23787.844 23787.844 -1405.5707 -1405.5707 Loop time of 66.4039 on 1 procs for 1000 steps with 2000 atoms Performance: 1.301 ns/day, 18.446 hours/ns, 15.059 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.284 | 66.284 | 66.284 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024356 | 0.024356 | 0.024356 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.084948 | 0.084948 | 0.084948 | 0.0 | 0.13 Other | | 0.01023 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212630.0 ave 212630 max 212630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212630 Ave neighs/atom = 106.31500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.958157962027, Press = -0.923680393516683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8402.7913 -8402.7913 -8488.3366 -8488.3366 331.06921 331.06921 23787.844 23787.844 -1405.5707 -1405.5707 64000 -8408.2694 -8408.2694 -8493.1713 -8493.1713 328.5794 328.5794 23769.995 23769.995 -1129.7822 -1129.7822 Loop time of 66.1456 on 1 procs for 1000 steps with 2000 atoms Performance: 1.306 ns/day, 18.374 hours/ns, 15.118 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.026 | 66.026 | 66.026 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024321 | 0.024321 | 0.024321 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.084675 | 0.084675 | 0.084675 | 0.0 | 0.13 Other | | 0.01019 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211178.0 ave 211178 max 211178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211178 Ave neighs/atom = 105.58900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.923790701202, Press = 0.50089100767451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8408.2694 -8408.2694 -8493.1713 -8493.1713 328.5794 328.5794 23769.995 23769.995 -1129.7822 -1129.7822 65000 -8403.9061 -8403.9061 -8488.2084 -8488.2084 326.25838 326.25838 23744.942 23744.942 1571.009 1571.009 Loop time of 66.5903 on 1 procs for 1000 steps with 2000 atoms Performance: 1.297 ns/day, 18.497 hours/ns, 15.017 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.471 | 66.471 | 66.471 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024228 | 0.024228 | 0.024228 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.084777 | 0.084777 | 0.084777 | 0.0 | 0.13 Other | | 0.01023 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211826.0 ave 211826 max 211826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211826 Ave neighs/atom = 105.91300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.899097840761, Press = -0.111636185790532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8403.9061 -8403.9061 -8488.2084 -8488.2084 326.25838 326.25838 23744.942 23744.942 1571.009 1571.009 66000 -8405.5024 -8405.5024 -8490.6094 -8490.6094 329.37289 329.37289 23765.598 23765.598 -363.60547 -363.60547 Loop time of 67.1216 on 1 procs for 1000 steps with 2000 atoms Performance: 1.287 ns/day, 18.645 hours/ns, 14.898 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.001 | 67.001 | 67.001 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024531 | 0.024531 | 0.024531 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.0855 | 0.0855 | 0.0855 | 0.0 | 0.13 Other | | 0.01027 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211952.0 ave 211952 max 211952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211952 Ave neighs/atom = 105.97600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.869662910513, Press = -0.806711953805384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8405.5024 -8405.5024 -8490.6094 -8490.6094 329.37289 329.37289 23765.598 23765.598 -363.60547 -363.60547 67000 -8404.9448 -8404.9448 -8489.7699 -8489.7699 328.28202 328.28202 23792.515 23792.515 -2049.9679 -2049.9679 Loop time of 66.5508 on 1 procs for 1000 steps with 2000 atoms Performance: 1.298 ns/day, 18.486 hours/ns, 15.026 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.431 | 66.431 | 66.431 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024531 | 0.024531 | 0.024531 | 0.0 | 0.04 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.084924 | 0.084924 | 0.084924 | 0.0 | 0.13 Other | | 0.01026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211852.0 ave 211852 max 211852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211852 Ave neighs/atom = 105.92600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.87748274729, Press = 0.63201646894766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8404.9448 -8404.9448 -8489.7699 -8489.7699 328.28202 328.28202 23792.515 23792.515 -2049.9679 -2049.9679 68000 -8404.9595 -8404.9595 -8489.9306 -8489.9306 328.84683 328.84683 23715.469 23715.469 3243.389 3243.389 Loop time of 66.6769 on 1 procs for 1000 steps with 2000 atoms Performance: 1.296 ns/day, 