# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.253563612699509*${_u_distance} variable latticeconst_converted equal 5.253563612699509*1 lattice fcc ${latticeconst_converted} lattice fcc 5.25356361269951 Lattice spacing in x,y,z = 5.25356 5.25356 5.25356 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.5356 52.5356 52.5356) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00966501 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_004 pair_coeff * * Ar #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144997.99128488 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144997.99128488*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144997.99128488 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -230.01831 -230.01831 -371.21264 -371.21264 273.15 273.15 144997.99 144997.99 1040.0982 1040.0982 1000 -77.77121 -77.77121 -210.22408 -210.22408 256.23907 256.23907 194919.8 194919.8 1458.1399 1458.1399 Loop time of 16.9663 on 1 procs for 1000 steps with 4000 atoms Performance: 5.092 ns/day, 4.713 hours/ns, 58.940 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.088 | 16.088 | 16.088 | 0.0 | 94.82 Neigh | 0.45312 | 0.45312 | 0.45312 | 0.0 | 2.67 Comm | 0.088771 | 0.088771 | 0.088771 | 0.0 | 0.52 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.31211 | 0.31211 | 0.31211 | 0.0 | 1.84 Other | | 0.02421 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356956 ave 356956 max 356956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356956 Ave neighs/atom = 89.239 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -77.77121 -77.77121 -210.22408 -210.22408 256.23907 256.23907 194919.8 194919.8 1458.1399 1458.1399 2000 -16.905068 -16.905068 -157.43547 -157.43547 271.86559 271.86559 253674.95 253674.95 776.01552 776.01552 Loop time of 10.4378 on 1 procs for 1000 steps with 4000 atoms Performance: 8.278 ns/day, 2.899 hours/ns, 95.805 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6965 | 9.6965 | 9.6965 | 0.0 | 92.90 Neigh | 0.34967 | 0.34967 | 0.34967 | 0.0 | 3.35 Comm | 0.061401 | 0.061401 | 0.061401 | 0.0 | 0.59 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.30823 | 0.30823 | 0.30823 | 0.0 | 2.95 Other | | 0.02201 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5290 ave 5290 max 5290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274992 ave 274992 max 274992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274992 Ave neighs/atom = 68.748 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16.905068 -16.905068 -157.43547 -157.43547 271.86559 271.86559 253674.95 253674.95 776.01552 776.01552 3000 10.082965 10.082965 -130.59881 -130.59881 272.15843 272.15843 308822.64 308822.64 472.07928 472.07928 Loop time of 13.7044 on 1 procs for 1000 steps with 4000 atoms Performance: 6.305 ns/day, 3.807 hours/ns, 72.969 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.734 | 12.734 | 12.734 | 0.0 | 92.92 Neigh | 0.37135 | 0.37135 | 0.37135 | 0.0 | 2.71 Comm | 0.086447 | 0.086447 | 0.086447 | 0.0 | 0.63 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.41313 | 0.41313 | 0.41313 | 0.0 | 3.01 Other | | 0.0993 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225120 ave 225120 max 225120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225120 Ave neighs/atom = 56.28 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.381 | 5.381 | 5.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 10.082965 10.082965 -130.59881 -130.59881 272.15843 272.15843 308822.64 308822.64 472.07928 472.07928 4000 33.187777 33.187777 -108.12958 -108.12958 273.38802 273.38802 368784.67 368784.67 393.41436 393.41436 Loop time of 8.05215 on 1 procs for 1000 steps with 4000 atoms Performance: 10.730 ns/day, 2.237 hours/ns, 124.190 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4319 | 7.4319 | 7.4319 | 0.0 | 92.30 Neigh | 0.25353 | 0.25353 | 0.25353 | 0.0 | 3.15 Comm | 0.054912 | 0.054912 | 0.054912 | 0.0 | 0.68 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.2889 | 0.2889 | 0.2889 | 0.0 | 3.59 Other | | 0.02286 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189068 ave 189068 max 189068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189068 Ave neighs/atom = 47.267 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.385 | 5.385 | 5.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 33.187777 33.187777 -108.12958 -108.12958 273.38802 273.38802 368784.67 368784.67 393.41436 393.41436 5000 49.92065 49.92065 -92.916702 -92.916702 276.32854 276.32854 434581.79 434581.79 306.08824 306.08824 Loop time of 7.10893 on 1 procs for 1000 steps with 4000 atoms Performance: 12.154 ns/day, 1.975 hours/ns, 140.668 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5223 | 6.5223 | 6.5223 | 0.0 | 91.75 Neigh | 0.19749 | 0.19749 | 0.19749 | 0.0 | 2.78 Comm | 0.06112 | 0.06112 | 0.06112 | 0.0 | 0.86 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.29174 | 0.29174 | 0.29174 | 0.0 | 4.10 Other | | 0.0362 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4233 ave 4233 max 4233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161616 ave 161616 max 161616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161616 Ave neighs/atom = 40.404 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.324244218755, Press = 306.975955746857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.385 | 5.385 | 5.