# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.324999988079071*${_u_distance} variable latticeconst_converted equal 3.324999988079071*1 lattice diamond ${latticeconst_converted} lattice diamond 3.32499998807907 Lattice spacing in x,y,z = 3.3250000 3.3250000 3.3250000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.250000 33.250000 33.250000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_000 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36759.95272962 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36759.95272962/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36759.95272962/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36759.95272962/(1*1*${_u_distance}) variable V0_metal equal 36759.95272962/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36759.95272962*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36759.95272962 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58615.539 -58615.539 -58960 -58960 333.15 333.15 36759.953 36759.953 10008.91 10008.91 1000 -58259.708 -58259.708 -58620.939 -58620.939 349.36878 349.36878 37440.26 37440.26 -1433.7579 -1433.7579 Loop time of 53.6776 on 1 procs for 1000 steps with 8000 atoms Performance: 1.610 ns/day, 14.910 hours/ns, 18.630 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.269 | 53.269 | 53.269 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07314 | 0.07314 | 0.07314 | 0.0 | 0.14 Output | 6.52e-05 | 6.52e-05 | 6.52e-05 | 0.0 | 0.00 Modify | 0.30039 | 0.30039 | 0.30039 | 0.0 | 0.56 Other | | 0.03461 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976000.0 ave 976000 max 976000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976000 Ave neighs/atom = 122.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58259.708 -58259.708 -58620.939 -58620.939 349.36878 349.36878 37440.26 37440.26 -1433.7579 -1433.7579 2000 -58290.381 -58290.381 -58631.649 -58631.649 330.06206 330.06206 37411.294 37411.294 -329.53904 -329.53904 Loop time of 50.0097 on 1 procs for 1000 steps with 8000 atoms Performance: 1.728 ns/day, 13.892 hours/ns, 19.996 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.621 | 49.621 | 49.621 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064234 | 0.064234 | 0.064234 | 0.0 | 0.13 Output | 6.17e-05 | 6.17e-05 | 6.17e-05 | 0.0 | 0.00 Modify | 0.29065 | 0.29065 | 0.29065 | 0.0 | 0.58 Other | | 0.03338 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360.00 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916520.0 ave 916520 max 916520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916520 Ave neighs/atom = 114.56500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58290.381 -58290.381 -58631.649 -58631.649 330.06206 330.06206 37411.294 37411.294 -329.53904 -329.53904 3000 -58282.161 -58282.161 -58627.84 -58627.84 334.32798 334.32798 37414.101 37414.101 -314.35539 -314.35539 Loop time of 51.0589 on 1 procs for 1000 steps with 8000 atoms Performance: 1.692 ns/day, 14.183 hours/ns, 19.585 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.666 | 50.666 | 50.666 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06615 | 0.06615 | 0.06615 | 0.0 | 0.13 Output | 6.03e-05 | 6.03e-05 | 6.03e-05 | 0.0 | 0.00 Modify | 0.29337 | 0.29337 | 0.29337 | 0.0 | 0.57 Other | | 0.03385 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9470.00 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917494.0 ave 917494 max 917494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917494 Ave neighs/atom = 114.68675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58282.161 -58282.161 -58627.84 -58627.84 334.32798 334.32798 37414.101 37414.101 -314.35539 -314.35539 4000 -58277.528 -58277.528 -58623.22 -58623.22 334.34036 334.34036 37412.368 37412.368 415.36067 415.36067 Loop time of 50.7761 on 1 procs for 1000 steps with 8000 atoms Performance: 1.702 ns/day, 14.104 hours/ns, 19.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.386 | 50.386 | 50.386 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065004 | 0.065004 | 0.065004 | 0.0 | 0.13 Output | 6.25e-05 | 6.25e-05 | 6.25e-05 | 0.0 | 0.00 Modify | 0.29145 | 0.29145 | 0.29145 | 0.0 | 0.57 Other | | 0.03352 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9424.00 ave 9424 max 9424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918114.0 ave 918114 max 918114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918114 Ave neighs/atom = 114.76425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58277.528 -58277.528 -58623.22 -58623.22 334.34036 334.34036 37412.368 37412.368 415.36067 415.36067 5000 -58289.06 -58289.06 -58634.274 -58634.274 333.87905 333.87905 37386.312 37386.312 1844.6293 1844.6293 Loop time of 50.52 on 1 procs for 1000 steps with 8000 atoms Performance: 1.710 ns/day, 14.033 hours/ns, 19.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.13 | 50.13 | 50.13 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06471 | 0.06471 | 0.06471 | 0.0 | 0.13 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.29205 | 0.29205 | 0.29205 | 0.0 | 0.58 Other | | 0.03339 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9433.00 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917750.0 ave 917750 max 917750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917750 Ave neighs/atom = 114.71875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.962987921572, Press = -453.528802938934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58289.06 -58289.06 -58634.274 -58634.274 333.87905 333.87905 37386.312 37386.312 1844.6293 1844.6293 6000 -58275.729 -58275.729 -58628.223 -58628.223 340.91991 340.91991 37400.148 37400.148 927.56775 927.56775 Loop time of 53.0482 on 1 procs for 1000 steps with 8000 atoms Performance: 1.629 ns/day, 14.736 hours/ns, 18.851 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.633 | 52.633 | 52.633 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068492 | 0.068492 | 0.068492 | 0.0 | 0.13 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.31104 | 0.31104 | 0.31104 | 0.0 | 0.59 Other | | 0.03522 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9419.00 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919300.0 ave 919300 max 