18.521 hours/ns, 14.998 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.557 | 66.557 | 66.557 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024473 | 0.024473 | 0.024473 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.084843 | 0.084843 | 0.084843 | 0.0 | 0.13 Other | | 0.01021 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211276.0 ave 211276 max 211276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211276 Ave neighs/atom = 105.63800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.825693777914, Press = 0.837293594702911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8404.9595 -8404.9595 -8489.9306 -8489.9306 328.84683 328.84683 23715.469 23715.469 3243.389 3243.389 69000 -8406.9263 -8406.9263 -8492.2565 -8492.2565 330.23657 330.23657 23746.614 23746.614 720.28626 720.28626 Loop time of 66.5521 on 1 procs for 1000 steps with 2000 atoms Performance: 1.298 ns/day, 18.487 hours/ns, 15.026 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.433 | 66.433 | 66.433 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024403 | 0.024403 | 0.024403 | 0.0 | 0.04 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.084689 | 0.084689 | 0.084689 | 0.0 | 0.13 Other | | 0.01024 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212404.0 ave 212404 max 212404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212404 Ave neighs/atom = 106.20200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.826661682024, Press = -1.14182704005455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8406.9263 -8406.9263 -8492.2565 -8492.2565 330.23657 330.23657 23746.614 23746.614 720.28626 720.28626 70000 -8401.9726 -8401.9726 -8488.7502 -8488.7502 335.83857 335.83857 23792.66 23792.66 -1866.2859 -1866.2859 Loop time of 66.39 on 1 procs for 1000 steps with 2000 atoms Performance: 1.301 ns/day, 18.442 hours/ns, 15.063 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.271 | 66.271 | 66.271 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02409 | 0.02409 | 0.02409 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.084732 | 0.084732 | 0.084732 | 0.0 | 0.13 Other | | 0.01012 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212204.0 ave 212204 max 212204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212204 Ave neighs/atom = 106.10200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.80649431641, Press = -0.400003079530837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8401.9726 -8401.9726 -8488.7502 -8488.7502 335.83857 335.83857 23792.66 23792.66 -1866.2859 -1866.2859 71000 -8405.4241 -8405.4241 -8490.9868 -8490.9868 331.13645 331.13645 23757.101 23757.101 273.07997 273.07997 Loop time of 66.1361 on 1 procs for 1000 steps with 2000 atoms Performance: 1.306 ns/day, 18.371 hours/ns, 15.120 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.015 | 66.015 | 66.015 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024148 | 0.024148 | 0.024148 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.086333 | 0.086333 | 0.086333 | 0.0 | 0.13 Other | | 0.01018 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211158.0 ave 211158 max 211158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211158 Ave neighs/atom = 105.57900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.827803965209, Press = 0.461649380380114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8405.4241 -8405.4241 -8490.9868 -8490.9868 331.13645 331.13645 23757.101 23757.101 273.07997 273.07997 72000 -8399.5877 -8399.5877 -8485.9486 -8485.9486 334.22587 334.22587 23763.524 23763.524 811.65479 811.65479 Loop time of 66.0229 on 1 procs for 1000 steps with 2000 atoms Performance: 1.309 ns/day, 18.340 hours/ns, 15.146 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.905 | 65.905 | 65.905 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024126 | 0.024126 | 0.024126 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.083718 | 0.083718 | 0.083718 | 0.0 | 0.13 Other | | 0.01003 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211872.0 ave 211872 max 211872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211872 Ave neighs/atom = 105.93600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.847028599052, Press = -0.137381034416101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8399.5877 -8399.5877 -8485.9486 -8485.9486 334.22587 334.22587 23763.524 23763.524 811.65479 811.65479 73000 -8404.8897 -8404.8897 -8492.6772 -8492.6772 339.74654 339.74654 23769.285 23769.285 -835.74188 -835.74188 Loop time of 66.4748 on 1 procs for 1000 steps with 2000 atoms Performance: 1.300 ns/day, 18.465 hours/ns, 15.043 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.353 | 66.353 | 66.353 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02455 | 0.02455 | 0.02455 | 0.0 | 0.04 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.084525 | 0.084525 | 0.084525 | 0.0 | 0.13 Other | | 0.01313 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211466.0 ave 211466 max 211466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211466 Ave neighs/atom = 105.73300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.89168244696, Press = -0.334691108763335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8404.8897 -8404.8897 -8492.6772 -8492.6772 339.74654 339.74654 23769.285 23769.285 -835.74188 -835.74188 74000 -8403.612 -8403.612 -8489.1038 -8489.1038 330.86186 330.86186 23768.645 23768.645 -292.5074 -292.5074 Loop time of 66.0141 on 1 procs for 1000 steps with 2000 atoms Performance: 1.309 ns/day, 18.337 hours/ns, 15.148 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.895 | 65.895 | 65.895 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024781 | 0.024781 | 0.024781 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.084278 | 0.084278 | 0.084278 | 0.0 | 0.13 Other | | 0.01018 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211758.0 ave 211758 max 211758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211758 Ave neighs/atom = 105.87900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.877154690389, Press = 0.0592618546813651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8403.612 -8403.612 -8489.1038 -8489.1038 330.86186 330.86186 23768.645 23768.645 -292.5074 -292.5074 75000 -8402.2326 -8402.2326 -8490.4789 -8490.4789 341.52199 341.52199 23739.729 23739.729 1553.8821 1553.8821 Loop time of 66.4307 on 1 procs for 1000 steps with 2000 atoms Performance: 1.301 ns/day, 18.453 hours/ns, 15.053 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.311 | 66.311 | 66.311 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024582 | 0.024582 | 0.024582 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.085066 | 0.085066 | 0.085066 | 0.0 | 0.13 Other | | 0.01019 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211274.0 ave 211274 max 211274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211274 Ave neighs/atom = 105.63700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.873763577206, Press = 0.0186767086070829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8402.2326 -8402.2326 -8490.4789 -8490.4789 341.52199 341.52199 23739.729 23739.729 1553.8821 1553.8821 76000 -8407.6638 -8407.6638 -8491.8709 -8491.8709 325.89035 325.89035 23756.585 23756.585 90.679053 90.679053 Loop time of 66.6497 on 1 procs for 1000 steps with 2000 atoms Performance: 1.296 ns/day, 18.514 hours/ns, 15.004 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.53 | 66.53 | 66.53 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024384 | 0.024384 | 0.024384 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.084883 | 0.084883 | 0.084883 | 0.0 | 0.13 Other | | 0.01012 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211944.0 ave 211944 max 211944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211944 Ave neighs/atom = 105.97200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.841990783473, Press = -1.26293062583019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8407.6638 -8407.6638 -8491.8709 -8491.8709 325.89035 325.89035 23756.585 23756.585 90.679053 90.679053 77000 -8406.147 -8406.147 -8489.8087 -8489.8087 323.77945 323.77945 23798.054 23798.054 -2450.8275 -2450.8275 Loop time of 66.4198 on 1 procs for 1000 steps with 2000 atoms Performance: 1.301 ns/day, 18.450 hours/ns, 15.056 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.301 | 66.301 | 66.301 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024314 | 0.024314 | 0.024314 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.084517 | 0.084517 | 0.084517 | 0.0 | 0.13 Other | | 0.01025 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211952.0 ave 211952 max 211952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211952 Ave neighs/atom = 105.97600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.834385788596, Press = 0.140827759215585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8406.147 -8406.147 -8489.8087 -8489.8087 323.77945 323.77945 23798.054 23798.054 -2450.8275 -2450.8275 78000 -8398.1561 -8398.1561 -8488.7899 -8488.7899 350.76195 350.76195 23754.151 23754.151 1168.8536 1168.8536 Loop time of 66.2214 on 1 procs for 1000 steps with 2000 atoms Performance: 1.305 ns/day, 18.395 hours/ns, 15.101 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.102 | 66.102 | 66.102 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024379 | 0.024379 | 0.024379 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.084955 | 0.084955 | 0.084955 | 0.0 | 