# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.072935052216053*${_u_distance} variable latticeconst_converted equal 4.072935052216053*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07293505221605 Lattice spacing in x,y,z = 4.0729351 4.0729351 4.0729351 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.729351 40.729351 40.729351) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 kim_interactions Ag #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_000 pair_coeff * * Ag #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67565.1047480748 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67565.1047480748/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67565.1047480748/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67565.1047480748/(1*1*${_u_distance}) variable V0_metal equal 67565.1047480748/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67565.1047480748*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67565.1047480748 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11238.129 -11238.129 -11400 -11400 313.15 313.15 67565.105 67565.105 2558.9641 2558.9641 1000 -11066.939 -11066.939 -11225.7 -11225.7 307.13449 307.13449 68940.572 68940.572 360.50279 360.50279 Loop time of 67.4925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.748 hours/ns, 14.816 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.15 | 67.15 | 67.15 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083237 | 0.083237 | 0.083237 | 0.0 | 0.12 Output | 5.23e-05 | 5.23e-05 | 5.23e-05 | 0.0 | 0.00 Modify | 0.2402 | 0.2402 | 0.2402 | 0.0 | 0.36 Other | | 0.01943 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11066.939 -11066.939 -11225.7 -11225.7 307.13449 307.13449 68940.572 68940.572 360.50279 360.50279 2000 -11082.472 -11082.472 -11241.932 -11241.932 308.4869 308.4869 68738.505 68738.505 1809.8285 1809.8285 Loop time of 80.0857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.246 hours/ns, 12.487 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.779 | 79.779 | 79.779 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086725 | 0.086725 | 0.086725 | 0.0 | 0.11 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.2011 | 0.2011 | 0.2011 | 0.0 | 0.25 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318930.0 ave 318930 max 318930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318930 Ave neighs/atom = 79.732500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11082.472 -11082.472 -11241.932 -11241.932 308.4869 308.4869 68738.505 68738.505 1809.8285 1809.8285 3000 -11075 -11075 -11241.168 -11241.168 321.4641 321.4641 68899.307 68899.307 -468.26509 -468.26509 Loop time of 85.0557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.627 hours/ns, 11.757 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.779 | 84.779 | 84.779 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078788 | 0.078788 | 0.078788 | 0.0 | 0.09 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.15807 | 0.15807 | 0.15807 | 0.0 | 0.19 Other | | 0.03959 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319024.0 ave 319024 max 319024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319024 Ave neighs/atom = 79.756000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11075 -11075 -11241.168 -11241.168 321.4641 321.4641 68899.307 68899.307 -468.26509 -468.26509 4000 -11075.779 -11075.779 -11238.601 -11238.601 314.99069 314.99069 68847.463 68847.463 430.90351 430.90351 Loop time of 85.4954 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.749 hours/ns, 11.697 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.15 | 85.15 | 85.15 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061352 | 0.061352 | 0.061352 | 0.0 | 0.07 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.24489 | 0.24489 | 0.24489 | 0.0 | 0.29 Other | | 0.03923 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318666.0 ave 318666 max 318666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318666 Ave neighs/atom = 79.666500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11075.779 -11075.779 -11238.601 -11238.601 314.99069 314.99069 68847.463 68847.463 430.90351 430.90351 5000 -11080.336 -11080.336 -11238.989 -11238.989 306.92416 306.92416 68880.127 68880.127 -220.17229 -220.17229 Loop time of 83.1086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.086 hours/ns, 12.032 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.75 | 82.75 | 82.75 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058662 | 0.058662 | 0.058662 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25961 | 0.25961 | 0.25961 | 0.0 | 0.31 Other | | 0.04044 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318778.0 ave 318778 max 318778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318778 Ave neighs/atom = 79.694500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.249464813722, Press = 149.769984399994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11080.336 -11080.336 -11238.989 -11238.989 306.92416 306.92416 68880.127 68880.127 -220.17229 -220.17229 6000 -11077.329 -11077.329 -11236.314 -11236.314 307.56836 307.56836 68910.051 68910.051 -404.26493 -404.26493 Loop time of 86.595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.998 ns/day, 24.054 hours/ns, 11.548 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.151 | 86.151 | 86.151 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058896 | 0.058896 | 0.058896 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.31628 | 0.31628 | 0.31628 | 0.0 | 0.37 Other | | 0.06925 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318730.0 ave 318730 max 318730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318730 Ave neighs/atom = 79.682500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.896098214347, Press = 16.2308059844627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11077.329 -11077.329 -11236.314 -11236.314 307.56836 307.56836 68910.051 68910.051 -404.26493 -404.26493 7000 -11079.681 -11079.681 -11235.755 -11235.755 301.93643 301.93643 68872.238 68872.238 199.63249 199.63249 Loop time of 86.1767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.938 hours/ns, 11.604 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.813 | 85.813 | 85.813 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078362 | 0.078362 | 0.078362 | 0.0 | 0.09 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.2459 | 0.2459 | 0.2459 | 0.0 | 0.29 Other | | 0.03917 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318818.0 ave 318818 max 318818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318818 Ave neighs/atom = 79.704500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.85377774287, Press = -14.3853077807578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11079.681 -11079.681 -11235.755 -11235.755 301.93643 301.93643 68872.238 68872.238 199.63249 199.63249 8000 -11081.79 -11081.79 -11242.52 -11242.52 310.94318 310.94318 68805.707 68805.707 654.6306 654.6306 Loop time of 85.744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.008 