919300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919300 Ave neighs/atom = 114.91250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917280100639, Press = 105.672123858634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58275.729 -58275.729 -58628.223 -58628.223 340.91991 340.91991 37400.148 37400.148 927.56775 927.56775 7000 -58286.954 -58286.954 -58624.21 -58624.21 326.18164 326.18164 37446.97 37446.97 -3394.0681 -3394.0681 Loop time of 52.0997 on 1 procs for 1000 steps with 8000 atoms Performance: 1.658 ns/day, 14.472 hours/ns, 19.194 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.698 | 51.698 | 51.698 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065525 | 0.065525 | 0.065525 | 0.0 | 0.13 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.30219 | 0.30219 | 0.30219 | 0.0 | 0.58 Other | | 0.03385 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382.00 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918140.0 ave 918140 max 918140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918140 Ave neighs/atom = 114.76750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898738785038, Press = 1.53738240151583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58286.954 -58286.954 -58624.21 -58624.21 326.18164 326.18164 37446.97 37446.97 -3394.0681 -3394.0681 8000 -58280.953 -58280.953 -58626.205 -58626.205 333.91467 333.91467 37414.687 37414.687 -315.97029 -315.97029 Loop time of 50.8761 on 1 procs for 1000 steps with 8000 atoms Performance: 1.698 ns/day, 14.132 hours/ns, 19.656 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.476 | 50.476 | 50.476 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064832 | 0.064832 | 0.064832 | 0.0 | 0.13 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.30217 | 0.30217 | 0.30217 | 0.0 | 0.59 Other | | 0.03332 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383.00 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916422.0 ave 916422 max 916422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916422 Ave neighs/atom = 114.55275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.124301011319, Press = -26.8233643338246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58280.953 -58280.953 -58626.205 -58626.205 333.91467 333.91467 37414.687 37414.687 -315.97029 -315.97029 9000 -58279.783 -58279.783 -58626.337 -58626.337 335.1746 335.1746 37394.341 37394.341 1593.347 1593.347 Loop time of 50.8629 on 1 procs for 1000 steps with 8000 atoms Performance: 1.699 ns/day, 14.129 hours/ns, 19.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.464 | 50.464 | 50.464 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066003 | 0.066003 | 0.066003 | 0.0 | 0.13 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.29963 | 0.29963 | 0.29963 | 0.0 | 0.59 Other | | 0.03357 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362.00 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918106.0 ave 918106 max 918106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918106 Ave neighs/atom = 114.76325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.011433202227, Press = -6.39175651162845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58279.783 -58279.783 -58626.337 -58626.337 335.1746 335.1746 37394.341 37394.341 1593.347 1593.347 10000 -58287.817 -58287.817 -58629.013 -58629.013 329.9914 329.9914 37399.021 37399.021 1020.8833 1020.8833 Loop time of 47.7927 on 1 procs for 1000 steps with 8000 atoms Performance: 1.808 ns/day, 13.276 hours/ns, 20.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.41 | 47.41 | 47.41 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061007 | 0.061007 | 0.061007 | 0.0 | 0.13 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.28871 | 0.28871 | 0.28871 | 0.0 | 0.60 Other | | 0.03278 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9338.00 ave 9338 max 9338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918762.0 ave 918762 max 918762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918762 Ave neighs/atom = 114.84525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.07657301107, Press = 8.47427366404365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58287.817 -58287.817 -58629.013 -58629.013 329.9914 329.9914 37399.021 37399.021 1020.8833 1020.8833 11000 -58279.075 -58279.075 -58624.921 -58624.921 334.48962 334.48962 37447.672 37447.672 -3331.7 -3331.7 Loop time of 71.0205 on 1 procs for 1000 steps with 8000 atoms Performance: 1.217 ns/day, 19.728 hours/ns, 14.080 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.473 | 70.473 | 70.473 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068585 | 0.068585 | 0.068585 | 0.0 | 0.10 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.44216 | 0.44216 | 0.44216 | 0.0 | 0.62 Other | | 0.03655 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9375.00 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917824.0 ave 917824 max 917824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917824 Ave neighs/atom = 114.72800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13701319245, Press = -0.503573333292906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58279.075 -58279.075 -58624.921 -58624.921 334.48962 334.48962 37447.672 37447.672 -3331.7 -3331.7 12000 -58273.18 -58273.18 -58619.248 -58619.248 334.70437 334.70437 37429.345 37429.345 -646.68944 -646.68944 Loop time of 66.1078 on 1 procs for 1000 steps with 8000 atoms Performance: 1.307 ns/day, 18.363 hours/ns, 15.127 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.617 | 65.617 | 65.617 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06953 | 0.06953 | 0.06953 | 0.0 | 0.11 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.38559 | 0.38559 | 0.38559 | 0.0 | 0.58 Other | | 0.03602 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401.00 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916416.0 ave 916416 max 916416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916416 Ave neighs/atom = 114.55200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.166324352355, Press = -16.5075829459401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58273.18 -58273.18 -58619.248 -58619.248 334.70437 334.70437 37429.345 37429.345 -646.68944 -646.68944 