0.13 Other | | 0.01023 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211126.0 ave 211126 max 211126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211126 Ave neighs/atom = 105.56300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.860309414956, Press = 0.462279644867329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8398.1561 -8398.1561 -8488.7899 -8488.7899 350.76195 350.76195 23754.151 23754.151 1168.8536 1168.8536 79000 -8406.6804 -8406.6804 -8491.5677 -8491.5677 328.52259 328.52259 23744.371 23744.371 845.81941 845.81941 Loop time of 66.3049 on 1 procs for 1000 steps with 2000 atoms Performance: 1.303 ns/day, 18.418 hours/ns, 15.082 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.185 | 66.185 | 66.185 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024517 | 0.024517 | 0.024517 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.084416 | 0.084416 | 0.084416 | 0.0 | 0.13 Other | | 0.01055 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211968.0 ave 211968 max 211968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211968 Ave neighs/atom = 105.98400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.877696859132, Press = -0.665176924719212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8406.6804 -8406.6804 -8491.5677 -8491.5677 328.52259 328.52259 23744.371 23744.371 845.81941 845.81941 80000 -8402.23 -8402.23 -8489.5623 -8489.5623 337.98492 337.98492 23775.578 23775.578 -740.3081 -740.3081 Loop time of 66.8297 on 1 procs for 1000 steps with 2000 atoms Performance: 1.293 ns/day, 18.564 hours/ns, 14.963 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.709 | 66.709 | 66.709 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024857 | 0.024857 | 0.024857 | 0.0 | 0.04 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.085014 | 0.085014 | 0.085014 | 0.0 | 0.13 Other | | 0.01048 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211638.0 ave 211638 max 211638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211638 Ave neighs/atom = 105.81900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.865654980514, Press = -0.436689101309339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8402.23 -8402.23 -8489.5623 -8489.5623 337.98492 337.98492 23775.578 23775.578 -740.3081 -740.3081 81000 -8400.9749 -8400.9749 -8487.2401 -8487.2401 333.85513 333.85513 23777.898 23777.898 -507.61925 -507.61925 Loop time of 66.5773 on 1 procs for 1000 steps with 2000 atoms Performance: 1.298 ns/day, 18.494 hours/ns, 15.020 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.455 | 66.455 | 66.455 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026567 | 0.026567 | 0.026567 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.085309 | 0.085309 | 0.085309 | 0.0 | 0.13 Other | | 0.01026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211376.0 ave 211376 max 211376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211376 Ave neighs/atom = 105.68800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.859371667236, Press = 0.0389167532757521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8400.9749 -8400.9749 -8487.2401 -8487.2401 333.85513 333.85513 23777.898 23777.898 -507.61925 -507.61925 82000 -8405.1376 -8405.1376 -8489.7419 -8489.7419 327.42721 327.42721 23743.479 23743.479 1340.5695 1340.5695 Loop time of 65.7184 on 1 procs for 1000 steps with 2000 atoms Performance: 1.315 ns/day, 18.255 hours/ns, 15.216 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.599 | 65.599 | 65.599 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024332 | 0.024332 | 0.024332 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.085012 | 0.085012 | 0.085012 | 0.0 | 0.13 Other | | 0.0102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211480.0 ave 211480 max 211480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211480 Ave neighs/atom = 105.74000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.887635165926, Press = 0.0838740445298562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8405.1376 -8405.1376 -8489.7419 -8489.7419 327.42721 327.42721 23743.479 23743.479 1340.5695 1340.5695 83000 -8401.0677 -8401.0677 -8489.1742 -8489.1742 340.98127 340.98127 23740.839 23740.839 1880.5364 1880.5364 Loop time of 66.977 on 1 procs for 1000 steps with 2000 atoms Performance: 1.290 ns/day, 18.605 hours/ns, 14.930 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.857 | 66.857 | 66.857 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024408 | 0.024408 | 0.024408 | 0.0 | 0.04 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.085514 | 0.085514 | 0.085514 | 0.0 | 0.13 Other | | 0.01026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211978.0 ave 211978 max 