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 49.92065 49.92065 -92.916702 -92.916702 276.32854 276.32854 434581.79 434581.79 306.08824 306.08824 6000 62.994422 62.994422 -79.921527 -79.921527 276.48059 276.48059 510875.63 510875.63 252.44148 252.44148 Loop time of 6.6446 on 1 procs for 1000 steps with 4000 atoms Performance: 13.003 ns/day, 1.846 hours/ns, 150.498 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9201 | 5.9201 | 5.9201 | 0.0 | 89.10 Neigh | 0.26557 | 0.26557 | 0.26557 | 0.0 | 4.00 Comm | 0.044953 | 0.044953 | 0.044953 | 0.0 | 0.68 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39152 | 0.39152 | 0.39152 | 0.0 | 5.89 Other | | 0.02244 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3915 ave 3915 max 3915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137028 ave 137028 max 137028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137028 Ave neighs/atom = 34.257 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.053208188365, Press = 267.868743345296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.39 | 5.39 | 5.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 62.994422 62.994422 -79.921527 -79.921527 276.48059 276.48059 510875.63 510875.63 252.44148 252.44148 7000 71.764148 71.764148 -68.69889 -68.69889 271.73527 271.73527 599055.41 599055.41 201.6327 201.6327 Loop time of 6.12186 on 1 procs for 1000 steps with 4000 atoms Performance: 14.113 ns/day, 1.701 hours/ns, 163.349 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4068 | 5.4068 | 5.4068 | 0.0 | 88.32 Neigh | 0.19574 | 0.19574 | 0.19574 | 0.0 | 3.20 Comm | 0.078129 | 0.078129 | 0.078129 | 0.0 | 1.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.39327 | 0.39327 | 0.39327 | 0.0 | 6.42 Other | | 0.04791 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3692 ave 3692 max 3692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118236 ave 118236 max 118236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118236 Ave neighs/atom = 29.559 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.272774576443, Press = 245.811913152732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 71.764148 71.764148 -68.69889 -68.69889 271.73527 271.73527 599055.41 599055.41 201.6327 201.6327 8000 78.979492 78.979492 -59.711609 -59.711609 268.30734 268.30734 703862.78 703862.78 172.45997 172.45997 Loop time of 4.44651 on 1 procs for 1000 steps with 4000 atoms Performance: 19.431 ns/day, 1.235 hours/ns, 224.896 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9085 | 3.9085 | 3.9085 | 0.0 | 87.90 Neigh | 0.16463 | 0.16463 | 0.16463 | 0.0 | 3.70 Comm | 0.062734 | 0.062734 | 0.062734 | 0.0 | 1.41 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.26384 | 0.26384 | 0.26384 | 0.0 | 5.93 Other | | 0.04673 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3479 ave 3479 max 3479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100976 ave 100976 max 100976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100976 Ave neighs/atom = 25.244 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.144957331562, Press = 229.202922511405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 78.979492 78.979492 -59.711609 -59.711609 268.30734 268.30734 703862.78 703862.78 172.45997 172.45997 9000 88.788561 88.788561 -51.925997 -51.925997 272.22185 272.22185 824857.36 824857.36 151.32691 151.32691 Loop time of 4.33392 on 1 procs for 1000 steps with 4000 atoms Performance: 19.936 ns/day, 1.204 hours/ns, 230.738 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8058 | 3.8058 | 3.8058 | 0.0 | 87.82 Neigh | 0.16011 | 0.16011 | 0.16011 | 0.0 | 3.69 Comm | 0.036109 | 0.036109 | 0.036109 | 0.0 | 0.83 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29611 | 0.29611 | 0.29611 | 0.0 | 6.83 Other | | 0.03572 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3237 ave 3237 max 3237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86142 ave 86142 max 86142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86142 Ave neighs/atom = 21.5355 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.013283259714, Press = 213.199444999625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.407 | 5.407 | 5.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 88.788561 88.788561 -51.925997 -51.925997 272.22185 272.22185 824857.36 824857.36 151.32691 151.32691 10000 96.306998 96.306998 -44.537898 -44.537898 272.474 272.474 968842.23 968842.23 132.31289 132.31289 Loop time of 3.43334 on 1 procs for 1000 steps with 4000 atoms Performance: 25.165 ns/day, 0.954 hours/ns, 291.262 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.923 | 2.923 | 2.923 | 0.0 | 85.14 Neigh | 0.16222 | 0.16222 | 0.16222 | 0.0 | 4.72 Comm | 0.046185 | 0.046185 | 0.046185 | 0.0 | 1.35 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.26832 | 0.26832 | 0.26832 | 0.0 | 7.82 Other | | 0.03355 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3090 ave 3090 max 3090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74112 ave 74112 max 74112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74112 Ave neighs/atom = 18.528 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.05849757856, Press = 199.595224010463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.414 | 5.414 | 5.414 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 