# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.956557989120483*${_u_distance} variable latticeconst_converted equal 4.956557989120483*1 lattice fcc ${latticeconst_converted} lattice fcc 4.95655798912048 Lattice spacing in x,y,z = 4.95656 4.95656 4.95656 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (49.5656 49.5656 49.5656) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00113392 secs variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 kim_interactions Pb #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Pb__MO_534638645497_004 pair_coeff * * Pb #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 207.2 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 121770.075324551 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 121770.075324551/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 121770.075324551/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 121770.075324551/(1*1*${_u_distance}) variable V0_metal equal 121770.075324551/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 121770.075324551*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 121770.075324551 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.2073 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7522.0301 -7522.0301 -7673.5626 -7673.5626 293.15 293.15 121770.08 121770.08 1329.1716 1329.1716 1000 -7350.8293 -7350.8293 -7502.5232 -7502.5232 293.46216 293.46216 123781.69 123781.69 296.80639 296.80639 Loop time of 19.4152 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.393 hours/ns, 51.506 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.931 | 18.931 | 18.931 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14832 | 0.14832 | 0.14832 | 0.0 | 0.76 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.29541 | 0.29541 | 0.29541 | 0.0 | 1.52 Other | | 0.0402 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7350.8293 -7350.8293 -7502.5232 -7502.5232 293.46216 293.46216 123781.69 123781.69 296.80639 296.80639 2000 -7376.9324 -7376.9324 -7523.277 -7523.277 283.11352 283.11352 123795.74 123795.74 -540.94865 -540.94865 Loop time of 20.5107 on 1 procs for 1000 steps with 4000 atoms Performance: 4.212 ns/day, 5.697 hours/ns, 48.755 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.007 | 20.007 | 20.007 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13531 | 0.13531 | 0.13531 | 0.0 | 0.66 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.3286 | 0.3286 | 0.3286 | 0.0 | 1.60 Other | | 0.04012 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559692 ave 559692 max 559692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559692 Ave neighs/atom = 139.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7376.9324 -7376.9324 -7523.277 -7523.277 283.11352 283.11352 123795.74 123795.74 -540.94865 -540.94865 3000 -7366.0844 -7366.0844 -7512.5797 -7512.5797 283.40509 283.40509 123675.47 123675.47 258.77547 258.77547 Loop time of 19.5302 on 1 procs for 1000 steps with 4000 atoms Performance: 4.424 ns/day, 5.425 hours/ns, 51.203 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.084 | 19.084 | 19.084 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11254 | 0.11254 | 0.11254 | 0.0 | 0.58 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.27922 | 0.27922 | 0.27922 | 0.0 | 1.43 Other | | 0.05402 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559474 ave 559474 max 559474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559474 Ave neighs/atom = 139.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7366.0844 -7366.0844 -7512.5797 -7512.5797 283.40509 283.40509 123675.47 123675.47 258.77547 258.77547 4000 -7362.6107 -7362.6107 -7519.8679 -7519.8679 304.22468 304.22468 123630.58 123630.58 239.36025 239.36025 Loop time of 23.7489 on 1 procs for 1000 steps with 4000 atoms Performance: 3.638 ns/day, 6.597 hours/ns, 42.107 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.238 | 23.238 | 23.238 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11198 | 0.11198 | 0.11198 | 0.0 | 0.47 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.35847 | 0.35847 | 0.35847 | 0.0 | 1.51 Other | | 0.03992 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559660 ave 559660 max 559660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559660 Ave neighs/atom = 139.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7362.6107 -7362.6107 -7519.8679 -7519.8679 304.22468 304.22468 123630.58 123630.58 239.36025 239.36025 5000 -7363.5605 -7363.5605 -7517.6223 -7517.6223 298.04303 298.04303 123678.85 123678.85 134.5313 134.5313 Loop time of 19.2804 on 1 procs for 1000 steps with 4000 atoms Performance: 4.481 ns/day, 5.356 hours/ns, 51.866 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.912 | 18.912 | 18.912 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098851 | 0.098851 | 0.098851 | 0.0 | 0.51 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.24215 | 0.24215 | 0.24215 | 0.0 | 1.26 Other | | 0.02705 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559568 ave 559568 max 559568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559568 Ave neighs/atom = 139.