ns/day, 23.818 hours/ns, 11.663 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.328 | 85.328 | 85.328 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094337 | 0.094337 | 0.094337 | 0.0 | 0.11 Output | 5.5e-05 | 5.5e-05 | 5.5e-05 | 0.0 | 0.00 Modify | 0.30243 | 0.30243 | 0.30243 | 0.0 | 0.35 Other | | 0.01891 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318876.0 ave 318876 max 318876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318876 Ave neighs/atom = 79.719000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.136635473081, Press = 6.25413852697017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11081.79 -11081.79 -11242.52 -11242.52 310.94318 310.94318 68805.707 68805.707 654.6306 654.6306 9000 -11076.436 -11076.436 -11236.719 -11236.719 310.07778 310.07778 68909.611 68909.611 -329.1087 -329.1087 Loop time of 89.1308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.759 hours/ns, 11.219 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.872 | 88.872 | 88.872 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037909 | 0.037909 | 0.037909 | 0.0 | 0.04 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.2016 | 0.2016 | 0.2016 | 0.0 | 0.23 Other | | 0.01891 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318966.0 ave 318966 max 318966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318966 Ave neighs/atom = 79.741500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.9031394418, Press = 4.0259360130912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11076.436 -11076.436 -11236.719 -11236.719 310.07778 310.07778 68909.611 68909.611 -329.1087 -329.1087 10000 -11082.075 -11082.075 -11241.872 -11241.872 309.13751 309.13751 68763.648 68763.648 1356.4422 1356.4422 Loop time of 83.1839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.107 hours/ns, 12.022 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.924 | 82.924 | 82.924 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038393 | 0.038393 | 0.038393 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.20231 | 0.20231 | 0.20231 | 0.0 | 0.24 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318776.0 ave 318776 max 318776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318776 Ave neighs/atom = 79.694000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.099039672646, Press = 7.41087374512746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11082.075 -11082.075 -11241.872 -11241.872 309.13751 309.13751 68763.648 68763.648 1356.4422 1356.4422 11000 -11080.288 -11080.288 -11238.461 -11238.461 305.9967 305.9967 68951.367 68951.367 -1135.7629 -1135.7629 Loop time of 82.1993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.833 hours/ns, 12.166 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.816 | 81.816 | 81.816 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078296 | 0.078296 | 0.078296 | 0.0 | 0.10 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.28551 | 0.28551 | 0.28551 | 0.0 | 0.35 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319080.0 ave 319080 max 319080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319080 Ave neighs/atom = 79.770000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.152634515335, Press = 2.46030189101272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11080.288 -11080.288 -11238.461 -11238.461 305.9967 305.9967 68951.367 68951.367 -1135.7629 -1135.7629 12000 -11075.781 -11075.781 -11240.198 -11240.198 318.07647 318.07647 68770.296 68770.296 1491.6082 1491.6082 Loop time of 89.5277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.869 hours/ns, 11.170 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.082 | 89.082 | 89.082 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098656 | 0.098656 | 0.098656 | 0.0 | 0.11 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.32757 | 0.32757 | 0.32757 | 0.0 | 0.37 Other | | 0.01891 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318540.0 ave 318540 max 318540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318540 Ave neighs/atom = 79.635000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.935204530173, Press = -2.52560622334423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11075.781 -11075.781 -11240.198 -11240.198 318.07647 318.07647 68770.296 68770.296 1491.6082 1491.6082 13000 -11080.507 -11080.507 -11239.423 -11239.423 307.43504 307.43504 68903.737 68903.737 -501.12577 -501.12577 Loop time of 84.0573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.349 hours/ns, 11.897 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.643 | 83.643 | 83.643 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078669 | 0.078669 | 0.078669 | 0.0 | 0.09 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.31719 | 0.31719 | 0.31719 | 0.0 | 0.38 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319020.0 ave 319020 max 319020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319020 Ave neighs/atom = 79.755000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893173904537, Press = 5.39690721479979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11080.507 -11080.507 -11239.423 -11239.423 307.43504 307.43504 68903.737 68903.737 -501.12577 -501.12577 14000 -11078.861 -11078.861 -11236.66 -11236.66 305.27471 305.27471 68872.332 68872.332 271.42111 271.42111 Loop time of 87.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.412 hours/ns, 11.379 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.564 | 87.564 | 87.564 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038318 | 0.038318 | 0.038318 | 0.0 | 0.04 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.24296 | 0.24296 | 0.24296 | 0.0 | 0.28 Other | | 0.03895 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318728.0 ave 318728 max 318728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318728 Ave neighs/atom = 79.682000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.682233358109, Press = 2.49084765513766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11078.861 -11078.861 -11236.66 -11236.66 305.27471 305.27471 68872.332 68872.332 271.42111 271.42111 15000 -11082.084 -11082.084 -11243.849 -11243.849 312.94584 312.94584 68786.088 68786.088 846.508 846.508 Loop time of 88.2419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.512 hours/ns, 11.332 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.929 | 87.929 | 87.929 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097055 | 0.097055 | 0.097055 | 0.0 | 0.11 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.19604 | 0.19604 | 0.19604 | 0.0 | 0.22 Other | | 0.02018 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318756.0 ave 318756 max 318756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318756 Ave neighs/atom = 79.689000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.776647871048, Press = -2.11897479297516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11082.084 -11082.084 -11243.849 -11243.849 312.94584 312.94584 68786.088 68786.088 846.508 846.508 16000 -11075.275 -11075.275 -11238.802 -11238.802 316.35361 316.35361 68923.294 68923.294 -656.74918 -656.74918 Loop time of 86.341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.984 hours/ns, 11.582 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.98 | 85.98 | 85.98 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066525 | 0.066525 | 0.066525 | 0.0 | 0.08 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.27611 | 0.27611 | 0.27611 | 0.0 | 0.32 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318878.0 ave 318878 max 318878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318878 Ave neighs/atom = 79.719500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.627203615491, Press = 2.17736299314506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11075.275 -11075.275 -11238.802 -11238.802 316.35361 316.35361 68923.294 68923.294 -656.74918 -656.74918 17000 -11079.533 -11079.533 -11240.422 -11240.422 311.25174 311.25174 68831.16 68831.16 522.73839 522.73839 Loop time of 86.9211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.145 hours/ns, 11.505 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.519 | 86.519 | 86.519 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069007 | 0.069007 | 0.069007 | 0.0 | 0.08 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.29408 | 0.29408 | 0.29408 | 0.0 | 0.34 Other | | 0.03897 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318694.0 ave 318694 max 318694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318694 Ave neighs/atom = 79.673500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.636973143007, Press = 1.87957527060043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11079.533 -11079.533 -11240.422 -11240.422 311.25174 311.25174 68831.16 68831.16 522.73839 522.73839 18000 -11076.427 -11076.427 -11239.465 -11239.465 315.40982 315.40982 68928.144 68928.144 -699.7825 -699.7825 Loop time of 83.6068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.224 hours/ns, 11.961 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.285 | 83.285 | 83.285 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038126 | 0.038126 | 0.038126 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.26495 | 0.26495 | 0.26495 | 0.0 | 0.32 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318920.0 ave 318920 max 318920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318920 Ave neighs/atom = 79.730000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.624838962101, Press = -0.817486110452176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11076.427 -11076.427 -11239.465 -11239.465 315.40982 315.40982 68928.144 68928.144 -699.7825 -699.7825 19000 -11073.022 -11073.022 -11235.303 -11235.303 313.94478 313.94478 68864.419 68864.419 536.63296 536.63296 Loop time of 79.7473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.152 hours/ns, 12.540 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.488 | 79.488 | 79.488 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0581 | 0.0581 | 0.0581 | 0.0 | 0.07 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.18208 | 0.18208 | 0.18208 | 0.0 | 0.23 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318516.0 ave 318516 max 318516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318516 Ave neighs/atom = 79.629000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.674370391438, Press = 2.32334942801518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11073.022 -11073.022 -11235.303 -11235.303 313.94478 313.94478 68864.419 68864.419 536.63296 536.63296 20000 -11078.694 -11078.694 -11240.46 -11240.46 312.94636 312.94636 68852.701 68852.701 140.32588 140.32588 Loop time of 79.2272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.008 hours/ns, 12.622 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.947 | 78.947 | 78.947 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038108 | 0.038108 | 0.038108 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.22266 | 0.22266 | 0.22266 | 0.0 | 0.28 Other | | 0.01955 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318872.0 ave 318872 max 318872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318872 Ave neighs/atom = 79.718000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.709441322483, Press = -1.18119890389723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11078.694 -11078.694 -11240.46 -11240.46 312.94636 312.94636 68852.701 68852.701 140.32588 140.32588 21000 -11082.726 -11082.726 -11241.857 -11241.857 307.85089 307.85089 68858.123 68858.123 -80.959453 -80.959453 Loop time of 81.6219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.673 hours/ns, 12.252 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.266 | 81.266 | 81.266 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094005 | 0.094005 | 0.094005 | 0.0 | 0.12 Output | 6.29e-05 | 6.29e-05 | 6.29e-05 | 0.0 | 0.00 Modify | 0.2429 | 0.2429 | 0.2429 | 0.0 | 0.30 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318870.0 ave 318870 max 318870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318870 Ave neighs/atom = 79.717500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.71696385123, Press = 1.296436981943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11082.726 -11082.726 -11241.857 -11241.857 307.85089 307.85089 68858.123 68858.123 -80.959453 -80.959453 22000 -11074.522 -11074.522 -11238.368 -11238.368 316.97059 316.97059 68946.539 68946.539 -1008.2923 -1008.2923 Loop time of 83.0963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.082 hours/ns, 12.034 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.785 | 82.785 | 82.785 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049568 | 0.049568 | 0.049568 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.23798 | 0.23798 | 0.23798 | 0.0 | 0.29 Other | | 0.02407 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318670.0 ave 318670 max 318670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318670 Ave neighs/atom = 79.667500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.736814879032, Press = -0.52553587982929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11074.522 -11074.522 -11238.368 -11238.368 316.97059 316.97059 68946.539 68946.539 -1008.2923 -1008.2923 23000 -11076.186 -11076.186 -11238.808 -11238.808 314.6019 314.6019 68833.695 68833.695 751.76828 751.76828 Loop time of 79.1967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.999 hours/ns, 12.627 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.915 | 78.915 | 78.915 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038509 | 0.038509 | 0.038509 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22405 | 0.22405 | 0.22405 | 0.0 | 0.28 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318616.0 ave 318616 max 318616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318616 Ave neighs/atom = 79.654000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.802739370682, Press = 1.16857028478714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11076.186 -11076.186 -11238.808 -11238.808 314.6019 314.6019 68833.695 68833.695 751.76828 751.76828 24000 -11078.433 -11078.433 -11239.775 -11239.775 312.12657 312.12657 68891.966 68891.966 -320.06223 -320.06223 Loop time of 79.0141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.948 hours/ns, 12.656 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.653 | 78.653 | 78.653 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038324 | 0.038324 | 0.038324 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.28327 | 0.28327 | 0.28327 | 0.0 | 0.36 Other | | 0.03913 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319022.0 ave 319022 max 319022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319022 Ave neighs/atom = 79.755500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.923619475293, Press = -0.213898107938678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11078.433 -11078.433 -11239.775 -11239.775 312.12657 312.12657 68891.966 68891.966 -320.06223 -320.06223 25000 -11072.041 -11072.041 -11238.939 -11238.939 322.87653 322.87653 68817.345 68817.345 970.37608 970.37608 Loop time of 74.6557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.738 hours/ns, 13.395 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.395 | 74.395 | 74.395 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058141 | 0.058141 | 0.058141 | 0.0 | 0.08 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.18401 | 0.18401 | 0.18401 | 0.0 | 0.25 Other | | 0.01897 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318660.0 ave 318660 max 318660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318660 Ave neighs/atom = 79.665000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.960088574415, Press = 2.05086118320774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11072.041 -11072.041 -11238.939 -11238.939 322.87653 322.87653 68817.345 68817.345 970.37608 970.37608 26000 -11077.306 -11077.306 -11234.908 -11234.908 304.89158 304.89158 68962.347 68962.347 -954.7796 -954.7796 Loop time of 74.5784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.716 hours/ns, 13.409 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.183 | 74.183 | 74.183 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059239 | 0.059239 | 0.059239 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.27689 | 0.27689 | 0.27689 | 0.0 | 0.37 Other | | 0.05936 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318910.0 ave 318910 max 318910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318910 Ave neighs/atom = 79.727500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.963368344403, Press = -1.29591280384138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11077.306 -11077.306 -11234.908 -11234.908 304.89158 304.89158 68962.347 68962.347 -954.7796 -954.7796 27000 -11079.857 -11079.857 -11240.626 -11240.626 311.01881 311.01881 68849.568 68849.568 355.09651 355.09651 Loop time of 79.0763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.966 hours/ns, 12.646 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.798 | 78.798 | 78.798 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048837 | 0.048837 | 0.048837 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.20904 | 0.20904 | 0.20904 | 0.0 | 0.26 Other | | 0.02001 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318694.0 ave 318694 max 318694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318694 Ave neighs/atom = 79.673500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.969835391297, Press = 1.74073346950583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11079.857 -11079.857 -11240.626 -11240.626 311.01881 311.01881 68849.568 68849.568 355.09651 355.09651 28000 -11077.247 -11077.247 -11240.014 -11240.014 314.8848 314.8848 68905.612 68905.612 -516.75581 -516.75581 Loop time of 77.2145 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.448 hours/ns, 12.951 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.809 | 76.809 | 76.809 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064704 | 0.064704 | 0.064704 | 0.0 | 0.08 Output | 6.29e-05 | 6.29e-05 | 6.29e-05 | 0.0 | 0.00 Modify | 0.30223 | 0.30223 | 0.30223 | 0.0 | 0.39 Other | | 0.0389 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318730.0 ave 318730 max 318730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318730 Ave neighs/atom = 79.682500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.935767640426, Press = 0.243357496625255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11077.247 -11077.247 -11240.014 -11240.014 314.8848 314.8848 68905.612 68905.612 -516.75581 -516.75581 29000 -11077.633 -11077.633 -11240.354 -11240.354 314.79335 314.79335 68892.627 68892.627 -326.91096 -326.91096 Loop time of 78.1807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.717 hours/ns, 12.791 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.857 | 77.857 | 77.857 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058926 | 0.058926 | 0.058926 | 0.0 | 0.08 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.24545 | 0.24545 | 0.24545 | 0.0 | 0.31 Other | | 0.01909 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318546.0 ave 318546 max 318546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318546 Ave neighs/atom = 79.636500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.891094118483, Press = -0.828229030052556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11077.633 -11077.633 -11240.354 -11240.354 314.79335 314.79335 68892.627 68892.627 -326.91096 -326.91096 30000 -11082.634 -11082.634 -11242.822 -11242.822 309.89503 309.89503 68818.062 68818.062 527.95315 527.95315 Loop time of 76.7381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.126 ns/day, 21.316 hours/ns, 13.031 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.449 | 76.449 | 76.449 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038613 | 0.038613 | 0.038613 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.23006 | 0.23006 | 0.23006 | 0.0 | 0.30 Other | | 0.02076 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318628.0 ave 318628 max 318628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318628 Ave neighs/atom = 79.657000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.86208510568, Press = 1.61046165759656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11082.634 -11082.634 -11242.822 -11242.822 309.89503 309.89503 68818.062 68818.062 527.95315 527.95315 31000 -11078.006 -11078.006 -11239.145 -11239.145 311.73397 311.73397 68914.245 68914.245 -513.78019 -513.78019 Loop time of 73.3279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.369 hours/ns, 13.637 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.95 | 72.95 | 72.95 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076889 | 0.076889 | 0.076889 | 0.0 | 0.10 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.28163 | 0.28163 | 0.28163 | 0.0 | 0.38 Other | | 0.01893 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318770.0 ave 318770 max 318770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318770 