211978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211978 Ave neighs/atom = 105.98900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.922157108139, Press = -1.54373811436201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8401.0677 -8401.0677 -8489.1742 -8489.1742 340.98127 340.98127 23740.839 23740.839 1880.5364 1880.5364 84000 -8404.9562 -8404.9562 -8490.8999 -8490.8999 332.61118 332.61118 23808.642 23808.642 -3219.2752 -3219.2752 Loop time of 66.2758 on 1 procs for 1000 steps with 2000 atoms Performance: 1.304 ns/day, 18.410 hours/ns, 15.088 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.157 | 66.157 | 66.157 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024391 | 0.024391 | 0.024391 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.084378 | 0.084378 | 0.084378 | 0.0 | 0.13 Other | | 0.01016 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211918.0 ave 211918 max 211918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211918 Ave neighs/atom = 105.95900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.955955462933, Press = -0.579961368918244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8404.9562 -8404.9562 -8490.8999 -8490.8999 332.61118 332.61118 23808.642 23808.642 -3219.2752 -3219.2752 85000 -8401.204 -8401.204 -8488.3983 -8488.3983 337.45076 337.45076 23765.834 23765.834 212.85084 212.85084 Loop time of 66.3578 on 1 procs for 1000 steps with 2000 atoms Performance: 1.302 ns/day, 18.433 hours/ns, 15.070 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.235 | 66.235 | 66.235 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028109 | 0.028109 | 0.028109 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.084747 | 0.084747 | 0.084747 | 0.0 | 0.13 Other | | 0.01028 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211342.0 ave 211342 max 211342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211342 Ave neighs/atom = 105.67100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.974541065891, Press = 0.518887453943678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8401.204 -8401.204 -8488.3983 -8488.3983 337.45076 337.45076 23765.834 23765.834 212.85084 212.85084 86000 -8407.9268 -8407.9268 -8494.4929 -8494.4929 335.01987 335.01987 23737.892 23737.892 995.79599 995.79599 Loop time of 65.8719 on 1 procs for 1000 steps with 2000 atoms Performance: 1.312 ns/day, 18.298 hours/ns, 15.181 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.753 | 65.753 | 65.753 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024449 | 0.024449 | 0.024449 | 0.0 | 0.04 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.08421 | 0.08421 | 0.08421 | 0.0 | 0.13 Other | | 0.01019 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211466.0 ave 211466 max 211466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211466 Ave neighs/atom = 105.73300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.968558562558, Press = -0.387644466640684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8407.9268 -8407.9268 -8494.4929 -8494.4929 335.01987 335.01987 23737.892 23737.892 995.79599 995.79599 87000 -8403.4555 -8403.4555 -8489.6135 -8489.6135 333.44019 333.44019 23765.544 23765.544 -164.89317 -164.89317 Loop time of 67.2326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.285 ns/day, 18.676 hours/ns, 14.874 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.113 | 67.113 | 67.113 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024606 | 0.024606 | 0.024606 | 0.0 | 0.04 Output | 2.14e-05 | 2.14e-05 | 2.14e-05 | 0.0 | 0.00 Modify | 0.085123 | 0.085123 | 0.085123 | 0.0 | 0.13 Other | | 0.01024 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212540.0 ave 212540 max 212540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212540 Ave neighs/atom = 106.27000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.953345396448, Press = -0.66465033707429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8403.4555 -8403.4555 -8489.6135 -8489.6135 333.44019 333.44019 23765.544 23765.544 -164.89317 -164.89317 88000 -8404.4302 -8404.4302 -8489.6123 -8489.6123 329.66374 329.66374 23789.824 23789.824 -1931.8694 -1931.8694 Loop time of 66.6391 on 1 procs for 1000 steps with 2000 atoms Performance: 1.297 ns/day, 18.511 hours/ns, 15.006 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.519 | 66.519 | 66.519 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.08491 | 0.08491 | 0.08491 | 0.0 | 0.13 Other | | 0.01017 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211522.0 ave 211522 max 211522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211522 Ave neighs/atom = 105.76100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23761.4905082164 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0