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 299.273819791946, Press = -102.098491995759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7363.5605 -7363.5605 -7517.6223 -7517.6223 298.04303 298.04303 123678.85 123678.85 134.5313 134.5313 6000 -7370.6677 -7370.6677 -7521.1008 -7521.1008 291.02309 291.02309 123738.64 123738.64 -221.07059 -221.07059 Loop time of 19.6013 on 1 procs for 1000 steps with 4000 atoms Performance: 4.408 ns/day, 5.445 hours/ns, 51.017 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.181 | 19.181 | 19.181 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099086 | 0.099086 | 0.099086 | 0.0 | 0.51 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26551 | 0.26551 | 0.26551 | 0.0 | 1.35 Other | | 0.05537 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559698 ave 559698 max 559698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559698 Ave neighs/atom = 139.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.804776154675, Press = -11.439577396157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7370.6677 -7370.6677 -7521.1008 -7521.1008 291.02309 291.02309 123738.64 123738.64 -221.07059 -221.07059 7000 -7365.9625 -7365.9625 -7520.0231 -7520.0231 298.0407 298.0407 123729.11 123729.11 -107.93361 -107.93361 Loop time of 19.9894 on 1 procs for 1000 steps with 4000 atoms Performance: 4.322 ns/day, 5.553 hours/ns, 50.027 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.526 | 19.526 | 19.526 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12532 | 0.12532 | 0.12532 | 0.0 | 0.63 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29776 | 0.29776 | 0.29776 | 0.0 | 1.49 Other | | 0.04039 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559578 ave 559578 max 559578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559578 Ave neighs/atom = 139.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.806506289381, Press = -4.30438191821993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7365.9625 -7365.9625 -7520.0231 -7520.0231 298.0407 298.0407 123729.11 123729.11 -107.93361 -107.93361 8000 -7365.1767 -7365.1767 -7514.5487 -7514.5487 288.97027 288.97027 123843.54 123843.54 -368.3158 -368.3158 Loop time of 19.0075 on 1 procs for 1000 steps with 4000 atoms Performance: 4.546 ns/day, 5.280 hours/ns, 52.611 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.561 | 18.561 | 18.561 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1223 | 0.1223 | 0.1223 | 0.0 | 0.64 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28444 | 0.28444 | 0.28444 | 0.0 | 1.50 Other | | 0.03945 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559546 ave 559546 max 559546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559546 Ave neighs/atom = 139.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.526303772819, Press = 2.83379989158407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7365.1767 -7365.1767 -7514.5487 -7514.5487 288.97027 288.97027 123843.54 123843.54 -368.3158 -368.3158 9000 -7365.2933 -7365.2933 -7516.4172 -7516.4172 292.35944 292.35944 123571.65 123571.65 501.74482 501.74482 Loop time of 19.5671 on 1 procs for 1000 steps with 4000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.106 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.13 | 19.13 | 19.13 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091661 | 0.091661 | 0.091661 | 0.0 | 0.47 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.30422 | 0.30422 | 0.30422 | 0.0 | 1.55 Other | | 0.04119 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559528 ave 559528 max 559528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559528 Ave neighs/atom = 139.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.361064241025, Press = 1.84013220399783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7365.2933 -7365.2933 -7516.4172 -7516.4172 292.35944 292.35944 123571.65 123571.65 501.74482 501.74482 10000 -7362.105 -7362.105 -7516.4242 -7516.4242 298.54107 298.54107 123488.78 123488.78 808.64778 808.64778 Loop time of 19.4986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.431 ns/day, 5.416 hours/ns, 51.286 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.11 | 19.11 | 19.11 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093411 | 0.093411 | 0.093411 | 0.0 | 0.48 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.26783 | 0.26783 | 0.26783 | 0.0 | 1.37 Other | | 0.02744 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158 ave 8158 max 8158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559748 ave 559748 max 559748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559748 Ave neighs/atom = 139.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.027214612075, Press = -2.26421415073001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7362.105 -7362.105 -7516.4242 -7516.4242 298.54107 298.54107 123488.78 123488.78 808.64778 808.64778 11000 -7366.6455 -7366.6455 -7518.5678 -7518.5678 293.90393 293.90393 123654.7 123654.7 157.7666 157.7666 Loop time of 19.6393 on 1 procs for 1000 steps with 4000 atoms Performance: 4.399 ns/day, 5.455 hours/ns, 50.918 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.172 | 19.172 | 19.172 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 0.58 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32614 | 0.32614 | 0.32614 | 0.0 | 1.66 Other | | 0.02798 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559776 ave 559776 max 559776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559776 Ave neighs/atom = 139.