# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645762205124*${_u_distance} variable latticeconst_converted equal 2.863645762205124*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364576220512 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_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 23483.232719831 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(1*1*${_u_distance}) variable V0_metal equal 23483.232719831/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.232719831*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.232719831 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 23483.233 23483.233 3915.4473 3915.4473 1000 -8403.4984 -8403.4984 -8486.2159 -8486.2159 320.12518 320.12518 23777.383 23777.383 -749.85505 -749.85505 Loop time of 81.1181 on 1 procs for 1000 steps with 2000 atoms Performance: 1.065 ns/day, 22.533 hours/ns, 12.328 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.997 | 80.997 | 80.997 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026098 | 0.026098 | 0.026098 | 0.0 | 0.03 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.084508 | 0.084508 | 0.084508 | 0.0 | 0.10 Other | | 0.01084 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8403.4984 -8403.4984 -8486.2159 -8486.2159 320.12518 320.12518 23777.383 23777.383 -749.85505 -749.85505 2000 -8404.4487 -8404.4487 -8490.2147 -8490.2147 331.92321 331.92321 23790.525 23790.525 -2120.9359 -2120.9359 Loop time of 91.5589 on 1 procs for 1000 steps with 2000 atoms Performance: 0.944 ns/day, 25.433 hours/ns, 10.922 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.437 | 91.437 | 91.437 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026095 | 0.026095 | 0.026095 | 0.0 | 0.03 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.085037 | 0.085037 | 0.085037 | 0.0 | 0.09 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224454.0 ave 224454 max 224454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224454 Ave neighs/atom = 112.22700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8404.4487 -8404.4487 -8490.2147 -8490.2147 331.92321 331.92321 23790.525 23790.525 -2120.9359 -2120.9359 3000 -8405.3518 -8405.3518 -8485.8041 -8485.8041 311.35867 311.35867 23736.038 23736.038 2212.4334 2212.4334 Loop time of 94.6519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.913 ns/day, 26.292 hours/ns, 10.565 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.53 | 94.53 | 94.53 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026005 | 0.026005 | 0.026005 | 0.0 | 0.03 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.085176 | 0.085176 | 0.085176 | 0.0 | 0.09 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224314.0 ave 224314 max 224314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224314 Ave neighs/atom = 112.15700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8405.3518 -8405.3518 -8485.8041 -8485.8041 311.35867 311.35867 23736.038 23736.038 2212.4334 2212.4334 4000 -8403.5435 -8403.5435 -8490.1228 -8490.1228 335.07069 335.07069 23736.47 23736.47 1629.6528 1629.6528 Loop time of 93.2114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.927 ns/day, 25.892 hours/ns, 10.728 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.068 | 93.068 | 93.068 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046291 | 0.046291 | 0.046291 | 0.0 | 0.05 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.085509 | 0.085509 | 0.085509 | 0.0 | 0.09 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224498.0 ave 224498 max 224498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224498 Ave neighs/atom = 112.24900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8403.5435 -8403.5435 -8490.1228 -8490.1228 335.07069 335.07069 23736.47 23736.47 1629.6528 1629.6528 5000 -8405.4635 -8405.4635 -8492.4819 -8492.4819 336.77035 336.77035 23778.041 23778.041 -1464.3481 -1464.3481 Loop time of 96.9209 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.922 hours/ns, 10.318 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.735 | 96.735 | 96.735 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025856 | 0.025856 | 0.025856 | 0.0 | 0.03 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.14858 | 0.14858 | 0.14858 | 0.0 | 0.15 Other | | 0.01185 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224424.0 ave 224424 max 224424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224424 Ave neighs/atom = 112.21200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.212712765787, Press = -193.202816660609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8405.4635 -8405.4635 -8492.4819 -8492.4819 336.77035 336.77035 23778.041 23778.041 -1464.3481 -1464.3481 6000 -8402.8836 -8402.8836 -8493.2524 -8493.2524 349.73656 349.73656 23769.355 23769.355 -911.59388 -911.59388 Loop time of 98.6942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.415 hours/ns, 10.132 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.548 | 98.548 | 98.548 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025761 | 0.025761 | 0.025761 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.1098 | 0.1098 | 0.1098 | 0.0 | 0.11 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224258.0 ave 224258 max 224258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224258 Ave neighs/atom = 112.12900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.881458624051, Press = 15.2535872590943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8402.8836 -8402.8836 -8493.2524 -8493.2524 349.73656 349.73656 23769.355 23769.355 -911.59388 -911.59388 7000 -8407.156 -8407.156 -8492.2959 -8492.2959 329.50001 329.50001 23749.572 23749.572 466.84511 466.84511 Loop time of 95.894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.637 hours/ns, 10.428 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.747 | 95.747 | 95.747 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045884 | 0.045884 | 0.045884 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.089838 | 0.089838 | 0.089838 | 0.0 | 0.09 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224284.0 ave 224284 max 224284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224284 Ave neighs/atom = 112.14200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.545864235999, Press = 20.9379756512049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8407.156 -8407.156 -8492.2959 -8492.2959 329.50001 329.50001 23749.572 23749.572 466.84511 466.84511 8000 -8402.9807 -8402.9807 -8490.2896 -8490.2896 337.89441 337.89441 23724.84 23724.84 2617.0629 2617.0629 Loop time of 95.4959 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.527 hours/ns, 10.472 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.308 | 95.308 | 95.308 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026198 | 0.026198 | 0.026198 | 0.0 | 0.03 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.16 Other | | 0.01136 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224364.0 ave 224364 max 224364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224364 Ave neighs/atom = 112.18200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.521781911207, Press = -17.0805274292322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8402.9807 -8402.9807 -8490.2896 -8490.2896 337.89441 337.89441 