96.306998 96.306998 -44.537898 -44.537898 272.474 272.474 968842.23 968842.23 132.31289 132.31289 11000 103.60002 103.60002 -38.740678 -38.740678 275.36773 275.36773 1140049.8 1140049.8 117.01412 117.01412 Loop time of 2.69 on 1 procs for 1000 steps with 4000 atoms Performance: 32.119 ns/day, 0.747 hours/ns, 371.748 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2773 | 2.2773 | 2.2773 | 0.0 | 84.66 Neigh | 0.11834 | 0.11834 | 0.11834 | 0.0 | 4.40 Comm | 0.031913 | 0.031913 | 0.031913 | 0.0 | 1.19 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.24243 | 0.24243 | 0.24243 | 0.0 | 9.01 Other | | 0.01993 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2863 ave 2863 max 2863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63728 ave 63728 max 63728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63728 Ave neighs/atom = 15.932 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.168884135826, Press = 187.486346933112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.422 | 5.422 | 5.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 103.60002 103.60002 -38.740678 -38.740678 275.36773 275.36773 1140049.8 1140049.8 117.01412 117.01412 12000 110.41642 110.41642 -33.881056 -33.881056 279.15325 279.15325 1338999.1 1338999.1 101.37631 101.37631 Loop time of 2.5914 on 1 procs for 1000 steps with 4000 atoms Performance: 33.341 ns/day, 0.720 hours/ns, 385.892 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1365 | 2.1365 | 2.1365 | 0.0 | 82.45 Neigh | 0.12106 | 0.12106 | 0.12106 | 0.0 | 4.67 Comm | 0.030442 | 0.030442 | 0.030442 | 0.0 | 1.17 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.27026 | 0.27026 | 0.27026 | 0.0 | 10.43 Other | | 0.03308 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2718 ave 2718 max 2718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54398 ave 54398 max 54398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54398 Ave neighs/atom = 13.5995 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.035049503904, Press = 175.996157213094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.43 | 5.43 | 5.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 110.41642 110.41642 -33.881056 -33.881056 279.15325 279.15325 1338999.1 1338999.1 101.37631 101.37631 13000 115.12553 115.12553 -29.091917 -29.091917 278.99844 278.99844 1572638.8 1572638.8 87.895635 87.895635 Loop time of 2.85121 on 1 procs for 1000 steps with 4000 atoms Performance: 30.303 ns/day, 0.792 hours/ns, 350.729 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3033 | 2.3033 | 2.3033 | 0.0 | 80.78 Neigh | 0.11011 | 0.11011 | 0.11011 | 0.0 | 3.86 Comm | 0.055432 | 0.055432 | 0.055432 | 0.0 | 1.94 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.36212 | 0.36212 | 0.36212 | 0.0 | 12.70 Other | | 0.02016 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46598 ave 46598 max 46598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46598 Ave neighs/atom = 11.6495 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.032987214602, Press = 165.518522352172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.438 | 5.438 | 5.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 115.12553 115.12553 -29.091917 -29.091917 278.99844 278.99844 1572638.8 1572638.8 87.895635 87.895635 14000 119.14526 119.14526 -25.482349 -25.482349 279.79192 279.79192 1850257.4 1850257.4 75.337251 75.337251 Loop time of 2.76299 on 1 procs for 1000 steps with 4000 atoms Performance: 31.270 ns/day, 0.767 hours/ns, 361.926 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2481 | 2.2481 | 2.2481 | 0.0 | 81.36 Neigh | 0.11473 | 0.11473 | 0.11473 | 0.0 | 4.15 Comm | 0.051294 | 0.051294 | 0.051294 | 0.0 | 1.86 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.32784 | 0.32784 | 0.32784 | 0.0 | 11.87 Other | | 0.021 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2350 ave 2350 max 2350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39244 ave 39244 max 39244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39244 Ave neighs/atom = 9.811 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.175757889139, Press = 156.047814891037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.458 | 5.458 | 5.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 119.14526 119.14526 -25.482349 -25.482349 279.79192 279.79192 1850257.4 1850257.4 75.337251 75.337251 15000 118.75211 118.75211 -20.844697 -20.844697 270.05949 270.05949 2177127.2 2177127.2 65.844863 65.844863 Loop time of 2.35538 on 1 procs for 1000 steps with 4000 atoms Performance: 36.682 ns/day, 0.654 hours/ns, 424.560 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8556 | 1.8556 | 1.8556 | 0.0 | 78.78 Neigh | 0.11504 | 0.11504 | 0.11504 | 0.0 | 4.88 Comm | 0.027585 | 0.027585 | 0.027585 | 0.0 | 1.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32242 | 0.32242 | 0.32242 | 0.0 | 13.69 Other | | 0.0347 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33702 ave 33702 max 33702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33702 Ave neighs/atom = 8.4255 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.042074381135, Press = 147.350596547201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.468 | 5.468 | 5.468 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 118.75211 118.75211 -20.844697 -20.844697 270.05949 270.05949 2177127.2 2177127.2 65.844863 65.844863 16000 122.32618 122.32618 -17.781367 -17.781367 271.04755 271.04755 2563027 2563027 54.429587 54.429587 Loop time of 2.1664 on 1 procs for 1000 steps with 4000 atoms Performance: 39.882 ns/day, 0.602 hours/ns, 461.595 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6956 | 1.6956 | 1.6956 | 0.0 | 78.27 Neigh | 0.11623 | 0.11623 | 0.11623 | 0.0 | 5.37 Comm | 0.026547 | 0.026547 | 0.026547 | 0.0 | 1.