13000 -58283.806 -58283.806 -58627.025 -58627.025 331.94959 331.94959 37380.668 37380.668 3181.0051 3181.0051 Loop time of 63.0613 on 1 procs for 1000 steps with 8000 atoms Performance: 1.370 ns/day, 17.517 hours/ns, 15.858 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.575 | 62.575 | 62.575 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088477 | 0.088477 | 0.088477 | 0.0 | 0.14 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.36169 | 0.36169 | 0.36169 | 0.0 | 0.57 Other | | 0.0359 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9339.00 ave 9339 max 9339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916652.0 ave 916652 max 916652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916652 Ave neighs/atom = 114.58150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.312093144195, Press = -1.32213067265799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58283.806 -58283.806 -58627.025 -58627.025 331.94959 331.94959 37380.668 37380.668 3181.0051 3181.0051 14000 -58275.687 -58275.687 -58623.132 -58623.132 336.03603 336.03603 37423.693 37423.693 -163.96521 -163.96521 Loop time of 87.3524 on 1 procs for 1000 steps with 8000 atoms Performance: 0.989 ns/day, 24.265 hours/ns, 11.448 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.707 | 86.707 | 86.707 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088988 | 0.088988 | 0.088988 | 0.0 | 0.10 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.51993 | 0.51993 | 0.51993 | 0.0 | 0.60 Other | | 0.03683 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367.00 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918842.0 ave 918842 max 918842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918842 Ave neighs/atom = 114.85525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.463286012222, Press = 8.77920989153799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58275.687 -58275.687 -58623.132 -58623.132 336.03603 336.03603 37423.693 37423.693 -163.96521 -163.96521 15000 -58285.257 -58285.257 -58628.478 -58628.478 331.95065 331.95065 37444.439 37444.439 -3309.5357 -3309.5357 Loop time of 114.262 on 1 procs for 1000 steps with 8000 atoms Performance: 0.756 ns/day, 31.739 hours/ns, 8.752 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.22 | 113.22 | 113.22 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17715 | 0.17715 | 0.17715 | 0.0 | 0.16 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.73637 | 0.73637 | 0.73637 | 0.0 | 0.64 Other | | 0.1256 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393.00 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916740.0 ave 916740 max 916740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916740 Ave neighs/atom = 114.59250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.461416720356, Press = -4.49457133558969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58285.257 -58285.257 -58628.478 -58628.478 331.95065 331.95065 37444.439 37444.439 -3309.5357 -3309.5357 16000 -58276.677 -58276.677 -58625.772 -58625.772 337.63227 337.63227 37414.142 37414.142 114.6022 114.6022 Loop time of 111.312 on 1 procs for 1000 steps with 8000 atoms Performance: 0.776 ns/day, 30.920 hours/ns, 8.984 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.53 | 110.53 | 110.53 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066244 | 0.066244 | 0.066244 | 0.0 | 0.06 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.60017 | 0.60017 | 0.60017 | 0.0 | 0.54 Other | | 0.1167 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9427.00 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916592.0 ave 916592 max 916592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916592 Ave neighs/atom = 114.57400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.505943096666, Press = -9.09382517424869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58276.677 -58276.677 -58625.772 -58625.772 337.63227 337.63227 37414.142 37414.142 114.6022 114.6022 17000 -58281.764 -58281.764 -58630.575 -58630.575 337.35637 337.35637 37390.389 37390.389 1560.8162 1560.8162 Loop time of 111.729 on 1 procs for 1000 steps with 8000 atoms Performance: 0.773 ns/day, 31.036 hours/ns, 8.950 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.98 | 110.98 | 110.98 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10727 | 0.10727 | 0.10727 | 0.0 | 0.10 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.585 | 0.585 | 0.585 | 0.0 | 0.52 Other | | 0.05602 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9475.00 ave 9475 max 9475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917502.0 ave 917502 max 917502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917502 Ave neighs/atom = 114.68775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.510833037395, Press = 0.494787435606877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58281.764 -58281.764 -58630.575 -58630.575 337.35637 337.35637 37390.389 37390.389 1560.8162 1560.8162 18000 -58283.519 -58283.519 -58626.761 -58626.761 331.9709 331.9709 37414.994 37414.994 -233.95399 -233.95399 Loop time of 112.714 on 1 procs for 1000 steps with 8000 atoms Performance: 0.767 ns/day, 31.309 hours/ns, 8.872 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.86 | 111.86 | 111.86 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086622 | 0.086622 | 0.086622 | 0.0 | 0.08 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.69345 | 0.69345 | 0.69345 | 0.0 | 0.62 Other | | 0.07202 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9459.00 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918746.0 ave 918746 max 918746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918746 Ave neighs/atom = 114.84325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.497738344967, Press = 2.42806356877514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58283.519 -58283.519 -58626.761 -58626.761 331.9709 331.9709 37414.994 37414.994 -233.95399 -233.95399 19000 -58280.166 -58280.166 -58626.498 -58626.498 334.9593 334.9593 37436.787 37436.787 -2137.4043 -2137.4043 Loop time of 106.361 on 1 procs for 1000 steps with 8000 atoms Performance: 0.812 ns/day, 29.545 hours/ns, 9.402 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.74 | 105.74 | 105.74 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10916 | 0.10916 | 0.10916 | 0.0 | 0.10 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.48114 | 0.48114 | 0.48114 | 0.0 | 0.45 Other | | 0.03522 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9446.00 ave 9446 max 9446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917708.0 ave 917708 max 917708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917708 Ave neighs/atom = 114.71350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.366579726653, Press = -3.33785006688753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58280.166 -58280.166 -58626.498 -58626.498 334.9593 334.9593 37436.787 37436.787 -2137.4043 -2137.4043 20000 -58284.545 -58284.545 -58629.573 -58629.573 333.69828 333.69828 37405.728 37405.728 266.27383 266.27383 Loop time of 110.261 on 1 procs for 1000 steps with 8000 atoms Performance: 0.784 ns/day, 30.628 hours/ns, 9.069 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.39 | 109.39 | 109.39 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1361 | 0.1361 | 0.1361 | 0.0 | 0.12 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.68334 | 0.68334 | 0.68334 | 0.0 | 0.62 Other | | 0.05491 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383.00 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916716.0 ave 916716 max 916716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916716 Ave neighs/atom = 114.58950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.366710099031, Press = -7.00693893593192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58284.545 -58284.545 -58629.573 -58629.573 333.69828 333.69828 37405.728 37405.728 266.27383 266.27383 21000 -58278.751 -58278.751 -58625.548 -58625.548 335.4093 335.4093 37389.387 37389.387 2379.0764 2379.0764 Loop time of 110.425 on 1 procs for 1000 steps with 8000 atoms Performance: 0.782 ns/day, 30.674 hours/ns, 9.056 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.75 | 109.75 | 109.75 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095398 | 0.095398 | 0.095398 | 0.0 | 0.09 Output | 8e-05 | 8e-05 | 8e-05 | 0.0 | 0.00 Modify | 0.50872 | 0.50872 | 0.50872 | 0.0 | 0.46 Other | | 0.06568 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381.00 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917816.0 ave 917816 max 917816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917816 Ave neighs/atom = 114.72700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.450384269964, Press = -0.0129586288655428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58278.751 -58278.751 -58625.548 -58625.548 335.4093 335.4093 37389.387 37389.387 2379.0764 2379.0764 22000 -58277.972 -58277.972 -58624.859 -58624.859 335.49578 335.49578 37437.673 37437.673 -1938.3516 -1938.3516 Loop time of 107.936 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 29.982 hours/ns, 9.265 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.07 | 107.07 | 107.07 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095748 | 0.095748 | 0.095748 | 0.0 | 0.09 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.73232 | 0.73232 | 0.73232 | 0.0 | 0.68 Other | | 0.03588 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421.00 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918416.0 ave 918416 max 918416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918416 Ave neighs/atom = 114.80200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.43952307944, Press = 3.66929736129506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58277.972 -58277.972 -58624.859 -58624.859 335.49578 335.49578 37437.673 37437.673 -1938.3516 -1938.3516 23000 -58287.896 -58287.896 -58626.653 -58626.653 327.63315 327.63315 37443.247 37443.247 -3264.3532 -3264.3532 Loop time of 112.883 on 1 procs for 1000 steps with 8000 atoms Performance: 0.765 ns/day, 31.356 hours/ns, 8.859 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.09 | 112.09 | 112.09 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.10 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.60549 | 0.60549 | 0.60549 | 0.0 | 0.54 Other | | 0.07541 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9395.00 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916520.0 ave 916520 max 916520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916520 Ave neighs/atom = 114.56500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.442891395354, Press = -5.38921416663954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58287.896 -58287.896 -58626.653 -58626.653 327.63315 327.63315 37443.247 37443.247 -3264.3532 -3264.3532 24000 -58277.787 -58277.787 -58623.978 -58623.978 334.8228 334.8228 37390.691 37390.691 2204.3959 2204.3959 Loop time of 88.2833 on 1 procs for 1000 steps with 8000 atoms Performance: 0.979 ns/day, 24.523 hours/ns, 11.327 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.575 | 87.575 | 87.575 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13013 | 0.13013 | 0.13013 | 0.0 | 0.15 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.54341 | 0.54341 | 0.54341 | 0.0 | 0.62 Other | | 0.03492 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360.00 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916442.0 ave 916442 max 916442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916442 Ave neighs/atom = 114.55525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.428857068332, Press = -5.37232476722609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58277.787 -58277.787 -58623.978 -58623.978 334.8228 334.8228 37390.691 37390.691 2204.3959 2204.3959 25000 -58284.649 -58284.649 -58629.768 -58629.768 333.78558 333.78558 37394.613 37394.613 1566.5583 1566.5583 Loop time of 86.3439 on 1 procs for 1000 steps with 8000 atoms Performance: 1.001 ns/day, 23.984 hours/ns, 11.582 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.608 | 85.608 | 85.608 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084958 | 0.084958 | 0.084958 | 0.0 | 0.10 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.55612 | 0.55612 | 0.55612 | 0.0 | 0.64 Other | | 0.09455 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358.00 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917850.0 