23724.84 23724.84 2617.0629 2617.0629 9000 -8405.7729 -8405.7729 -8489.7825 -8489.7825 325.12568 325.12568 23787.175 23787.175 -1841.1766 -1841.1766 Loop time of 95.6298 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.564 hours/ns, 10.457 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.436 | 95.436 | 95.436 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045992 | 0.045992 | 0.045992 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.13616 | 0.13616 | 0.13616 | 0.0 | 0.14 Other | | 0.01193 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224392.0 ave 224392 max 224392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224392 Ave neighs/atom = 112.19600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.930138045851, Press = -17.2094541365579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8405.7729 -8405.7729 -8489.7825 -8489.7825 325.12568 325.12568 23787.175 23787.175 -1841.1766 -1841.1766 10000 -8405.9573 -8405.9573 -8490.0054 -8490.0054 325.27489 325.27489 23780.961 23780.961 -1520.1557 -1520.1557 Loop time of 95.9613 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.656 hours/ns, 10.421 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.815 | 95.815 | 95.815 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026041 | 0.026041 | 0.026041 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.11 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224334.0 ave 224334 max 224334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224334 Ave neighs/atom = 112.16700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.952309246392, Press = 10.4163479239225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8405.9573 -8405.9573 -8490.0054 -8490.0054 325.27489 325.27489 23780.961 23780.961 -1520.1557 -1520.1557 11000 -8402.1889 -8402.1889 -8490.0741 -8490.0741 340.12466 340.12466 23749.17 23749.17 918.09437 918.09437 Loop time of 96.8173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.894 hours/ns, 10.329 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.682 | 96.682 | 96.682 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026253 | 0.026253 | 0.026253 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.097663 | 0.097663 | 0.097663 | 0.0 | 0.10 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224356.0 ave 224356 max 224356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224356 Ave neighs/atom = 112.17800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.086865920433, Press = 4.66829852971493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8402.1889 -8402.1889 -8490.0741 -8490.0741 340.12466 340.12466 23749.17 23749.17 918.09437 918.09437 12000 -8405.7953 -8405.7953 -8490.0583 -8490.0583 326.10666 326.10666 23752.843 23752.843 519.63765 519.63765 Loop time of 96.508 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.808 hours/ns, 10.362 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.382 | 96.382 | 96.382 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026066 | 0.026066 | 0.026066 | 0.0 | 0.03 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.08899 | 0.08899 | 0.08899 | 0.0 | 0.09 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224346.0 ave 224346 max 224346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224346 Ave neighs/atom = 112.17300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.865886096412, Press = -1.53240383058703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8405.7953 -8405.7953 -8490.0583 -8490.0583 326.10666 326.10666 23752.843 23752.843 519.63765 519.63765 13000 -8403.7561 -8403.7561 -8489.2376 -8489.2376 330.82216 330.82216 23764.479 23764.479 -70.184886 -70.184886 Loop time of 91.5794 on 1 procs for 1000 steps with 2000 atoms Performance: 0.943 ns/day, 25.439 hours/ns, 10.919 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.451 | 91.451 | 91.451 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026722 | 0.026722 | 0.026722 | 0.0 | 0.03 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.090405 | 0.090405 | 0.090405 | 0.0 | 0.10 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224340.0 ave 224340 max 224340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224340 Ave neighs/atom = 112.17000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.051309957871, Press = -1.14616424146002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8403.7561 -8403.7561 -8489.2376 -8489.2376 330.82216 330.82216 23764.479 23764.479 -70.184886 -70.184886 14000 -8399.6305 -8399.6305 -8487.1 -8487.1 338.51593 338.51593 23775.978 23775.978 -465.28543 -465.28543 Loop time of 94.0424 on 1 procs for 1000 steps with 2000 atoms Performance: 0.919 ns/day, 26.123 hours/ns, 10.634 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.89 | 93.89 | 93.89 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026108 | 0.026108 | 0.026108 | 0.0 | 0.03 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.11564 | 0.11564 | 0.11564 | 0.0 | 0.12 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224366.0 ave 224366 max 224366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224366 Ave neighs/atom = 112.18300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.297337644027, Press = -1.40249384770554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8399.6305 -8399.6305 -8487.1 -8487.1 338.51593 338.51593 23775.978 23775.978 -465.28543 -465.28543 15000 -8405.3634 -8405.3634 -8491.9332 -8491.9332 335.03423 335.03423 23762.572 23762.572 -351.57408 -351.57408 Loop time of 93.8724 on 1 procs for 1000 steps with 2000 atoms Performance: 0.920 ns/day, 26.076 hours/ns, 10.653 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.723 | 93.723 | 93.723 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025857 | 0.025857 | 0.025857 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.092258 | 0.092258 | 0.092258 | 0.0 | 0.10 Other | | 0.03094 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224442.0 ave 224442 max 224442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224442 Ave neighs/atom = 112.22100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.650552127304, Press = 0.467892733723966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8405.3634 -8405.3634 -8491.9332 -8491.9332 335.03423 335.03423 23762.572 23762.572 -351.57408 -351.57408 16000 -8399.2385 -8399.2385 -8486.7353 -8486.7353 338.62174 338.62174 23758.72 23758.72 788.33123 788.33123 Loop time of 94.9561 on 1 procs for 1000 steps with 2000 atoms Performance: 0.910 ns/day, 26.377 hours/ns, 10.531 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.778 | 94.778 | 94.778 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056085 | 0.056085 | 0.056085 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.11071 | 0.11071 | 0.11071 | 0.0 | 0.12 Other | | 0.01108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224342.0 ave 224342 max 224342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224342 Ave neighs/atom = 112.17100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.89666045042, Press = -0.360801296555157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8399.2385 -8399.2385 -8486.7353 -8486.7353 338.62174 338.62174 23758.72 23758.72 788.33123 788.33123 17000 -8404.5971 -8404.5971 -8489.0435 -8489.0435 326.81629 326.81629 