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29472 | 0.29472 | 0.29472 | 0.0 | 13.60 Other | | 0.03326 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2046 ave 2046 max 2046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28552 ave 28552 max 28552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28552 Ave neighs/atom = 7.138 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.000264688195, Press = 139.352054235204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 122.32618 122.32618 -17.781367 -17.781367 271.04755 271.04755 2563027 2563027 54.429587 54.429587 17000 122.1275 122.1275 -15.992807 -15.992807 267.2031 267.2031 3022231.1 3022231.1 45.366215 45.366215 Loop time of 1.71153 on 1 procs for 1000 steps with 4000 atoms Performance: 50.481 ns/day, 0.475 hours/ns, 584.271 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2818 | 1.2818 | 1.2818 | 0.0 | 74.89 Neigh | 0.10557 | 0.10557 | 0.10557 | 0.0 | 6.17 Comm | 0.036643 | 0.036643 | 0.036643 | 0.0 | 2.14 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.26708 | 0.26708 | 0.26708 | 0.0 | 15.60 Other | | 0.02039 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24100 ave 24100 max 24100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24100 Ave neighs/atom = 6.025 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.027373445674, Press = 132.038271234023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 122.1275 122.1275 -15.992807 -15.992807 267.2031 267.2031 3022231.1 3022231.1 45.366215 45.366215 18000 124.34881 124.34881 -13.059784 -13.059784 265.82624 265.82624 3561220.5 3561220.5 38.871038 38.871038 Loop time of 1.81928 on 1 procs for 1000 steps with 4000 atoms Performance: 47.491 ns/day, 0.505 hours/ns, 549.668 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2842 | 1.2842 | 1.2842 | 0.0 | 70.59 Neigh | 0.13526 | 0.13526 | 0.13526 | 0.0 | 7.43 Comm | 0.025108 | 0.025108 | 0.025108 | 0.0 | 1.38 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.34009 | 0.34009 | 0.34009 | 0.0 | 18.69 Other | | 0.03455 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1766 ave 1766 max 1766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20368 ave 20368 max 20368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20368 Ave neighs/atom = 5.092 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.007191416554, Press = 125.265716846347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.533 | 5.533 | 5.533 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 124.34881 124.34881 -13.059784 -13.059784 265.82624 265.82624 3561220.5 3561220.5 38.871038 38.871038 19000 131.00403 131.00403 -10.619964 -10.619964 273.98122 273.98122 4197365.9 4197365.9 34.571691 34.571691 Loop time of 1.48026 on 1 procs for 1000 steps with 4000 atoms Performance: 58.368 ns/day, 0.411 hours/ns, 675.558 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0319 | 1.0319 | 1.0319 | 0.0 | 69.71 Neigh | 0.090379 | 0.090379 | 0.090379 | 0.0 | 6.11 Comm | 0.021532 | 0.021532 | 0.021532 | 0.0 | 1.45 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31353 | 0.31353 | 0.31353 | 0.0 | 21.18 Other | | 0.02289 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17332 ave 17332 max 17332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17332 Ave neighs/atom = 4.333 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.987730887612, Press = 119.013626038497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.548 | 5.548 | 5.548 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 131.00403 131.00403 -10.619964 -10.619964 273.98122 273.98122 4197365.9 4197365.9 34.571691 34.571691 20000 130.64966 130.64966 -9.4944279 -9.4944279 271.11823 271.11823 4947331.2 4947331.2 29.240195 29.240195 Loop time of 1.38464 on 1 procs for 1000 steps with 4000 atoms Performance: 62.399 ns/day, 0.385 hours/ns, 722.207 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98171 | 0.98171 | 0.98171 | 0.0 | 70.90 Neigh | 0.065112 | 0.065112 | 0.065112 | 0.0 | 4.70 Comm | 0.021187 | 0.021187 | 0.021187 | 0.0 | 1.53 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.2974 | 0.2974 | 0.2974 | 0.0 | 21.48 Other | | 0.01918 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1521 ave 1521 max 1521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 3.64 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.991761822513, Press = 113.22824765967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.581 | 5.581 | 5.581 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 130.64966 130.64966 -9.4944279 -9.4944279 271.11823 271.11823 4947331.2 4947331.2 29.240195 29.240195 21000 131.98583 131.98583 -8.0511149 -8.0511149 270.91096 270.91096 5832131.3 5832131.3 25.066638 25.066638 Loop time of 1.34077 on 1 procs for 1000 steps with 4000 atoms Performance: 64.441 ns/day, 0.372 hours/ns, 745.841 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9441 | 0.9441 | 0.9441 | 0.0 | 70.41 Neigh | 0.075998 | 0.075998 | 0.075998 | 0.0 | 5.67 Comm | 0.020315 | 0.020315 | 0.020315 | 0.0 | 1.52 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.28101 | 0.28101 | 0.28101 | 0.0 | 20.96 Other | | 0.0193 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1447 ave 1447 max 1447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12498 ave 12498 max 12498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12498 Ave neighs/atom = 3.1245 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.008492102858, Press = 107.877738186798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.617 | 5.617 | 5.