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205869865632, Press = -2.01228920100615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7366.6455 -7366.6455 -7518.5678 -7518.5678 293.90393 293.90393 123654.7 123654.7 157.7666 157.7666 12000 -7361.8387 -7361.8387 -7514.9608 -7514.9608 296.22507 296.22507 123808.62 123808.62 -223.86024 -223.86024 Loop time of 21.638 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.011 hours/ns, 46.215 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.157 | 21.157 | 21.157 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10385 | 0.10385 | 0.10385 | 0.0 | 0.48 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.34921 | 0.34921 | 0.34921 | 0.0 | 1.61 Other | | 0.02743 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559612 ave 559612 max 559612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559612 Ave neighs/atom = 139.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.375731927799, Press = -1.96432811583638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7361.8387 -7361.8387 -7514.9608 -7514.9608 296.22507 296.22507 123808.62 123808.62 -223.86024 -223.86024 13000 -7365.9165 -7365.9165 -7515.6997 -7515.6997 289.76572 289.76572 123748.52 123748.52 -68.359507 -68.359507 Loop time of 26.5143 on 1 procs for 1000 steps with 4000 atoms Performance: 3.259 ns/day, 7.365 hours/ns, 37.715 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.886 | 25.886 | 25.886 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16852 | 0.16852 | 0.16852 | 0.0 | 0.64 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.39564 | 0.39564 | 0.39564 | 0.0 | 1.49 Other | | 0.06365 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559566 ave 559566 max 559566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559566 Ave neighs/atom = 139.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.573662491489, Press = -0.907940704032736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7365.9165 -7365.9165 -7515.6997 -7515.6997 289.76572 289.76572 123748.52 123748.52 -68.359507 -68.359507 14000 -7363.1231 -7363.1231 -7513.1584 -7513.1584 290.25343 290.25343 123816.27 123816.27 -200.01735 -200.01735 Loop time of 18.8823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.960 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.491 | 18.491 | 18.491 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073801 | 0.073801 | 0.073801 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29042 | 0.29042 | 0.29042 | 0.0 | 1.54 Other | | 0.02719 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559632 ave 559632 max 559632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559632 Ave neighs/atom = 139.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.698803321514, Press = -0.672795454827102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7363.1231 -7363.1231 -7513.1584 -7513.1584 290.25343 290.25343 123816.27 123816.27 -200.01735 -200.01735 15000 -7366.7963 -7366.7963 -7517.3127 -7517.3127 291.18414 291.18414 123850.22 123850.22 -469.38892 -469.38892 Loop time of 17.8326 on 1 procs for 1000 steps with 4000 atoms Performance: 4.845 ns/day, 4.953 hours/ns, 56.077 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.451 | 17.451 | 17.451 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078542 | 0.078542 | 0.078542 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27465 | 0.27465 | 0.27465 | 0.0 | 1.54 Other | | 0.0279 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559578 ave 559578 max 559578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559578 Ave neighs/atom = 139.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.668845908518, Press = 0.540489602531419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7366.7963 -7366.7963 -7517.3127 -7517.3127 291.18414 291.18414 123850.22 123850.22 -469.38892 -469.38892 16000 -7362.3186 -7362.3186 -7515.0544 -7515.0544 295.47768 295.47768 123744.98 123744.98 -17.365778 -17.365778 Loop time of 17.1952 on 1 procs for 1000 steps with 4000 atoms Performance: 5.025 ns/day, 4.776 hours/ns, 58.156 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.837 | 16.837 | 16.837 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072754 | 0.072754 | 0.072754 | 0.0 | 0.42 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25773 | 0.25773 | 0.25773 | 0.0 | 1.50 Other | | 0.02728 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559478 ave 559478 max 559478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559478 Ave neighs/atom = 139.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.772201973905, Press = 1.62658914678808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7362.3186 -7362.3186 -7515.0544 -7515.0544 295.47768 295.47768 123744.98 123744.98 -17.365778 -17.365778 17000 -7367.5054 -7367.5054 -7518.4586 -7518.4586 292.02912 292.02912 123577.83 123577.83 402.8554 402.8554 Loop time of 20.5741 on 1 procs for 1000 steps with 4000 atoms Performance: 4.199 ns/day, 5.715 hours/ns, 48.605 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.159 | 20.159 | 20.159 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074181 | 0.074181 | 0.074181 | 0.0 | 0.36 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.31331 | 0.31331 | 0.31331 | 0.0 | 1.52 Other | | 0.0277 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559454 ave 559454 max 559454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559454 Ave neighs/atom = 139.