23758.68 23758.68 315.76015 315.76015 Loop time of 94.3121 on 1 procs for 1000 steps with 2000 atoms Performance: 0.916 ns/day, 26.198 hours/ns, 10.603 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.155 | 94.155 | 94.155 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02619 | 0.02619 | 0.02619 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.10998 | 0.10998 | 0.10998 | 0.0 | 0.12 Other | | 0.02123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224448.0 ave 224448 max 224448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224448 Ave neighs/atom = 112.22400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.052136842522, Press = -2.96225489419658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8404.5971 -8404.5971 -8489.0435 -8489.0435 326.81629 326.81629 23758.68 23758.68 315.76015 315.76015 18000 -8403.4901 -8403.4901 -8488.9556 -8488.9556 330.76042 330.76042 23787.835 23787.835 -1625.6536 -1625.6536 Loop time of 96.2086 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.725 hours/ns, 10.394 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.082 | 96.082 | 96.082 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02593 | 0.02593 | 0.02593 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.08957 | 0.08957 | 0.08957 | 0.0 | 0.09 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224344.0 ave 224344 max 224344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224344 Ave neighs/atom = 112.17200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.048548990598, Press = -1.75802745915899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8403.4901 -8403.4901 -8488.9556 -8488.9556 330.76042 330.76042 23787.835 23787.835 -1625.6536 -1625.6536 19000 -8404.1956 -8404.1956 -8491.4596 -8491.4596 337.72071 337.72071 23763.012 23763.012 -234.79186 -234.79186 Loop time of 96.943 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.929 hours/ns, 10.315 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.794 | 96.794 | 96.794 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027465 | 0.027465 | 0.027465 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11043 | 0.11043 | 0.11043 | 0.0 | 0.11 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224302.0 ave 224302 max 224302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224302 Ave neighs/atom = 112.15100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.192756423891, Press = 5.09081181108049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8404.1956 -8404.1956 -8491.4596 -8491.4596 337.72071 337.72071 23763.012 23763.012 -234.79186 -234.79186 20000 -8405.2883 -8405.2883 -8490.9492 -8490.9492 331.51631 331.51631 23712.257 23712.257 3378.8139 3378.8139 Loop time of 92.4617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.934 ns/day, 25.684 hours/ns, 10.815 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.335 | 92.335 | 92.335 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.089326 | 0.089326 | 0.089326 | 0.0 | 0.10 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224268.0 ave 224268 max 224268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224268 Ave neighs/atom = 112.13400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.223771664679, Press = -1.81079800640935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8405.2883 -8405.2883 -8490.9492 -8490.9492 331.51631 331.51631 23712.257 23712.257 3378.8139 3378.8139 21000 -8406.5959 -8406.5959 -8492.1786 -8492.1786 331.21386 331.21386 23783.117 23783.117 -1831.2171 -1831.2171 Loop time of 92.1368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.938 ns/day, 25.594 hours/ns, 10.853 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.95 | 91.95 | 91.95 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046311 | 0.046311 | 0.046311 | 0.0 | 0.05 Output | 5.99e-05 | 5.99e-05 | 5.99e-05 | 0.0 | 0.00 Modify | 0.12987 | 0.12987 | 0.12987 | 0.0 | 0.14 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224358.0 ave 224358 max 224358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224358 Ave neighs/atom = 112.17900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.115242840705, Press = -3.58299657415015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8406.5959 -8406.5959 -8492.1786 -8492.1786 331.21386 331.21386 23783.117 23783.117 -1831.2171 -1831.2171 22000 -8402.5814 -8402.5814 -8489.7034 -8489.7034 337.17119 337.17119 23788.076 23788.076 -1783.9859 -1783.9859 Loop time of 97.4774 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.077 hours/ns, 10.259 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.33 | 97.33 | 97.33 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026629 | 0.026629 | 0.026629 | 0.0 | 0.03 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.11024 | 0.11024 | 0.11024 | 0.0 | 0.11 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224326.0 ave 224326 max 224326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224326 Ave neighs/atom = 112.16300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.077197942673, Press = 2.1081651200971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8402.5814 -8402.5814 -8489.7034 -8489.7034 337.17119 337.17119 23788.076 23788.076 -1783.9859 -1783.9859 23000 -8405.0146 -8405.0146 -8489.0045 -8489.0045 325.04924 325.04924 23721.421 23721.421 3010.8547 3010.8547 Loop time of 96.4154 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.782 hours/ns, 10.372 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.249 | 96.249 | 96.249 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046094 | 0.046094 | 0.046094 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10974 | 0.10974 | 0.10974 | 0.0 | 0.11 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224350.0 ave 224350 max 224350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224350 Ave neighs/atom = 112.17500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.901263151506, Press = 1.77690452836834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8405.0146 -8405.0146 -8489.0045 -8489.0045 325.04924 325.04924 23721.421 23721.421 3010.8547 3010.8547 24000 -8403.1657 -8403.1657 -8490.0234 -8490.0234 336.14828 336.14828 23761.274 23761.274 23.526009 23.526009 Loop time of 96.589 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.830 hours/ns, 10.353 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.421 | 96.421 | 96.421 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026414 | 0.026414 | 0.026414 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.11047 | 0.11047 | 0.11047 | 0.0 | 0.11 Other | | 0.03124 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224342.0 ave 224342 max 224342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224342 Ave neighs/atom = 112.17100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.927940130507, Press = -4.21335222324444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8403.1657 -8403.1657 -8490.0234 -8490.0234 336.14828 336.14828 23761.274 23761.274 23.526009 23.526009 25000 -8406.3835 -8406.3835 -8491.1551 -8491.1551 328.07494 328.07494 23777.35 23777.35 -1367.8394 -1367.8394 Loop time of 96.8355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.899 hours/ns, 10.327 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.688 | 96.688 | 96.688 