ave 917850 max 917850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917850 Ave neighs/atom = 114.73125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.420712546699, Press = -0.0779692117650523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58284.649 -58284.649 -58629.768 -58629.768 333.78558 333.78558 37394.613 37394.613 1566.5583 1566.5583 26000 -58280.306 -58280.306 -58624.7 -58624.7 333.08565 333.08565 37416.127 37416.127 -275.72009 -275.72009 Loop time of 90.7098 on 1 procs for 1000 steps with 8000 atoms Performance: 0.952 ns/day, 25.197 hours/ns, 11.024 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.068 | 90.068 | 90.068 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085893 | 0.085893 | 0.085893 | 0.0 | 0.09 Output | 6.77e-05 | 6.77e-05 | 6.77e-05 | 0.0 | 0.00 Modify | 0.50118 | 0.50118 | 0.50118 | 0.0 | 0.55 Other | | 0.05482 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393.00 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918088.0 ave 918088 max 918088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918088 Ave neighs/atom = 114.76100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.4915694788, Press = -1.15072760204961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58280.306 -58280.306 -58624.7 -58624.7 333.08565 333.08565 37416.127 37416.127 -275.72009 -275.72009 27000 -58279.293 -58279.293 -58623.742 -58623.742 333.13854 333.13854 37420.774 37420.774 -766.65142 -766.65142 Loop time of 94.9255 on 1 procs for 1000 steps with 8000 atoms Performance: 0.910 ns/day, 26.368 hours/ns, 10.535 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.2 | 94.2 | 94.2 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065129 | 0.065129 | 0.065129 | 0.0 | 0.07 Output | 5.11e-05 | 5.11e-05 | 5.11e-05 | 0.0 | 0.00 Modify | 0.57541 | 0.57541 | 0.57541 | 0.0 | 0.61 Other | | 0.08512 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371.00 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917556.0 ave 917556 max 917556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917556 Ave neighs/atom = 114.69450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.487941528189, Press = -0.995478426421496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58279.293 -58279.293 -58623.742 -58623.742 333.13854 333.13854 37420.774 37420.774 -766.65142 -766.65142 28000 -58281.823 -58281.823 -58622.862 -58622.862 329.84108 329.84108 37434.11 37434.11 -1606.9942 -1606.9942 Loop time of 89.9555 on 1 procs for 1000 steps with 8000 atoms Performance: 0.960 ns/day, 24.988 hours/ns, 11.117 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.26 | 89.26 | 89.26 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10466 | 0.10466 | 0.10466 | 0.0 | 0.12 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.53555 | 0.53555 | 0.53555 | 0.0 | 0.60 Other | | 0.05509 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9334.00 ave 9334 max 9334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917072.0 ave 917072 max 917072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917072 Ave neighs/atom = 114.63400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.53174911394, Press = -3.45121190966365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58281.823 -58281.823 -58622.862 -58622.862 329.84108 329.84108 37434.11 37434.11 -1606.9942 -1606.9942 29000 -58282.881 -58282.881 -58631.037 -58631.037 336.72379 336.72379 37378.065 37378.065 3189.2782 3189.2782 Loop time of 91.1995 on 1 procs for 1000 steps with 8000 atoms Performance: 0.947 ns/day, 25.333 hours/ns, 10.965 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.511 | 90.511 | 90.511 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086304 | 0.086304 | 0.086304 | 0.0 | 0.09 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.52718 | 0.52718 | 0.52718 | 0.0 | 0.58 Other | | 0.07515 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381.00 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916348.0 ave 916348 max 916348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916348 Ave neighs/atom = 114.54350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.503427691891, Press = -3.77717984810415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58282.881 -58282.881 -58631.037 -58631.037 336.72379 336.72379 37378.065 37378.065 3189.2782 3189.2782 30000 -58277.338 -58277.338 -58624.743 -58624.743 335.99764 335.99764 37397.46 37397.46 1672.9672 1672.9672 Loop time of 88.6173 on 1 procs for 1000 steps with 8000 atoms Performance: 0.975 ns/day, 24.616 hours/ns, 11.284 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.033 | 88.033 | 88.033 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14516 | 0.14516 | 0.14516 | 0.0 | 0.16 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.40368 | 0.40368 | 0.40368 | 0.0 | 0.46 Other | | 0.03508 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9442.00 ave 9442 max 9442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918786.0 ave 918786 max 918786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918786 Ave neighs/atom = 114.84825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.552771798196, Press = 2.28554395463668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58277.338 -58277.338 -58624.743 -58624.743 335.99764 335.99764 37397.46 37397.46 1672.9672 1672.9672 31000 -58278.763 -58278.763 -58627.295 -58627.295 337.0872 337.0872 37431.923 37431.923 -1266.4225 -1266.4225 Loop time of 83.1161 on 1 procs for 1000 steps with 8000 atoms Performance: 1.040 ns/day, 23.088 hours/ns, 12.031 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.501 | 82.501 | 82.501 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.13 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.43283 | 0.43283 | 0.43283 | 0.0 | 0.52 Other | | 0.07529 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9386.00 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917766.0 ave 917766 max 917766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917766 Ave neighs/atom = 114.72075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.53339600373, Press = -0.174517332134058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58278.763 -58278.763 -58627.295 -58627.295 