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 131.98583 131.98583 -8.0511149 -8.0511149 270.91096 270.91096 5832131.3 5832131.3 25.066638 25.066638 22000 137.29581 137.29581 -7.1338377 -7.1338377 279.40895 279.40895 6873006.5 6873006.5 21.554568 21.554568 Loop time of 1.22655 on 1 procs for 1000 steps with 4000 atoms Performance: 70.442 ns/day, 0.341 hours/ns, 815.298 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8103 | 0.8103 | 0.8103 | 0.0 | 66.06 Neigh | 0.079064 | 0.079064 | 0.079064 | 0.0 | 6.45 Comm | 0.019516 | 0.019516 | 0.019516 | 0.0 | 1.59 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.29817 | 0.29817 | 0.29817 | 0.0 | 24.31 Other | | 0.01944 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1338 ave 1338 max 1338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10802 ave 10802 max 10802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10802 Ave neighs/atom = 2.7005 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.990687405072, Press = 102.91663594558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.658 | 5.658 | 5.658 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 137.29581 137.29581 -7.1338377 -7.1338377 279.40895 279.40895 6873006.5 6873006.5 21.554568 21.554568 23000 137.2315 137.2315 -5.8734493 -5.8734493 276.84622 276.84622 8104113.9 8104113.9 18.413858 18.413858 Loop time of 1.42733 on 1 procs for 1000 steps with 4000 atoms Performance: 60.532 ns/day, 0.396 hours/ns, 700.607 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91268 | 0.91268 | 0.91268 | 0.0 | 63.94 Neigh | 0.092689 | 0.092689 | 0.092689 | 0.0 | 6.49 Comm | 0.044781 | 0.044781 | 0.044781 | 0.0 | 3.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35822 | 0.35822 | 0.35822 | 0.0 | 25.10 Other | | 0.01894 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9072 ave 9072 max 9072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9072 Ave neighs/atom = 2.268 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.044070545147, Press = 98.3227776113604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.702 | 5.702 | 5.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 137.2315 137.2315 -5.8734493 -5.8734493 276.84622 276.84622 8104113.9 8104113.9 18.413858 18.413858 24000 131.0748 131.0748 -5.0482233 -5.0482233 263.33922 263.33922 9542596.7 9542596.7 14.715109 14.715109 Loop time of 1.02847 on 1 procs for 1000 steps with 4000 atoms Performance: 84.008 ns/day, 0.286 hours/ns, 972.319 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65784 | 0.65784 | 0.65784 | 0.0 | 63.96 Neigh | 0.076291 | 0.076291 | 0.076291 | 0.0 | 7.42 Comm | 0.021608 | 0.021608 | 0.021608 | 0.0 | 2.10 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.254 | 0.254 | 0.254 | 0.0 | 24.70 Other | | 0.01867 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1219 ave 1219 max 1219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7678 ave 7678 max 7678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7678 Ave neighs/atom = 1.9195 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.985197603284, Press = 94.0459264494273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.751 | 5.751 | 5.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 131.0748 131.0748 -5.0482233 -5.0482233 263.33922 263.33922 9542596.7 9542596.7 14.715109 14.715109 25000 134.47195 134.47195 -4.2838663 -4.2838663 268.43254 268.43254 11241181 11241181 13.103319 13.103319 Loop time of 1.09471 on 1 procs for 1000 steps with 4000 atoms Performance: 78.925 ns/day, 0.304 hours/ns, 913.483 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68111 | 0.68111 | 0.68111 | 0.0 | 62.22 Neigh | 0.085786 | 0.085786 | 0.085786 | 0.0 | 7.84 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 1.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28372 | 0.28372 | 0.28372 | 0.0 | 25.92 Other | | 0.0283 | | | 2.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1129 ave 1129 max 1129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6374 ave 6374 max 6374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6374 Ave neighs/atom = 1.5935 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.93684886496, Press = 90.0786164599564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.831 | 5.831 | 5.