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046288 | 0.046288 | 0.046288 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090165 | 0.090165 | 0.090165 | 0.0 | 0.09 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224394.0 ave 224394 max 224394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224394 Ave neighs/atom = 112.19700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.850187829122, Press = -0.46616956709682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8406.3835 -8406.3835 -8491.1551 -8491.1551 328.07494 328.07494 23777.35 23777.35 -1367.8394 -1367.8394 26000 -8402.9947 -8402.9947 -8491.7962 -8491.7962 343.67091 343.67091 23762.989 23762.989 -280.97808 -280.97808 Loop time of 97.1683 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 26.991 hours/ns, 10.291 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.972 | 96.972 | 96.972 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066281 | 0.066281 | 0.066281 | 0.0 | 0.07 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.12 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224306.0 ave 224306 max 224306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224306 Ave neighs/atom = 112.15300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.792428923971, Press = 0.710633417289675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8402.9947 -8402.9947 -8491.7962 -8491.7962 343.67091 343.67091 23762.989 23762.989 -280.97808 -280.97808 27000 -8405.928 -8405.928 -8490.0717 -8490.0717 325.64466 325.64466 23752.027 23752.027 665.87175 665.87175 Loop time of 104.196 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.943 hours/ns, 9.597 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.01 | 104.01 | 104.01 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048427 | 0.048427 | 0.048427 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.10025 | 0.10025 | 0.10025 | 0.0 | 0.10 Other | | 0.03388 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224346.0 ave 224346 max 224346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224346 Ave neighs/atom = 112.17300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.698166472498, Press = -0.504513620773054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8405.928 -8405.928 -8490.0717 -8490.0717 325.64466 325.64466 23752.027 23752.027 665.87175 665.87175 28000 -8408.2515 -8408.2515 -8492.6452 -8492.6452 326.61209 326.61209 23756.063 23756.063 -66.969451 -66.969451 Loop time of 104.136 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.927 hours/ns, 9.603 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.98 | 103.98 | 103.98 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047433 | 0.047433 | 0.047433 | 0.0 | 0.05 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.096948 | 0.096948 | 0.096948 | 0.0 | 0.09 Other | | 0.01164 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224370.0 ave 224370 max 224370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224370 Ave neighs/atom = 112.18500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.748441700342, Press = -1.68935099684522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8408.2515 -8408.2515 -8492.6452 -8492.6452 326.61209 326.61209 23756.063 23756.063 -66.969451 -66.969451 29000 -8403.511 -8403.511 -8490.4964 -8490.4964 336.64254 336.64254 23763.559 23763.559 -168.83243 -168.83243 Loop time of 97.8898 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.192 hours/ns, 10.216 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.709 | 97.709 | 97.709 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046855 | 0.046855 | 0.046855 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12285 | 0.12285 | 0.12285 | 0.0 | 0.13 Other | | 0.01151 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224336.0 ave 224336 max 224336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224336 Ave neighs/atom = 112.16800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.637124706184, Press = -0.707310641741782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8403.511 -8403.511 -8490.4964 -8490.4964 336.64254 336.64254 23763.559 23763.559 -168.83243 -168.83243 30000 -8405.4488 -8405.4488 -8492.1992 -8492.1992 335.73297 335.73297 23762.024 23762.024 -353.43086 -353.43086 Loop time of 98.0885 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.247 hours/ns, 10.195 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.898 | 97.898 | 97.898 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026921 | 0.026921 | 0.026921 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.1521 | 0.1521 | 0.1521 | 0.0 | 0.16 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224326.0 ave 224326 max 224326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224326 Ave neighs/atom = 112.16300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.691842795542, Press = -0.753540100208802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8405.4488 -8405.4488 -8492.1992 -8492.1992 335.73297 335.73297 23762.024 23762.024 -353.43086 -353.43086 31000 -8404.9064 -8404.9064 -8492.3369 -8492.3369 338.36506 338.36506 23758.192 23758.192 20.069646 20.069646 Loop time of 98.5566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.377 hours/ns, 10.146 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.384 | 98.384 | 98.384 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027444 | 0.027444 | 0.027444 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.13344 | 0.13344 | 0.13344 | 0.0 | 0.14 Other | | 0.01137 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224304.0 ave 224304 max 224304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224304 Ave neighs/atom = 112.15200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.753920924305, Press = -0.287206535835433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8404.9064 -8404.9064 -8492.3369 -8492.3369 338.36506 338.36506 23758.192 23758.192 20.069646 20.069646 32000 -8407.2759 -8407.2759 -8490.9871 -8490.9871 323.97112 323.97112 23745.477 23745.477 950.64802 950.64802 Loop time of 100.411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.860 ns/day, 27.892 hours/ns, 9.959 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.24 | 100.24 | 100.24 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027498 | 0.027498 | 0.027498 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.11325 | 0.11325 | 0.11325 | 0.0 | 0.11 Other | | 0.03156 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224328.0 ave 224328 max 224328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224328 Ave neighs/atom = 112.16400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.824148878407, Press = 0.262326708233417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8407.2759 -8407.2759 -8490.9871 -8490.9871 323.97112 323.97112 23745.477 23745.477 950.64802 950.64802 33000 -8405.1079 -8405.1079 -8490.1066 -8490.1066 328.9534 328.9534 23737.543 23737.543 1690.9714 1690.9714 Loop time of 97.9456 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.207 hours/ns, 10.210 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.813 | 97.813 | 97.813 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027267 | 0.027267 | 0.027267 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.093617 | 0.093617 | 0.093617 | 0.0 | 0.10 Other | | 0.01167 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224354.0 ave 224354 max 224354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224354 Ave neighs/atom = 112.17700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.757566035522, Press = -1.43322854596718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8405.1079 -8405.1079 -8490.1066 -8490.1066 328.9534 328.9534 23737.543 23737.543 1690.9714 1690.9714 34000 -8406.3339 -8406.3339 -8490.639 -8490.639 326.26944 326.26944 23774.967 23774.967 -958.2876 -958.2876 Loop time of 99.9339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.759 hours/ns, 10.007 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.74 | 99.74 | 99.74 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04736 | 0.04736 | 0.04736 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.13522 | 0.13522 | 0.13522 | 0.0 | 0.14 Other | | 0.0116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224426.0 ave 224426 max 224426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224426 Ave neighs/atom = 112.21300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.747325375235, Press = -2.43670866165402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8406.3339 -8406.3339 -8490.639 -8490.639 326.26944 326.26944 23774.967 23774.967 -958.2876 -958.2876 35000 -8403.4191 -8403.4191 -8488.6709 -8488.6709 329.9333 329.9333 23793.699 23793.699 -2032.9602 -2032.9602 Loop time of 98.2979 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.305 hours/ns, 10.173 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.144 | 98.144 | 98.144 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02783 | 0.02783 | 0.02783 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11448 | 0.11448 | 0.11448 | 0.0 | 0.12 Other | | 0.01163 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224302.0 ave 224302 max 224302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224302 Ave neighs/atom = 112.15100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.695674869195, Press = 0.7685689477159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8403.4191 -8403.4191 -8488.6709 -8488.6709 329.9333 329.9333 23793.699 23793.699 -2032.9602 -2032.9602 36000 -8405.1577 -8405.1577 -8491.1856 -8491.1856 332.93659 332.93659 23722.498 23722.498 2664.5547 2664.5547 Loop time of 102.096 on 1 procs for 1000 steps with 2000 atoms Performance: 0.846 ns/day, 28.360 hours/ns, 9.795 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.93 | 101.93 | 101.93 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03587 | 0.03587 | 0.03587 | 0.0 | 0.04 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.11431 | 0.11431 | 0.11431 | 0.0 | 0.11 Other | | 0.01177 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224328.0 ave 224328 max 224328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224328 Ave neighs/atom = 112.16400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.69566934507, Press = 1.19821085864509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8405.1577 -8405.1577 -8491.1856 -8491.1856 332.93659 332.93659 23722.498 23722.498 2664.5547 2664.5547 37000 -8406.9423 -8406.9423 -8490.524 -8490.524 323.46996 323.46996 23739.959 23739.959 1308.0754 1308.0754 Loop time of 100.093 on 1 procs for 1000 steps with 2000 atoms Performance: 0.863 ns/day, 27.804 hours/ns, 9.991 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.959 | 99.959 | 99.959 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027644 | 0.027644 | 0.027644 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.094636 | 0.094636 | 0.094636 | 0.0 | 0.09 Other | | 0.01175 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224410.0 ave 224410 max 224410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224410 Ave neighs/atom = 112.20500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.595965197952, Press = -2.36980565591749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8406.9423 -8406.9423 -8490.524 -8490.524 323.46996 323.46996 23739.959 23739.959 1308.0754 1308.0754 38000 -8403.2818 -8403.2818 -8488.988 -8488.988 331.69163 331.69163 23771.585 23771.585 -608.73758 -608.73758 Loop time of 98.7676 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.435 hours/ns, 10.125 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.574 | 98.574 | 98.574 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027168 | 0.027168 | 0.027168 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.15431 | 0.15431 | 0.15431 | 0.0 | 0.16 Other | | 0.0118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224402.0 ave 224402 max 224402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224402 Ave neighs/atom = 112.20100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.558095248135, Press = -1.01169943958421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8403.2818 -8403.2818 -8488.988 -8488.988 331.69163 331.69163 23771.585 23771.585 -608.73758 -608.73758 39000 -8403.6786 -8403.6786 -8490.2235 -8490.2235 334.9374 334.9374 23767.183 23767.183 -404.87476 -404.87476 Loop time of 97.8921 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.192 hours/ns, 10.215 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.74 | 97.74 | 97.74 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026848 | 0.026848 | 0.026848 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11403 | 0.11403 | 0.11403 | 0.0 | 0.12 Other | | 0.01154 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224430.0 ave 224430 max 224430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224430 Ave neighs/atom = 112.21500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.505149486343, Press = -0.181639993049668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8403.6786 -8403.6786 -8490.2235 -8490.2235 334.9374 334.9374 23767.183 23767.183 -404.87476 -404.87476 40000 -8404.0767 -8404.0767 -8490.119 -8490.119 332.99239 332.99239 23747.063 23747.063 996.64348 996.64348 Loop time of 100.755 on 1 procs for 1000 steps with 2000 atoms Performance: 0.858 ns/day, 27.988 hours/ns, 9.925 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.61 | 100.61 | 100.61 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027661 | 0.027661 | 0.027661 | 0.0 | 0.03 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.10585 | 0.10585 | 0.10585 | 0.0 | 0.11 Other | | 0.01172 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224366.0 ave 224366 max 224366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224366 Ave neighs/atom = 112.18300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.530725494299, Press = -0.262225473038835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8404.0767 -8404.0767 -8490.119 -8490.119 332.99239 332.99239 23747.063 23747.063 996.64348 996.64348 41000 -8403.7438 -8403.7438 -8491.1273 -8491.1273 338.18309 338.18309 23756.054 23756.054 389.2083 389.2083 Loop time of 99.6841 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.690 hours/ns, 10.032 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.51 | 99.51 | 99.51 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027164 | 0.027164 | 0.027164 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.1351 | 0.1351 | 0.1351 | 0.0 | 0.14 