337.0872 337.0872 37431.923 37431.923 -1266.4225 -1266.4225 32000 -58286.609 -58286.609 -58631.663 -58631.663 333.72362 333.72362 37421.871 37421.871 -1395.2312 -1395.2312 Loop time of 81.8186 on 1 procs for 1000 steps with 8000 atoms Performance: 1.056 ns/day, 22.727 hours/ns, 12.222 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.316 | 81.316 | 81.316 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064725 | 0.064725 | 0.064725 | 0.0 | 0.08 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.40333 | 0.40333 | 0.40333 | 0.0 | 0.49 Other | | 0.0348 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9441.00 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916370.0 ave 916370 max 916370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916370 Ave neighs/atom = 114.54625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.519543080406, Press = -3.01931884576147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58286.609 -58286.609 -58631.663 -58631.663 333.72362 333.72362 37421.871 37421.871 -1395.2312 -1395.2312 33000 -58280.503 -58280.503 -58625.915 -58625.915 334.06978 334.06978 37397.894 37397.894 1666.1232 1666.1232 Loop time of 82.1743 on 1 procs for 1000 steps with 8000 atoms Performance: 1.051 ns/day, 22.826 hours/ns, 12.169 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.558 | 81.558 | 81.558 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12475 | 0.12475 | 0.12475 | 0.0 | 0.15 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.45644 | 0.45644 | 0.45644 | 0.0 | 0.56 Other | | 0.03504 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392.00 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917356.0 ave 917356 max 917356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917356 Ave neighs/atom = 114.66950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.464746842027, Press = -1.87291440134056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58280.503 -58280.503 -58625.915 -58625.915 334.06978 334.06978 37397.894 37397.894 1666.1232 1666.1232 34000 -58289.441 -58289.441 -58627.58 -58627.58 327.03573 327.03573 37403.481 37403.481 609.6095 609.6095 Loop time of 80.1384 on 1 procs for 1000 steps with 8000 atoms Performance: 1.078 ns/day, 22.261 hours/ns, 12.478 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.625 | 79.625 | 79.625 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10449 | 0.10449 | 0.10449 | 0.0 | 0.13 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.37423 | 0.37423 | 0.37423 | 0.0 | 0.47 Other | | 0.03495 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409.00 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917758.0 ave 917758 max 917758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917758 Ave neighs/atom = 114.71975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.401794909597, Press = 0.863914676811685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58289.441 -58289.441 -58627.58 -58627.58 327.03573 327.03573 37403.481 37403.481 609.6095 609.6095 35000 -58287.308 -58287.308 -58630.638 -58630.638 332.05553 332.05553 37405.226 37405.226 769.14168 769.14168 Loop time of 77.7792 on 1 procs for 1000 steps with 8000 atoms Performance: 1.111 ns/day, 21.605 hours/ns, 12.857 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.213 | 77.213 | 77.213 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085923 | 0.085923 | 0.085923 | 0.0 | 0.11 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.44478 | 0.44478 | 0.44478 | 0.0 | 0.57 Other | | 0.03491 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9425.00 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917550.0 ave 917550 max 917550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917550 Ave neighs/atom = 114.69375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.392769140918, Press = -0.680797434291894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58287.308 -58287.308 -58630.638 -58630.638 332.05553 332.05553 37405.226 37405.226 769.14168 769.14168 36000 -58278.049 -58278.049 -58620.832 -58620.832 331.52687 331.52687 37423.107 37423.107 -136.15335 -136.15335 Loop time of 76.5742 on 1 procs for 1000 steps with 8000 atoms Performance: 1.128 ns/day, 21.271 hours/ns, 13.059 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.054 | 76.054 | 76.054 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064514 | 0.064514 | 0.064514 | 0.0 | 0.08 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.42099 | 0.42099 | 0.42099 | 0.0 | 0.55 Other | | 0.03445 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401.00 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917500.0 ave 917500 max 917500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917500 Ave neighs/atom = 114.68750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.423265252644, Press = -1.00720365448705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58278.049 -58278.049 -58620.832 -58620.832 331.52687 331.52687 37423.107 37423.107 -136.15335 -136.15335 37000 -58285.302 -58285.302 -58630.086 -58630.086 333.46269 333.46269 37413.02 37413.02 -126.36449 -126.36449 Loop time of 78.213 on 1 procs for 1000 steps with 8000 atoms Performance: 1.105 ns/day, 21.726 hours/ns, 12.786 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.63 | 77.63 | 77.63 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12433 | 0.12433 | 0.12433 | 0.0 | 0.16 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.39373 | 0.39373 | 0.39373 | 0.0 | 0.50 Other | | 0.06479 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403.00 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916946.0 ave 916946 max 916946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916946 Ave neighs/atom = 114.61825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.439748324381, Press = -1.91124576764373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58285.302 -58285.302 -58630.086 -58630.086 333.46269 333.46269 37413.02 37413.02 -126.36449 -126.36449 38000 -58281.31 -58281.31 -58625.418 -58625.418 332.80809 332.80809 37400.347 37400.347 1311.3448 1311.3448 Loop time of 74.1289 on 1 procs for 1000 steps with 8000 atoms Performance: 1.166 ns/day, 20.591 hours/ns, 13.490 