Ave neighs/atom = 79.692500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.801150108215, Press = 0.0209019683443517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11078.006 -11078.006 -11239.145 -11239.145 311.73397 311.73397 68914.245 68914.245 -513.78019 -513.78019 32000 -11079.246 -11079.246 -11239.815 -11239.815 310.63133 310.63133 68884.159 68884.159 -171.609 -171.609 Loop time of 73.6105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.174 ns/day, 20.447 hours/ns, 13.585 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.34 | 73.34 | 73.34 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038202 | 0.038202 | 0.038202 | 0.0 | 0.05 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.21365 | 0.21365 | 0.21365 | 0.0 | 0.29 Other | | 0.019 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318642.0 ave 318642 max 318642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318642 Ave neighs/atom = 79.660500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.781753310153, Press = -0.0232047900052063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11079.246 -11079.246 -11239.815 -11239.815 310.63133 310.63133 68884.159 68884.159 -171.609 -171.609 33000 -11078.21 -11078.21 -11240.664 -11240.664 314.27912 314.27912 68832.693 68832.693 502.65466 502.65466 Loop time of 68.9813 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.161 hours/ns, 14.497 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.721 | 68.721 | 68.721 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038328 | 0.038328 | 0.038328 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.20332 | 0.20332 | 0.20332 | 0.0 | 0.29 Other | | 0.01899 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318782.0 ave 318782 max 318782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318782 Ave neighs/atom = 79.695500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.718828577343, Press = 0.429397058239435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11078.21 -11078.21 -11240.664 -11240.664 314.27912 314.27912 68832.693 68832.693 502.65466 502.65466 34000 -11076.719 -11076.719 -11239.483 -11239.483 314.8792 314.8792 68951.726 68951.726 -1230.6491 -1230.6491 Loop time of 69.2502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.236 hours/ns, 14.440 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.969 | 68.969 | 68.969 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058837 | 0.058837 | 0.058837 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.20326 | 0.20326 | 0.20326 | 0.0 | 0.29 Other | | 0.01868 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318840.0 ave 318840 max 318840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318840 Ave neighs/atom = 79.710000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.720023212781, Press = -0.41259533379134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11076.719 -11076.719 -11239.483 -11239.483 314.8792 314.8792 68951.726 68951.726 -1230.6491 -1230.6491 35000 -11076.361 -11076.361 -11236.987 -11236.987 310.74079 310.74079 68826.306 68826.306 951.37918 951.37918 Loop time of 76.4279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.230 hours/ns, 13.084 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.138 | 76.138 | 76.138 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058942 | 0.058942 | 0.058942 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.21174 | 0.21174 | 0.21174 | 0.0 | 0.28 Other | | 0.01953 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318582.0 ave 318582 max 318582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318582 Ave neighs/atom = 79.645500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.688379966465, Press = 0.655320094439431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11076.361 -11076.361 -11236.987 -11236.987 310.74079 310.74079 68826.306 68826.306 951.37918 951.37918 36000 -11080.25 -11080.25 -11240.061 -11240.061 309.16575 309.16575 68860.136 68860.136 108.07154 108.07154 Loop time of 73.2318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.342 hours/ns, 13.655 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.98 | 72.98 | 72.98 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038601 | 0.038601 | 0.038601 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.19426 | 0.19426 | 0.19426 | 0.0 | 0.27 Other | | 0.01921 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318902.0 ave 318902 max 318902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318902 Ave neighs/atom = 79.725500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.749904845896, Press = 0.129226861274125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11080.25 -11080.25 -11240.061 -11240.061 309.16575 309.16575 68860.136 68860.136 108.07154 108.07154 37000 -11075.201 -11075.201 -11238.694 -11238.694 316.28929 316.28929 68905.048 68905.048 -340.3306 -340.3306 Loop time of 69.5762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.327 hours/ns, 14.373 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.268 | 69.268 | 69.268 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038315 | 0.038315 | 0.038315 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.2311 | 0.2311 | 0.2311 | 0.0 | 0.33 Other | | 0.0391 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318698.0 ave 318698 max 318698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318698 Ave neighs/atom = 79.674500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.759043562941, Press = -0.697785839282137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11075.201 -11075.201 -11238.694 -11238.694 316.28929 316.28929 68905.048 68905.048 -340.3306 -340.3306 38000 -11077.575 -11077.575 -11237.629 -11237.629 309.63459 309.63459 68900.912 68900.912 -267.53712 -267.53712 Loop time of 65.2227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.117 hours/ns, 15.332 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.992 | 64.992 | 64.992 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038802 | 0.038802 | 0.038802 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.17293 | 0.17293 | 0.17293 | 0.0 | 0.27 Other | | 0.01903 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318696.0 ave 318696 max 318696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318696 Ave neighs/atom = 79.674000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.716794671338, Press = 1.76322139298201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11077.575 -11077.575 -11237.629 -11237.629 309.63459 309.63459 68900.912 68900.912 -267.53712 -267.53712 39000 -11071.139 -11071.139 -11236.099 -11236.099 319.12633 319.12633 68856.136 68856.136 636.96347 636.96347 Loop time of 65.6473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.235 hours/ns, 15.233 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.381 | 65.381 | 65.381 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03958 | 0.03958 | 0.03958 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.20578 | 0.20578 | 0.20578 | 0.0 | 0.31 Other | | 0.02062 