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224384.0 ave 224384 max 224384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224384 Ave neighs/atom = 112.19200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.625055009466, Press = -2.18733669457119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8403.7438 -8403.7438 -8491.1273 -8491.1273 338.18309 338.18309 23756.054 23756.054 389.2083 389.2083 42000 -8402.141 -8402.141 -8487.6978 -8487.6978 331.11347 331.11347 23804.98 23804.98 -2555.13 -2555.13 Loop time of 99.1031 on 1 procs for 1000 steps with 2000 atoms Performance: 0.872 ns/day, 27.529 hours/ns, 10.091 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.96 | 98.96 | 98.96 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02741 | 0.02741 | 0.02741 | 0.0 | 0.03 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.10406 | 0.10406 | 0.10406 | 0.0 | 0.10 Other | | 0.01169 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224356.0 ave 224356 max 224356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224356 Ave neighs/atom = 112.17800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.672972467354, Press = -0.688322817615963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8402.141 -8402.141 -8487.6978 -8487.6978 331.11347 331.11347 23804.98 23804.98 -2555.13 -2555.13 43000 -8404.7729 -8404.7729 -8491.9859 -8491.9859 337.5234 337.5234 23743.816 23743.816 1003.5852 1003.5852 Loop time of 98.7456 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.429 hours/ns, 10.127 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.567 | 98.567 | 98.567 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051053 | 0.051053 | 0.051053 | 0.0 | 0.05 Output | 0.0001391 | 0.0001391 | 0.0001391 | 0.0 | 0.00 Modify | 0.11602 | 0.11602 | 0.11602 | 0.0 | 0.12 Other | | 0.01186 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224332.0 ave 224332 max 224332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224332 Ave neighs/atom = 112.16600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.757852446645, Press = 1.09526747537449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8404.7729 -8404.7729 -8491.9859 -8491.9859 337.5234 337.5234 23743.816 23743.816 1003.5852 1003.5852 44000 -8403.4707 -8403.4707 -8487.9485 -8487.9485 326.938 326.938 23733.005 23733.005 2485.3184 2485.3184 Loop time of 93.1091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.928 ns/day, 25.864 hours/ns, 10.740 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.924 | 92.924 | 92.924 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048053 | 0.048053 | 0.048053 | 0.0 | 0.05 Output | 6.84e-05 | 6.84e-05 | 6.84e-05 | 0.0 | 0.00 Modify | 0.12513 | 0.12513 | 0.12513 | 0.0 | 0.13 Other | | 0.01206 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224354.0 ave 224354 max 224354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224354 Ave neighs/atom = 112.17700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.761405248038, Press = -1.36049043846776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8403.4707 -8403.4707 -8487.9485 -8487.9485 326.938 326.938 23733.005 23733.005 2485.3184 2485.3184 45000 -8408.9291 -8408.9291 -8492.3238 -8492.3238 322.74606 322.74606 23784.969 23784.969 -2071.5064 -2071.5064 Loop time of 90.6142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.953 ns/day, 25.171 hours/ns, 11.036 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.461 | 90.461 | 90.461 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03114 | 0.03114 | 0.03114 | 0.0 | 0.03 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.11107 | 0.11107 | 0.11107 | 0.0 | 0.12 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224410.0 ave 224410 max 224410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224410 Ave neighs/atom = 112.20500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.719380480848, Press = -2.24423152349424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8408.9291 -8408.9291 -8492.3238 -8492.3238 322.74606 322.74606 23784.969 23784.969 -2071.5064 -2071.5064 46000 -8404.2901 -8404.2901 -8490.6589 -8490.6589 334.25639 334.25639 23780.587 23780.587 -1517.6229 -1517.6229 Loop time of 88.0078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.982 ns/day, 24.447 hours/ns, 11.363 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.881 | 87.881 | 87.881 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026081 | 0.026081 | 0.026081 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090034 | 0.090034 | 0.090034 | 0.0 | 0.10 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224290.0 ave 224290 max 224290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224290 Ave neighs/atom = 112.14500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.740416897421, Press = 1.37299886247226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8404.2901 -8404.2901 -8490.6589 -8490.6589 334.25639 334.25639 23780.587 23780.587 -1517.6229 -1517.6229 47000 -8407.2031 -8407.2031 -8493.5104 -8493.5104 334.01839 334.01839 23701.066 23701.066 3664.6714 3664.6714 Loop time of 89.2834 on 1 procs for 1000 steps with 2000 atoms Performance: 0.968 ns/day, 24.801 hours/ns, 11.200 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.156 | 89.156 | 89.156 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025875 | 0.025875 | 0.025875 | 0.0 | 0.03 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.090232 | 0.090232 | 0.090232 | 0.0 | 0.10 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224330.0 ave 224330 max 224330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224330 Ave neighs/atom = 112.16500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.688328563046, Press = 0.127965671602277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8407.2031 -8407.2031 -8493.5104 -8493.5104 334.01839 334.01839 23701.066 23701.066 3664.6714 3664.6714 48000 -8405.6051 -8405.6051 -8491.0389 -8491.0389 330.63762 330.63762 23762.533 23762.533 -323.58165 -323.58165 Loop time of 91.1384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.948 ns/day, 25.316 hours/ns, 10.972 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.976 | 90.976 | 90.976 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025996 | 0.025996 | 0.025996 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.12534 | 0.12534 | 0.12534 | 0.0 | 0.14 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224396.0 ave 224396 max 224396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224396 Ave neighs/atom = 112.19800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.682752994137, Press = -1.80746955472696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8405.6051 -8405.6051 -8491.0389 -8491.0389 330.63762 330.63762 23762.533 23762.533 -323.58165 -323.58165 49000 -8403.9725 -8403.9725 -8490.4598 -8490.4598 334.71486 334.71486 23786.474 23786.474 -1814.2857 -1814.2857 Loop time of 89.3758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.827 hours/ns, 11.189 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.239 | 89.239 | 89.239 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026653 | 0.026653 | 0.026653 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.099017 | 0.099017 | 0.099017 | 0.0 | 0.11 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224350.0 