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.691 | 73.691 | 73.691 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06502 | 0.06502 | 0.06502 | 0.0 | 0.09 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.33814 | 0.33814 | 0.33814 | 0.0 | 0.46 Other | | 0.03471 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413.00 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917352.0 ave 917352 max 917352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917352 Ave neighs/atom = 114.66900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.441154760964, Press = -0.637213735712683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58281.31 -58281.31 -58625.418 -58625.418 332.80809 332.80809 37400.347 37400.347 1311.3448 1311.3448 39000 -58286.266 -58286.266 -58629.318 -58629.318 331.78696 331.78696 37420.66 37420.66 -1026.5552 -1026.5552 Loop time of 78.501 on 1 procs for 1000 steps with 8000 atoms Performance: 1.101 ns/day, 21.806 hours/ns, 12.739 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.768 | 77.768 | 77.768 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10586 | 0.10586 | 0.10586 | 0.0 | 0.13 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.59236 | 0.59236 | 0.59236 | 0.0 | 0.75 Other | | 0.03491 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421.00 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917728.0 ave 917728 max 917728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917728 Ave neighs/atom = 114.71600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.379071345805, Press = 0.77140103503354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58286.266 -58286.266 -58629.318 -58629.318 331.78696 331.78696 37420.66 37420.66 -1026.5552 -1026.5552 40000 -58284.233 -58284.233 -58627.137 -58627.137 331.64326 331.64326 37429.25 37429.25 -1931.6616 -1931.6616 Loop time of 77.7205 on 1 procs for 1000 steps with 8000 atoms Performance: 1.112 ns/day, 21.589 hours/ns, 12.867 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.163 | 77.163 | 77.163 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086376 | 0.086376 | 0.086376 | 0.0 | 0.11 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.42595 | 0.42595 | 0.42595 | 0.0 | 0.55 Other | | 0.04484 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368.00 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917186.0 ave 917186 max 917186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917186 Ave neighs/atom = 114.64825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.357555228268, Press = -2.28652909460926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58284.233 -58284.233 -58627.137 -58627.137 331.64326 331.64326 37429.25 37429.25 -1931.6616 -1931.6616 41000 -58281.818 -58281.818 -58625.1 -58625.1 332.00955 332.00955 37393.07 37393.07 2099.8313 2099.8313 Loop time of 78.4642 on 1 procs for 1000 steps with 8000 atoms Performance: 1.101 ns/day, 21.796 hours/ns, 12.745 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.898 | 77.898 | 77.898 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10485 | 0.10485 | 0.10485 | 0.0 | 0.13 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.40635 | 0.40635 | 0.40635 | 0.0 | 0.52 Other | | 0.05468 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400.00 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917182.0 ave 917182 max 917182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917182 Ave neighs/atom = 114.64775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.320551165601, Press = -3.07516872996298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58281.818 -58281.818 -58625.1 -58625.1 332.00955 332.00955 37393.07 37393.07 2099.8313 2099.8313 42000 -58284.03 -58284.03 -58627.923 -58627.923 332.6009 332.6009 37387.267 37387.267 2034.8369 2034.8369 Loop time of 77.8515 on 1 procs for 1000 steps with 8000 atoms Performance: 1.110 ns/day, 21.625 hours/ns, 12.845 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.219 | 77.219 | 77.219 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12503 | 0.12503 | 0.12503 | 0.0 | 0.16 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.47284 | 0.47284 | 0.47284 | 0.0 | 0.61 Other | | 0.03465 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351.00 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918078.0 ave 918078 max 918078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918078 Ave neighs/atom = 114.75975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.313399835057, Press = 2.01995830207072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58284.03 -58284.03 -58627.923 -58627.923 332.6009 332.6009 37387.267 37387.267 2034.8369 2034.8369 43000 -58281.149 -58281.149 -58628.09 -58628.09 335.54805 335.54805 37444.334 37444.334 -3331.1302 -3331.1302 Loop time of 77.6463 on 1 procs for 1000 steps with 8000 atoms Performance: 1.113 ns/day, 21.568 hours/ns, 12.879 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.032 | 77.032 | 77.032 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17486 | 0.17486 | 0.17486 | 0.0 | 0.23 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.3848 | 0.3848 | 0.3848 | 0.0 | 0.50 Other | | 0.0548 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409.00 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918474.0 ave 918474 max 918474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918474 Ave neighs/atom = 114.80925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.282419335271, Press = -0.30774547966404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58281.149 -58281.149 -58628.09 -58628.09 335.54805 335.54805 37444.334 37444.334 -3331.1302 -3331.1302 44000 -58281.109 -58281.109 -58624.501 -58624.501 332.1158 332.1158 37413.913 37413.913 -248.09229 -248.09229 Loop time of 79.1662 on 1 procs for 1000 steps with 8000 atoms Performance: 1.091 ns/day, 21.991 hours/ns, 12.632 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.586 | 78.586 | 78.586 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077581 | 0.077581 | 0.077581 | 0.0 | 0.10 Output | 7.64e-05 | 7.64e-05 | 7.64e-05 | 0.0 | 0.00 Modify | 0.42839 | 0.42839 | 0.42839 | 0.0 | 0.54 Other | | 0.07441 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9420.00 