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 134.47195 134.47195 -4.2838663 -4.2838663 268.43254 268.43254 11241181 11241181 13.103319 13.103319 26000 138.16725 138.16725 -3.8511189 -3.8511189 274.74416 274.74416 13237265 13237265 11.15924 11.15924 Loop time of 0.963053 on 1 procs for 1000 steps with 4000 atoms Performance: 89.715 ns/day, 0.268 hours/ns, 1038.364 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57174 | 0.57174 | 0.57174 | 0.0 | 59.37 Neigh | 0.065399 | 0.065399 | 0.065399 | 0.0 | 6.79 Comm | 0.01742 | 0.01742 | 0.01742 | 0.0 | 1.81 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.28867 | 0.28867 | 0.28867 | 0.0 | 29.97 Other | | 0.01976 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5468 Ave neighs/atom = 1.367 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.978061055324, Press = 86.385298029155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 138.16725 138.16725 -3.8511189 -3.8511189 274.74416 274.74416 13237265 13237265 11.15924 11.15924 27000 140.03959 140.03959 -3.1416918 -3.1416918 276.99391 276.99391 15592405 15592405 9.7726799 9.7726799 Loop time of 1.25239 on 1 procs for 1000 steps with 4000 atoms Performance: 68.988 ns/day, 0.348 hours/ns, 798.470 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76739 | 0.76739 | 0.76739 | 0.0 | 61.27 Neigh | 0.11331 | 0.11331 | 0.11331 | 0.0 | 9.05 Comm | 0.015981 | 0.015981 | 0.015981 | 0.0 | 1.28 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.32377 | 0.32377 | 0.32377 | 0.0 | 25.85 Other | | 0.03186 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1018 ave 1018 max 1018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4632 ave 4632 max 4632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4632 Ave neighs/atom = 1.158 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.970220751201, Press = 82.9471892612331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.989 | 5.989 | 5.989 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 140.03959 140.03959 -3.1416918 -3.1416918 276.99391 276.99391 15592405 15592405 9.7726799 9.7726799 28000 137.62056 137.62056 -2.9960302 -2.9960302 272.03232 272.03232 18349875 18349875 8.0534628 8.0534628 Loop time of 1.08257 on 1 procs for 1000 steps with 4000 atoms Performance: 79.810 ns/day, 0.301 hours/ns, 923.729 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63634 | 0.63634 | 0.63634 | 0.0 | 58.78 Neigh | 0.10025 | 0.10025 | 0.10025 | 0.0 | 9.26 Comm | 0.015549 | 0.015549 | 0.015549 | 0.0 | 1.44 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30751 | 0.30751 | 0.30751 | 0.0 | 28.41 Other | | 0.02287 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3934 ave 3934 max 3934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3934 Ave neighs/atom = 0.9835 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.971847434054, Press = 79.7366855676412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.061 | 6.061 | 6.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 137.62056 137.62056 -2.9960302 -2.9960302 272.03232 272.03232 18349875 18349875 8.0534628 8.0534628 29000 139.01869 139.01869 -2.1952552 -2.1952552 273.18795 273.18795 21589773 21589773 7.0118663 7.0118663 Loop time of 0.998445 on 1 procs for 1000 steps with 4000 atoms Performance: 86.535 ns/day, 0.277 hours/ns, 1001.557 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61215 | 0.61215 | 0.61215 | 0.0 | 61.31 Neigh | 0.076085 | 0.076085 | 0.076085 | 0.0 | 7.62 Comm | 0.015023 | 0.015023 | 0.015023 | 0.0 | 1.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2552 | 0.2552 | 0.2552 | 0.0 | 25.56 Other | | 0.03996 | | | 4.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 958 ave 958 max 958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3400 Ave neighs/atom = 0.85 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.965363336141, Press = 76.7393504263178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.179 | 6.179 | 6.179 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 139.01869 139.01869 -2.1952552 -2.1952552 273.18795 273.18795 21589773 21589773 7.0118663 7.0118663 30000 138.16944 138.16944 -2.0651171 -2.0651171 271.29326 271.29326 25412450 25412450 5.8216523 5.8216523 Loop time of 0.866307 on 1 procs for 1000 steps with 4000 atoms Performance: 99.734 ns/day, 0.241 hours/ns, 1154.325 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50586 | 0.50586 | 0.50586 | 0.0 | 58.39 Neigh | 0.063733 | 0.063733 | 0.063733 | 0.0 | 7.36 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 1.64 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.26475 | 0.26475 | 0.26475 | 0.0 | 30.56 Other | | 0.01768 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 887 ave 887 max 887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2936 ave 2936 max 2936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2936 Ave neighs/atom = 0.734 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.992065093284, Press = 73.937225544279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.308 | 6.308 | 6.308 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 138.16944 138.16944 -2.0651171 -2.0651171 271.29326 271.29326 25412450 25412450 5.8216523 5.8216523 31000 138.67524 138.67524 -1.6021759 -1.6021759 271.37617 271.37617 29849730 29849730 5.0049441 5.0049441 Loop time of 0.887207 on 1 procs for 1000 steps with 4000 atoms Performance: 97.384 ns/day, 0.246 hours/ns, 1127.133 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42287 | 0.42287 | 0.42287 | 0.0 | 47.66 Neigh | 0.10612 | 0.10612 | 0.10612 | 0.0 | 11.96 Comm | 0.012662 | 0.012662 | 0.012662 | 0.0 | 1.43 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.31651 | 0.31651 | 0.31651 | 0.0 | 35.68 Other | | 0.02899 | | | 3.