ave 224350 max 224350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224350 Ave neighs/atom = 112.17500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.67495739259, Press = -0.467890693364675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8403.9725 -8403.9725 -8490.4598 -8490.4598 334.71486 334.71486 23786.474 23786.474 -1814.2857 -1814.2857 50000 -8398.4987 -8398.4987 -8489.1982 -8489.1982 351.01627 351.01627 23768.351 23768.351 -90.529413 -90.529413 Loop time of 87.7949 on 1 procs for 1000 steps with 2000 atoms Performance: 0.984 ns/day, 24.387 hours/ns, 11.390 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.668 | 87.668 | 87.668 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025978 | 0.025978 | 0.025978 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.090125 | 0.090125 | 0.090125 | 0.0 | 0.10 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224300.0 ave 224300 max 224300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224300 Ave neighs/atom = 112.15000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.722298786901, Press = 0.873697063743434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8398.4987 -8398.4987 -8489.1982 -8489.1982 351.01627 351.01627 23768.351 23768.351 -90.529413 -90.529413 51000 -8405.4381 -8405.4381 -8491.7627 -8491.7627 334.08545 334.08545 23726.468 23726.468 2291.0345 2291.0345 Loop time of 89.1288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.969 ns/day, 24.758 hours/ns, 11.220 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.943 | 88.943 | 88.943 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046166 | 0.046166 | 0.046166 | 0.0 | 0.05 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.12901 | 0.12901 | 0.12901 | 0.0 | 0.14 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224332.0 ave 224332 max 224332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224332 Ave neighs/atom = 112.16600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.79032632589, Press = -0.886354119606572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8405.4381 -8405.4381 -8491.7627 -8491.7627 334.08545 334.08545 23726.468 23726.468 2291.0345 2291.0345 52000 -8400.9017 -8400.9017 -8487.0974 -8487.0974 333.5861 333.5861 23812.217 23812.217 -2754.3675 -2754.3675 Loop time of 89.3318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.814 hours/ns, 11.194 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.184 | 89.184 | 89.184 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026104 | 0.026104 | 0.026104 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11042 | 0.11042 | 0.11042 | 0.0 | 0.12 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224336.0 ave 224336 max 224336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224336 Ave neighs/atom = 112.16800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838512427324, Press = -3.15030339789259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8400.9017 -8400.9017 -8487.0974 -8487.0974 333.5861 333.5861 23812.217 23812.217 -2754.3675 -2754.3675 53000 -8404.94 -8404.94 -8489.722 -8489.722 328.11534 328.11534 23792.398 23792.398 -2018.0873 -2018.0873 Loop time of 86.8771 on 1 procs for 1000 steps with 2000 atoms Performance: 0.995 ns/day, 24.133 hours/ns, 11.511 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.698 | 86.698 | 86.698 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046099 | 0.046099 | 0.046099 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.14 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224368.0 ave 224368 max 224368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224368 Ave neighs/atom = 112.18400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.870272235343, Press = 1.19555063137248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8404.94 -8404.94 -8489.722 -8489.722 328.11534 328.11534 23792.398 23792.398 -2018.0873 -2018.0873 54000 -8405.5612 -8405.5612 -8492.146 -8492.146 335.09212 335.09212 23736.963 23736.963 1459.5822 1459.5822 Loop time of 87.2779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.990 ns/day, 24.244 hours/ns, 11.458 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.126 | 87.126 | 87.126 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040764 | 0.040764 | 0.040764 | 0.0 | 0.05 Output | 2.1e-05 | 2.1e-05 | 2.1e-05 | 0.0 | 0.00 Modify | 0.099791 | 0.099791 | 0.099791 | 0.0 | 0.11 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224314.0 ave 224314 max 224314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224314 Ave neighs/atom = 112.15700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.867100908921, Press = 0.215513994530844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8405.5612 -8405.5612 -8492.146 -8492.146 335.09212 335.09212 23736.963 23736.963 1459.5822 1459.5822 55000 -8402.7099 -8402.7099 -8488.8374 -8488.8374 333.32231 333.32231 23754.911 23754.911 768.55181 768.55181 Loop time of 90.3094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.957 ns/day, 25.086 hours/ns, 11.073 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.181 | 90.181 | 90.181 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026375 | 0.026375 | 0.026375 | 0.0 | 0.03 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.090669 | 0.090669 | 0.090669 | 0.0 | 0.10 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224370.0 ave 224370 max 224370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224370 Ave neighs/atom = 112.18500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.812691846169, Press = -1.62004075743781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8402.7099 -8402.7099 -8488.8374 -8488.8374 333.32231 333.32231 23754.911 23754.911 768.55181 768.55181 56000 -8406.1136 -8406.1136 -8491.8529 -8491.8529 331.82015 331.82015 23789.019 23789.019 -2274.0817 -2274.0817 Loop time of 87.4635 on 1 procs for 1000 steps with 2000 atoms Performance: 0.988 ns/day, 24.295 hours/ns, 11.433 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.332 | 87.332 | 87.332 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026126 | 0.026126 | 0.026126 | 0.0 | 0.03 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.093843 | 0.093843 | 0.093843 | 0.0 | 0.11 Other | | 0.01134 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224314.0 ave 224314 max 224314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224314 Ave neighs/atom = 112.15700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.816792496252, Press = -0.665725344195197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8406.1136 -8406.1136 -8491.8529 -8491.8529 331.82015 331.82015 23789.019 23789.019 -2274.0817 -2274.0817 57000 -8403.1556 -8403.1556 -8490.2338 -8490.2338 337.00156 337.00156 23758.782 23758.782 261.74128 261.74128 Loop time of 89.3441 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.818 hours/ns, 11.193 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.217 | 89.217 | 89.217 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026108 | 0.026108 | 0.026108 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.089542 | 0.089542 | 0.089542 | 0.0 | 0.10 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224310.0 ave 224310 max 224310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224310 