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318628.0 ave 318628 max 318628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318628 Ave neighs/atom = 79.657000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.734326553706, Press = -0.629319636519674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11071.139 -11071.139 -11236.099 -11236.099 319.12633 319.12633 68856.136 68856.136 636.96347 636.96347 40000 -11078.178 -11078.178 -11237.257 -11237.257 307.75012 307.75012 68897.964 68897.964 -239.41868 -239.41868 Loop time of 63.1661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.546 hours/ns, 15.831 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.875 | 62.875 | 62.875 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03851 | 0.03851 | 0.03851 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.22314 | 0.22314 | 0.22314 | 0.0 | 0.35 Other | | 0.02912 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318914.0 ave 318914 max 318914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318914 Ave neighs/atom = 79.728500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.800225738174, Press = 0.638535737088932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11078.178 -11078.178 -11237.257 -11237.257 307.75012 307.75012 68897.964 68897.964 -239.41868 -239.41868 41000 -11082.386 -11082.386 -11242.145 -11242.145 309.06357 309.06357 68847.527 68847.527 92.07844 92.07844 Loop time of 64.8335 on 1 procs for 1000 steps with 4000 atoms Performance: 1.333 ns/day, 18.009 hours/ns, 15.424 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.572 | 64.572 | 64.572 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038469 | 0.038469 | 0.038469 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20388 | 0.20388 | 0.20388 | 0.0 | 0.31 Other | | 0.01899 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318816.0 ave 318816 max 318816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318816 Ave neighs/atom = 79.704000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.818316483256, Press = -0.503195483849213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11082.386 -11082.386 -11242.145 -11242.145 309.06357 309.06357 68847.527 68847.527 92.07844 92.07844 42000 -11076.528 -11076.528 -11240.021 -11240.021 316.28875 316.28875 68880.781 68880.781 -139.45737 -139.45737 Loop time of 65.4756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.188 hours/ns, 15.273 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.124 | 65.124 | 65.124 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058564 | 0.058564 | 0.058564 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.25402 | 0.25402 | 0.25402 | 0.0 | 0.39 Other | | 0.03908 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318700.0 ave 318700 max 318700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318700 Ave neighs/atom = 79.675000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.818394374643, Press = 0.0570168056708422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11076.528 -11076.528 -11240.021 -11240.021 316.28875 316.28875 68880.781 68880.781 -139.45737 -139.45737 43000 -11074.411 -11074.411 -11237.867 -11237.867 316.21589 316.21589 68886.943 68886.943 13.767227 13.767227 Loop time of 63.9872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.774 hours/ns, 15.628 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.707 | 63.707 | 63.707 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038019 | 0.038019 | 0.038019 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.2227 | 0.2227 | 0.2227 | 0.0 | 0.35 Other | | 0.01904 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318772.0 ave 318772 max 318772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318772 Ave neighs/atom = 79.693000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837529629081, Press = 0.62626836439916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11074.411 -11074.411 -11237.867 -11237.867 316.21589 316.21589 68886.943 68886.943 13.767227 13.767227 44000 -11080.321 -11080.321 -11239.979 -11239.979 308.86905 308.86905 68800.438 68800.438 991.75561 991.75561 Loop time of 66.3108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.303 ns/day, 18.420 hours/ns, 15.080 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.071 | 66.071 | 66.071 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058064 | 0.058064 | 0.058064 | 0.0 | 0.09 Output | 5.82e-05 | 5.82e-05 | 5.82e-05 | 0.0 | 0.00 Modify | 0.16301 | 0.16301 | 0.16301 | 0.0 | 0.25 Other | | 0.01886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318728.0 ave 318728 max 318728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318728 Ave neighs/atom = 79.682000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.811696103579, Press = 0.098580031483032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11080.321 -11080.321 -11239.979 -11239.979 308.86905 308.86905 68800.438 68800.438 991.75561 991.75561 45000 -11076.892 -11076.892 -11239.19 -11239.19 313.97608 313.97608 68930.322 68930.322 -863.50958 -863.50958 Loop time of 65.3514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.153 hours/ns, 15.302 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.108 | 65.108 | 65.108 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039528 | 0.039528 | 0.039528 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18468 | 0.18468 | 0.18468 | 0.0 | 0.28 Other | | 0.01908 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319120.0 ave 319120 max 319120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319120 Ave neighs/atom = 79.780000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.82953653366, Press = 0.0356994101707876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11076.892 -11076.892 -11239.19 -11239.19 313.97608 313.97608 68930.322 68930.322 -863.50958 -863.50958 46000 -11075.855 -11075.855 -11239.053 -11239.053 315.71844 315.71844 68870.539 68870.539 -11.897676 -11.897676 Loop time of 69.2022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.223 hours/ns, 14.450 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.873 | 68.873 | 68.873 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064133 | 0.064133 | 0.064133 | 0.0 | 0.09 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.24584 | 0.24584 | 0.24584 | 0.0 | 0.36 Other | | 0.01895 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318850.0 ave 318850 max 318850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318850 Ave neighs/atom = 79.712500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.835996354298, Press = 0.500874575482565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11075.855 -11075.855 -11239.053 -11239.053 315.71844 315.71844 68870.539 68870.539 -11.897676 -11.897676 47000 -11078.01 -11078.01 -11240.97 -11240.97 315.25736 315.25736 68859.913 68859.913 143.17346 143.17346 Loop time of 61.7983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.166 hours/ns, 16.182 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.519 | 61.519 | 61.519 