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2458 ave 2458 max 2458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2458 Ave neighs/atom = 0.6145 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.922837251682, Press = 71.3108371726391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.502 | 6.502 | 6.502 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 138.67524 138.67524 -1.6021759 -1.6021759 271.37617 271.37617 29849730 29849730 5.0049441 5.0049441 32000 140.02984 140.02984 -1.3005418 -1.3005418 273.41321 273.41321 35077475 35077475 4.3060225 4.3060225 Loop time of 1.02049 on 1 procs for 1000 steps with 4000 atoms Performance: 84.665 ns/day, 0.283 hours/ns, 979.918 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49545 | 0.49545 | 0.49545 | 0.0 | 48.55 Neigh | 0.11566 | 0.11566 | 0.11566 | 0.0 | 11.33 Comm | 0.025768 | 0.025768 | 0.025768 | 0.0 | 2.53 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.33327 | 0.33327 | 0.33327 | 0.0 | 32.66 Other | | 0.0503 | | | 4.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2114 ave 2114 max 2114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2114 Ave neighs/atom = 0.5285 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.901664314516, Press = 68.8495749186554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.663 | 6.663 | 6.663 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 140.02984 140.02984 -1.3005418 -1.3005418 273.41321 273.41321 35077475 35077475 4.3060225 4.3060225 33000 139.62288 139.62288 -1.2093498 -1.2093498 272.44951 272.44951 41232350 41232350 3.6262597 3.6262597 Loop time of 1.04538 on 1 procs for 1000 steps with 4000 atoms Performance: 82.649 ns/day, 0.290 hours/ns, 956.588 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42161 | 0.42161 | 0.42161 | 0.0 | 40.33 Neigh | 0.13542 | 0.13542 | 0.13542 | 0.0 | 12.95 Comm | 0.01256 | 0.01256 | 0.01256 | 0.0 | 1.20 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.42835 | 0.42835 | 0.42835 | 0.0 | 40.97 Other | | 0.0474 | | | 4.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 735 ave 735 max 735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1798 ave 1798 max 1798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1798 Ave neighs/atom = 0.4495 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.912036729763, Press = 66.5399109283266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.9 | 6.9 | 6.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 139.62288 139.62288 -1.2093498 -1.2093498 272.44951 272.44951 41232350 41232350 3.6262597 3.6262597 34000 141.4929 141.4929 -1.1126581 -1.1126581 275.88012 275.88012 48423862 48423862 3.1129248 3.1129248 Loop time of 0.724876 on 1 procs for 1000 steps with 4000 atoms Performance: 119.193 ns/day, 0.201 hours/ns, 1379.546 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34459 | 0.34459 | 0.34459 | 0.0 | 47.54 Neigh | 0.072619 | 0.072619 | 0.072619 | 0.0 | 10.02 Comm | 0.011197 | 0.011197 | 0.011197 | 0.0 | 1.54 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.26863 | 0.26863 | 0.26863 | 0.0 | 37.06 Other | | 0.0278 | | | 3.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 669 ave 669 max 669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1524 Ave neighs/atom = 0.381 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.893860334405, Press = 64.3683160185352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.096 | 7.096 | 7.096 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 141.4929 141.4929 -1.1126581 -1.1126581 275.88012 275.88012 48423862 48423862 3.1129248 3.1129248 35000 141.14302 141.14302 -0.87215088 -0.87215088 274.73798 274.73798 56871796 56871796 2.6425556 2.6425556 Loop time of 0.948904 on 1 procs for 1000 steps with 4000 atoms Performance: 91.052 ns/day, 0.264 hours/ns, 1053.847 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4993 | 0.4993 | 0.4993 | 0.0 | 52.62 Neigh | 0.10748 | 0.10748 | 0.10748 | 0.0 | 11.33 Comm | 0.012494 | 0.012494 | 0.012494 | 0.0 | 1.32 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31223 | 0.31223 | 0.31223 | 0.0 | 32.90 Other | | 0.01736 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 626 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1366 Ave neighs/atom = 0.3415 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.908265787444, Press = 62.3248791705435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.382 | 7.382 | 7.382 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 141.14302 141.14302 -0.87215088 -0.87215088 274.73798 274.73798 56871796 56871796 2.6425556 2.6425556 36000 141.94737 141.94737 -0.87614142 -0.87614142 276.30177 276.30177 66782393 66782393 2.2754179 2.2754179 Loop time of 0.700362 on 1 procs for 1000 steps with 4000 atoms Performance: 123.365 ns/day, 0.195 hours/ns, 1427.833 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31334 | 0.31334 | 0.31334 | 0.0 | 44.74 Neigh | 0.10212 | 0.10212 | 0.10212 | 0.0 | 14.58 Comm | 0.011943 | 0.011943 | 0.011943 | 0.0 | 1.71 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.25626 | 0.25626 | 0.25626 | 0.0 | 36.59 Other | | 0.01666 | | | 2.