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916888.0 ave 916888 max 916888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916888 Ave neighs/atom = 114.61100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.276661536766, Press = -2.38894441591022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58281.109 -58281.109 -58624.501 -58624.501 332.1158 332.1158 37413.913 37413.913 -248.09229 -248.09229 45000 -58282.773 -58282.773 -58631.277 -58631.277 337.06031 337.06031 37392.622 37392.622 1309.7095 1309.7095 Loop time of 77.2913 on 1 procs for 1000 steps with 8000 atoms Performance: 1.118 ns/day, 21.470 hours/ns, 12.938 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.727 | 76.727 | 76.727 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084825 | 0.084825 | 0.084825 | 0.0 | 0.11 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.42415 | 0.42415 | 0.42415 | 0.0 | 0.55 Other | | 0.05479 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383.00 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917628.0 ave 917628 max 917628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917628 Ave neighs/atom = 114.70350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.268045327084, Press = -0.754299274074326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58282.773 -58282.773 -58631.277 -58631.277 337.06031 337.06031 37392.622 37392.622 1309.7095 1309.7095 46000 -58285.952 -58285.952 -58636.033 -58636.033 338.58498 338.58498 37412.042 37412.042 -975.7828 -975.7828 Loop time of 75.7905 on 1 procs for 1000 steps with 8000 atoms Performance: 1.140 ns/day, 21.053 hours/ns, 13.194 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.203 | 75.203 | 75.203 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12732 | 0.12732 | 0.12732 | 0.0 | 0.17 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.42508 | 0.42508 | 0.42508 | 0.0 | 0.56 Other | | 0.03534 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9385.00 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918530.0 ave 918530 max 918530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918530 Ave neighs/atom = 114.81625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.267217845816, Press = 3.97915838827224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58285.952 -58285.952 -58636.033 -58636.033 338.58498 338.58498 37412.042 37412.042 -975.7828 -975.7828 47000 -58281.533 -58281.533 -58628.198 -58628.198 335.2824 335.2824 37454.268 37454.268 -4062.3812 -4062.3812 Loop time of 80.2631 on 1 procs for 1000 steps with 8000 atoms Performance: 1.076 ns/day, 22.295 hours/ns, 12.459 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.691 | 79.691 | 79.691 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.105 | 0.105 | 0.105 | 0.0 | 0.13 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.41245 | 0.41245 | 0.41245 | 0.0 | 0.51 Other | | 0.05503 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398.00 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917884.0 ave 917884 max 917884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917884 Ave neighs/atom = 114.73550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.224434859889, Press = -1.39404929996379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58281.533 -58281.533 -58628.198 -58628.198 335.2824 335.2824 37454.268 37454.268 -4062.3812 -4062.3812 48000 -58288.077 -58288.077 -58631.828 -58631.828 332.46371 332.46371 37394.778 37394.778 902.87275 902.87275 Loop time of 77.0767 on 1 procs for 1000 steps with 8000 atoms Performance: 1.121 ns/day, 21.410 hours/ns, 12.974 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.481 | 76.481 | 76.481 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064155 | 0.064155 | 0.064155 | 0.0 | 0.08 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.47664 | 0.47664 | 0.47664 | 0.0 | 0.62 Other | | 0.05508 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9429.00 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916326.0 ave 916326 max 916326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916326 Ave neighs/atom = 114.54075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.220279151933, Press = -1.59757131249797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58288.077 -58288.077 -58631.828 -58631.828 332.46371 332.46371 37394.778 37394.778 902.87275 902.87275 49000 -58277.194 -58277.194 -58627.045 -58627.045 338.36338 338.36338 37408.945 37408.945 926.76824 926.76824 Loop time of 76.0835 on 1 procs for 1000 steps with 8000 atoms Performance: 1.136 ns/day, 21.134 hours/ns, 13.143 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.476 | 75.476 | 75.476 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086427 | 0.086427 | 0.086427 | 0.0 | 0.11 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.48538 | 0.48538 | 0.48538 | 0.0 | 0.64 Other | | 0.03521 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9428.00 ave 9428 max 9428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918062.0 ave 918062 max 918062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918062 Ave neighs/atom = 114.75775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.2041110983, Press = 0.25525328328607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58277.194 -58277.194 -58627.045 -58627.045 338.36338 338.36338 37408.945 37408.945 926.76824 926.76824 50000 -58284.795 -58284.795 -58625.935 -58625.935 329.93803 329.93803 37422.693 37422.693 -903.83499 -903.83499 Loop time of 75.5111 on 1 procs for 1000 steps with 8000 atoms Performance: 1.144 ns/day, 20.975 hours/ns, 13.243 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.97 | 74.97 | 74.97 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087049 | 0.087049 | 0.087049 | 0.0 | 0.12 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.41856 | 0.41856 | 0.41856 | 0.0 | 0.55 Other | | 0.03521 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9405.00 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917116.0 ave 917116 max 917116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917116 Ave neighs/atom = 114.63950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 37412.2035853674 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0