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057958 | 0.057958 | 0.057958 | 0.0 | 0.09 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.20239 | 0.20239 | 0.20239 | 0.0 | 0.33 Other | | 0.01889 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318852.0 ave 318852 max 318852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318852 Ave neighs/atom = 79.713000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.822047342842, Press = -0.455471057641514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11078.01 -11078.01 -11240.97 -11240.97 315.25736 315.25736 68859.913 68859.913 143.17346 143.17346 48000 -11074.551 -11074.551 -11239.117 -11239.117 318.36417 318.36417 68913.861 68913.861 -583.81812 -583.81812 Loop time of 64.4646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.907 hours/ns, 15.512 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.176 | 64.176 | 64.176 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039015 | 0.039015 | 0.039015 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.21986 | 0.21986 | 0.21986 | 0.0 | 0.34 Other | | 0.02983 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318666.0 ave 318666 max 318666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318666 Ave neighs/atom = 79.666500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.790198262542, Press = 0.813264643088738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11074.551 -11074.551 -11239.117 -11239.117 318.36417 318.36417 68913.861 68913.861 -583.81812 -583.81812 49000 -11080.65 -11080.65 -11241.452 -11241.452 311.08131 311.08131 68898.508 68898.508 -642.61454 -642.61454 Loop time of 63.3006 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.583 hours/ns, 15.798 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.98 | 62.98 | 62.98 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038312 | 0.038312 | 0.038312 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.24326 | 0.24326 | 0.24326 | 0.0 | 0.38 Other | | 0.039 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318708.0 ave 318708 max 318708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318708 Ave neighs/atom = 79.677000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.784544574109, Press = -0.140329469873665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11080.65 -11080.65 -11241.452 -11241.452 311.08131 311.08131 68898.508 68898.508 -642.61454 -642.61454 50000 -11081.888 -11081.888 -11240.335 -11240.335 306.52656 306.52656 68808.072 68808.072 794.34693 794.34693 Loop time of 67.0159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.289 ns/day, 18.616 hours/ns, 14.922 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.685 | 66.685 | 66.685 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039851 | 0.039851 | 0.039851 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.27137 | 0.27137 | 0.27137 | 0.0 | 0.40 Other | | 0.01921 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318662.0 ave 318662 max 318662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318662 Ave neighs/atom = 79.665500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.810295732388, Press = 0.366729129547509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11081.888 -11081.888 -11240.335 -11240.335 306.52656 306.52656 68808.072 68808.072 794.34693 794.34693 51000 -11078.089 -11078.089 -11239.57 -11239.57 312.39489 312.39489 68908.978 68908.978 -579.18937 -579.18937 Loop time of 64.3986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.888 hours/ns, 15.528 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.158 | 64.158 | 64.158 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038058 | 0.038058 | 0.038058 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.18339 | 0.18339 | 0.18339 | 0.0 | 0.28 Other | | 0.0188 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318910.0 ave 318910 max 318910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318910 Ave neighs/atom = 79.727500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.77296994757, Press = -0.279099665809666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11078.089 -11078.089 -11239.57 -11239.57 312.39489 312.39489 68908.978 68908.978 -579.18937 -579.18937 52000 -11077.539 -11077.539 -11241 -11241 316.22709 316.22709 68815.84 68815.84 730.88602 730.88602 Loop time of 68.1854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.940 hours/ns, 14.666 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.86 | 67.86 | 67.86 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058943 | 0.058943 | 0.058943 | 0.0 | 0.09 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.21701 | 0.21701 | 0.21701 | 0.0 | 0.32 Other | | 0.04909 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318712.0 ave 318712 max 318712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318712 Ave neighs/atom = 79.678000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.812871133246, Press = -0.200538566222886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11077.539 -11077.539 -11241 -11241 316.22709 316.22709 68815.84 68815.84 730.88602 730.88602 53000 -11075.669 -11075.669 -11238.204 -11238.204 314.43424 314.43424 69003.383 69003.383 -1822.1436 -1822.1436 Loop time of 62.3507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.386 ns/day, 17.320 hours/ns, 16.038 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.111 | 62.111 | 62.111 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03818 | 0.03818 | 0.03818 | 0.0 | 0.06 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.16287 | 0.16287 | 0.16287 | 0.0 | 0.26 Other | | 0.03891 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319008.0 ave 319008 max 319008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319008 Ave neighs/atom = 79.752000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.829652866262, Press = 0.770250406867991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11075.669 -11075.669 -11238.204 -11238.204 314.43424 314.43424 69003.383 69003.383 -1822.1436 -1822.1436 54000 -11074.017 -11074.017 -11239.822 -11239.822 320.76173 320.76173 68831.437 68831.437 630.46622 630.46622 Loop time of 61.7925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.165 hours/ns, 16.183 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.531 | 61.531 | 61.531 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038355 | 0.038355 | 0.038355 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.20413 | 0.20413 | 0.20413 | 0.0 | 0.33 Other | | 0.01898 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318480.0 ave 318480 max 318480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318480 Ave neighs/atom = 79.620000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.852697453818, Press = -0.75447595930104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11074.017 -11074.017 -11239.822 -11239.822 320.76173 320.76173 68831.437 68831.437 630.46622 630.46622 55000 -11080.801 -11080.801 -11244.017 -11244.017 315.7525 315.7525 68890.329 68890.329 -689.36852 -689.36852 