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 583 ave 583 max 583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1080 ave 1080 max 1080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080 Ave neighs/atom = 0.27 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.912489843154, Press = 60.3994411207885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.697 | 7.697 | 7.697 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 141.94737 141.94737 -0.87614142 -0.87614142 276.30177 276.30177 66782393 66782393 2.2754179 2.2754179 37000 139.05952 139.05952 -0.5933288 -0.5933288 270.16791 270.16791 78400882 78400882 1.8986905 1.8986905 Loop time of 0.648151 on 1 procs for 1000 steps with 4000 atoms Performance: 133.302 ns/day, 0.180 hours/ns, 1542.851 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28435 | 0.28435 | 0.28435 | 0.0 | 43.87 Neigh | 0.10281 | 0.10281 | 0.10281 | 0.0 | 15.86 Comm | 0.011016 | 0.011016 | 0.011016 | 0.0 | 1.70 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.23426 | 0.23426 | 0.23426 | 0.0 | 36.14 Other | | 0.01568 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 556 ave 556 max 556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1012 ave 1012 max 1012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012 Ave neighs/atom = 0.253 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.92081157696, Press = 58.582660974788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.229 | 8.229 | 8.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 139.05952 139.05952 -0.5933288 -0.5933288 270.16791 270.16791 78400882 78400882 1.8986905 1.8986905 38000 140.544 140.544 -0.53411998 -0.53411998 272.92519 272.92519 91991714 91991714 1.6393506 1.6393506 Loop time of 0.665543 on 1 procs for 1000 steps with 4000 atoms Performance: 129.819 ns/day, 0.185 hours/ns, 1502.532 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28727 | 0.28727 | 0.28727 | 0.0 | 43.16 Neigh | 0.11244 | 0.11244 | 0.11244 | 0.0 | 16.89 Comm | 0.011121 | 0.011121 | 0.011121 | 0.0 | 1.67 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.23877 | 0.23877 | 0.23877 | 0.0 | 35.88 Other | | 0.0159 | | | 2.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 521 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 822 ave 822 max 822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 822 Ave neighs/atom = 0.2055 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.929348297733, Press = 56.8663234037852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.523 | 8.523 | 8.523 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 140.544 140.544 -0.53411998 -0.53411998 272.92519 272.92519 91991714 91991714 1.6393506 1.6393506 39000 142.7197 142.7197 -0.52318508 -0.52318508 277.11308 277.11308 1.0794832e+08 1.0794832e+08 1.4083038 1.4083038 Loop time of 0.728089 on 1 procs for 1000 steps with 4000 atoms Performance: 118.667 ns/day, 0.202 hours/ns, 1373.458 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30329 | 0.30329 | 0.30329 | 0.0 | 41.66 Neigh | 0.13809 | 0.13809 | 0.13809 | 0.0 | 18.97 Comm | 0.01212 | 0.01212 | 0.01212 | 0.0 | 1.66 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.25692 | 0.25692 | 0.25692 | 0.0 | 35.29 Other | | 0.01762 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 494 ave 494 max 494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 0.16 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.94562367422, Press = 55.2431426778124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.285 | 9.285 | 9.285 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 142.7197 142.7197 -0.52318508 -0.52318508 277.11308 277.11308 1.0794832e+08 1.0794832e+08 1.4083038 1.4083038 40000 134.92455 134.92455 -0.3869831 -0.3869831 261.76934 261.76934 1.2657692e+08 1.2657692e+08 1.1387127 1.1387127 Loop time of 0.695916 on 1 procs for 1000 steps with 4000 atoms Performance: 124.153 ns/day, 0.193 hours/ns, 1436.955 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27934 | 0.27934 | 0.27934 | 0.0 | 40.14 Neigh | 0.14168 | 0.14168 | 0.14168 | 0.0 | 20.36 Comm | 0.011242 | 0.011242 | 0.011242 | 0.0 | 1.62 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.24682 | 0.24682 | 0.24682 | 0.0 | 35.47 Other | | 0.01678 | | | 2.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 468 ave 468 max 468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524 Ave neighs/atom = 0.131 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.934023760489, Press = 53.705873739699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.646 | 9.646 | 9.646 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 134.92455 134.92455 -0.3869831 -0.3869831 261.76934 261.76934 1.2657692e+08 1.2657692e+08 1.1387127 1.1387127 41000 137.45902 137.45902 -0.32222186 -0.32222186 266.54715 266.54715 1.4831014e+08 1.4831014e+08 0.99108143 0.99108143 Loop time of 0.684838 on 1 procs for 1000 steps with 4000 atoms Performance: 126.161 ns/day, 0.190 hours/ns, 1460.200 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26051 | 0.26051 | 0.26051 | 0.0 | 38.04 Neigh | 0.1608 | 0.1608 | 0.1608 | 0.0 | 23.48 Comm | 0.010355 | 0.010355 | 0.010355 | 0.0 | 1.51 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.23783 | 0.23783 | 0.23783 | 0.0 | 34.73 Other | | 0.01529 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 440 ave 440 max 440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434 Ave neighs/atom = 0.1085 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 148310140.808846 A^3 has become larger than 144997991.28488 A^3. Aborting calculation. Total wall time: 0:02:03