Ave neighs/atom = 112.15500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.814609294701, Press = 0.631886589409045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8403.1556 -8403.1556 -8490.2338 -8490.2338 337.00156 337.00156 23758.782 23758.782 261.74128 261.74128 58000 -8405.2831 -8405.2831 -8492.091 -8492.091 335.95538 335.95538 23746.046 23746.046 846.84096 846.84096 Loop time of 85.99 on 1 procs for 1000 steps with 2000 atoms Performance: 1.005 ns/day, 23.886 hours/ns, 11.629 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.841 | 85.841 | 85.841 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026548 | 0.026548 | 0.026548 | 0.0 | 0.03 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.11076 | 0.11076 | 0.11076 | 0.0 | 0.13 Other | | 0.01134 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224330.0 ave 224330 max 224330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224330 Ave neighs/atom = 112.16500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.864096429176, Press = -0.363092072117958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8405.2831 -8405.2831 -8492.091 -8492.091 335.95538 335.95538 23746.046 23746.046 846.84096 846.84096 59000 -8400.1134 -8400.1134 -8488.509 -8488.509 342.10004 342.10004 23777.035 23777.035 -582.33178 -582.33178 Loop time of 82.5208 on 1 procs for 1000 steps with 2000 atoms Performance: 1.047 ns/day, 22.922 hours/ns, 12.118 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.365 | 82.365 | 82.365 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11887 | 0.11887 | 0.11887 | 0.0 | 0.14 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224272.0 ave 224272 max 224272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224272 Ave neighs/atom = 112.13600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.914445336475, Press = -0.986316627863903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8400.1134 -8400.1134 -8488.509 -8488.509 342.10004 342.10004 23777.035 23777.035 -582.33178 -582.33178 60000 -8402.94 -8402.94 -8487.7401 -8487.7401 328.18526 328.18526 23786.27 23786.27 -1376.046 -1376.046 Loop time of 81.9173 on 1 procs for 1000 steps with 2000 atoms Performance: 1.055 ns/day, 22.755 hours/ns, 12.207 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.788 | 81.788 | 81.788 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026547 | 0.026547 | 0.026547 | 0.0 | 0.03 Output | 7.39e-05 | 7.39e-05 | 7.39e-05 | 0.0 | 0.00 Modify | 0.091999 | 0.091999 | 0.091999 | 0.0 | 0.11 Other | | 0.01105 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224372.0 ave 224372 max 224372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224372 Ave neighs/atom = 112.18600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910030206461, Press = 0.0199219195834064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8402.94 -8402.94 -8487.7401 -8487.7401 328.18526 328.18526 23786.27 23786.27 -1376.046 -1376.046 61000 -8402.2345 -8402.2345 -8489.863 -8489.863 339.13134 339.13134 23737.126 23737.126 1881.0619 1881.0619 Loop time of 82.082 on 1 procs for 1000 steps with 2000 atoms Performance: 1.053 ns/day, 22.801 hours/ns, 12.183 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.933 | 81.933 | 81.933 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027957 | 0.027957 | 0.027957 | 0.0 | 0.03 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.11047 | 0.11047 | 0.11047 | 0.0 | 0.13 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224348.0 ave 224348 max 224348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224348 Ave neighs/atom = 112.17400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.884413755321, Press = 1.33986086572503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8402.2345 -8402.2345 -8489.863 -8489.863 339.13134 339.13134 23737.126 23737.126 1881.0619 1881.0619 62000 -8406.5489 -8406.5489 -8491.504 -8491.504 328.78516 328.78516 23708.867 23708.867 3579.2517 3579.2517 Loop time of 82.2771 on 1 procs for 1000 steps with 2000 atoms Performance: 1.050 ns/day, 22.855 hours/ns, 12.154 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.148 | 82.148 | 82.148 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025734 | 0.025734 | 0.025734 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.08966 | 0.08966 | 0.08966 | 0.0 | 0.11 Other | | 0.01346 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224436.0 ave 224436 max 224436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224436 Ave neighs/atom = 112.21800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.86904748453, Press = -1.66340864484795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8406.5489 -8406.5489 -8491.504 -8491.504 328.78516 328.78516 23708.867 23708.867 3579.2517 3579.2517 63000 -8400.6089 -8400.6089 -8488.9484 -8488.9484 341.88325 341.88325 23789.683 23789.683 -1603.6971 -1603.6971 Loop time of 82.2331 on 1 procs for 1000 steps with 2000 atoms Performance: 1.051 ns/day, 22.843 hours/ns, 12.161 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.086 | 82.086 | 82.086 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025796 | 0.025796 | 0.025796 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.10985 | 0.10985 | 0.10985 | 0.0 | 0.13 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224402.0 ave 224402 max 224402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224402 Ave neighs/atom = 112.20100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888644472377, Press = -0.90201328215964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8400.6089 -8400.6089 -8488.9484 -8488.9484 341.88325 341.88325 23789.683 23789.683 -1603.6971 -1603.6971 64000 -8405.9118 -8405.9118 -8492.9249 -8492.9249 336.74995 336.74995 23771.315 23771.315 -1174.0562 -1174.0562 Loop time of 81.2006 on 1 procs for 1000 steps with 2000 atoms Performance: 1.064 ns/day, 22.556 hours/ns, 12.315 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.067 | 81.067 | 81.067 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.095412 | 0.095412 | 0.095412 | 0.0 | 0.12 Other | | 0.01187 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224352.0 ave 224352 max 224352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224352 Ave neighs/atom = 112.17600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.927121606283, Press = 0.114592091229908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8405.9118 -8405.9118 -8492.9249 -8492.9249 336.74995 336.74995 23771.315 23771.315 -1174.0562 -1174.0562 65000 -8398.2644 -8398.2644 -8487.3732 -8487.3732 344.86015 344.86015 23762.076 23762.076 578.00247 578.00247 Loop time of 83.2661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.038 ns/day, 23.129 hours/ns, 12.010 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.118 | 83.118 | 83.118 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046165 | 0.046165 | 0.046165 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090419 | 0.090419 | 0.090419 | 0.0 | 0.11 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224282.0 ave 224282 max 224282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224282 Ave neighs/atom = 112.14100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23761.3204201563 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0