Loop time of 63.0427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.512 hours/ns, 15.862 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.774 | 62.774 | 62.774 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058155 | 0.058155 | 0.058155 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18652 | 0.18652 | 0.18652 | 0.0 | 0.30 Other | | 0.02414 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318874.0 ave 318874 max 318874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318874 Ave neighs/atom = 79.718500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.843330367171, Press = 0.190620400669336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11080.801 -11080.801 -11244.017 -11244.017 315.7525 315.7525 68890.329 68890.329 -689.36852 -689.36852 56000 -11075.26 -11075.26 -11237.513 -11237.513 313.88824 313.88824 68919.905 68919.905 -541.58041 -541.58041 Loop time of 59.8532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.444 ns/day, 16.626 hours/ns, 16.708 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.611 | 59.611 | 59.611 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038096 | 0.038096 | 0.038096 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18541 | 0.18541 | 0.18541 | 0.0 | 0.31 Other | | 0.01901 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318562.0 ave 318562 max 318562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318562 Ave neighs/atom = 79.640500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.826035874779, Press = -0.310762465223694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11075.26 -11075.26 -11237.513 -11237.513 313.88824 313.88824 68919.905 68919.905 -541.58041 -541.58041 57000 -11078.454 -11078.454 -11240.038 -11240.038 312.59503 312.59503 68932.533 68932.533 -911.08071 -911.08071 Loop time of 60.3061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.433 ns/day, 16.752 hours/ns, 16.582 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.041 | 60.041 | 60.041 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059071 | 0.059071 | 0.059071 | 0.0 | 0.10 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18641 | 0.18641 | 0.18641 | 0.0 | 0.31 Other | | 0.01915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318750.0 ave 318750 max 318750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318750 Ave neighs/atom = 79.687500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.830379935654, Press = 0.573447736750819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11078.454 -11078.454 -11240.038 -11240.038 312.59503 312.59503 68932.533 68932.533 -911.08071 -911.08071 58000 -11070.735 -11070.735 -11231.57 -11231.57 311.14607 311.14607 68815.976 68815.976 1633.3456 1633.3456 Loop time of 57.8153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.494 ns/day, 16.060 hours/ns, 17.296 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.567 | 57.567 | 57.567 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067826 | 0.067826 | 0.067826 | 0.0 | 0.12 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16181 | 0.16181 | 0.16181 | 0.0 | 0.28 Other | | 0.01893 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318610.0 ave 318610 max 318610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318610 Ave neighs/atom = 79.652500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.875296438428, Press = -0.35159703105656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11070.735 -11070.735 -11231.57 -11231.57 311.14607 311.14607 68815.976 68815.976 1633.3456 1633.3456 59000 -11079.384 -11079.384 -11238.332 -11238.332 307.49645 307.49645 68909.402 68909.402 -465.96526 -465.96526 Loop time of 53.7297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.925 hours/ns, 18.612 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.492 | 53.492 | 53.492 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037714 | 0.037714 | 0.037714 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18157 | 0.18157 | 0.18157 | 0.0 | 0.34 Other | | 0.01889 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319002.0 ave 319002 max 319002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319002 Ave neighs/atom = 79.750500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.915446486847, Press = -0.227057680442781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11079.384 -11079.384 -11238.332 -11238.332 307.49645 307.49645 68909.402 68909.402 -465.96526 -465.96526 60000 -11072.012 -11072.012 -11238.042 -11238.042 321.19731 321.19731 68882.913 68882.913 89.198982 89.198982 Loop time of 54.6053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.168 hours/ns, 18.313 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.384 | 54.384 | 54.384 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037892 | 0.037892 | 0.037892 | 0.0 | 0.07 Output | 5.05e-05 | 5.05e-05 | 5.05e-05 | 0.0 | 0.00 Modify | 0.16448 | 0.16448 | 0.16448 | 0.0 | 0.30 Other | | 0.01906 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318622.0 ave 318622 max 318622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318622 Ave neighs/atom = 79.655500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.943791564536, Press = 0.257418107532077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11072.012 -11072.012 -11238.042 -11238.042 321.19731 321.19731 68882.913 68882.913 89.198982 89.198982 61000 -11077.478 -11077.478 -11237.906 -11237.906 310.35847 310.35847 68898.971 68898.971 -239.35167 -239.35167 Loop time of 54.6506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.181 hours/ns, 18.298 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.431 | 54.431 | 54.431 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037993 | 0.037993 | 0.037993 | 0.0 | 0.07 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16252 | 0.16252 | 0.16252 | 0.0 | 0.30 Other | | 0.01884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318664.0 ave 318664 max 318664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318664 Ave neighs/atom = 79.666000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.942207791717, Press = 0.151465692709828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11077.478 -11077.478 -11237.906 -11237.906 310.35847 310.35847 68898.971 68898.971 -239.35167 -239.35167 62000 -11081.063 -11081.063 -11244.246 -11244.246 315.68994 315.68994 68800.405 68800.405 628.54844 628.54844 Loop time of 55.3205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.367 hours/ns, 18.076 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.101 | 55.101 | 55.101 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03788 | 0.03788 | 0.03788 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16229 | 0.16229 | 0.16229 | 0.0 | 0.29 Other | | 0.01883 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318782.0 ave 318782 max 318782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318782 Ave neighs/atom = 79.695500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 68872.3654350852 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0