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.822068603535, Press = 0.120311565462309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7367.5054 -7367.5054 -7518.4586 -7518.4586 292.02912 292.02912 123577.83 123577.83 402.8554 402.8554 18000 -7363.4904 -7363.4904 -7516.2276 -7516.2276 295.48051 295.48051 123639.43 123639.43 302.24738 302.24738 Loop time of 21.9325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.939 ns/day, 6.092 hours/ns, 45.594 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.428 | 21.428 | 21.428 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10935 | 0.10935 | 0.10935 | 0.0 | 0.50 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35538 | 0.35538 | 0.35538 | 0.0 | 1.62 Other | | 0.04011 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559604 ave 559604 max 559604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559604 Ave neighs/atom = 139.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.823198027187, Press = -0.47514520397894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7363.4904 -7363.4904 -7516.2276 -7516.2276 295.48051 295.48051 123639.43 123639.43 302.24738 302.24738 19000 -7369.4258 -7369.4258 -7521.7677 -7521.7677 294.7158 294.7158 123581.63 123581.63 285.20294 285.20294 Loop time of 19.6883 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.469 hours/ns, 50.792 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.314 | 19.314 | 19.314 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072477 | 0.072477 | 0.072477 | 0.0 | 0.37 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.27414 | 0.27414 | 0.27414 | 0.0 | 1.39 Other | | 0.02718 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559682 ave 559682 max 559682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559682 Ave neighs/atom = 139.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.73524437082, Press = -0.976230130647774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7369.4258 -7369.4258 -7521.7677 -7521.7677 294.7158 294.7158 123581.63 123581.63 285.20294 285.20294 20000 -7365.1146 -7365.1146 -7516.1997 -7516.1997 292.28427 292.28427 123780.03 123780.03 -190.83164 -190.83164 Loop time of 20.5675 on 1 procs for 1000 steps with 4000 atoms Performance: 4.201 ns/day, 5.713 hours/ns, 48.620 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.12 | 20.12 | 20.12 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086345 | 0.086345 | 0.086345 | 0.0 | 0.42 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.33376 | 0.33376 | 0.33376 | 0.0 | 1.62 Other | | 0.02742 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559652 ave 559652 max 559652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559652 Ave neighs/atom = 139.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.620780085478, Press = -0.808113923223205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7365.1146 -7365.1146 -7516.1997 -7516.1997 292.28427 292.28427 123780.03 123780.03 -190.83164 -190.83164 21000 -7367.3152 -7367.3152 -7515.6663 -7515.6663 286.99534 286.99534 123810.67 123810.67 -297.27374 -297.27374 Loop time of 16.6007 on 1 procs for 1000 steps with 4000 atoms Performance: 5.205 ns/day, 4.611 hours/ns, 60.239 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.241 | 16.241 | 16.241 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072445 | 0.072445 | 0.072445 | 0.0 | 0.44 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.24683 | 0.24683 | 0.24683 | 0.0 | 1.49 Other | | 0.04012 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559496 ave 559496 max 559496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559496 Ave neighs/atom = 139.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.641447877736, Press = -0.64163760276819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7367.3152 -7367.3152 -7515.6663 -7515.6663 286.99534 286.99534 123810.67 123810.67 -297.27374 -297.27374 22000 -7367.8955 -7367.8955 -7517.7555 -7517.7555 289.9143 289.9143 123583.21 123583.21 404.84852 404.84852 Loop time of 17.2729 on 1 procs for 1000 steps with 4000 atoms Performance: 5.002 ns/day, 4.798 hours/ns, 57.894 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.871 | 16.871 | 16.871 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098778 | 0.098778 | 0.098778 | 0.0 | 0.57 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.27608 | 0.27608 | 0.27608 | 0.0 | 1.60 Other | | 0.02746 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559494 ave 559494 max 559494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559494 Ave neighs/atom = 139.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.615825846898, Press = -0.0489838541228217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7367.8955 -7367.8955 -7517.7555 -7517.7555 289.9143 289.9143 123583.21 123583.21 404.84852 404.84852 23000 -7369.8179 -7369.8179 -7521.0086 -7521.0086 292.48874 292.48874 123610.82 123610.82 208.95078 208.95078 Loop time of 18.2992 on 1 procs for 1000 steps with 4000 atoms Performance: 4.722 ns/day, 5.083 hours/ns, 54.647 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.903 | 17.903 | 17.903 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086995 | 0.086995 | 0.086995 | 0.0 | 0.48 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.26877 | 0.26877 | 0.26877 | 0.0 | 1.47 Other | | 0.04048 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559614 ave 559614 max 559614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559614 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.605598777411, Press = -0.979802611138594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7369.8179 -7369.8179 -7521.0086 -7521.0086 292.48874 292.48874 123610.82 123610.82 208.95078 208.95078 24000 -7366.2894 -7366.2894 -7518.0754 -7518.0754 293.64032 293.64032 123799.18 123799.18 -317.9707 -317.9707 Loop time of 20.2075 on 1 procs for 1000 steps with 4000 atoms Performance: 4.276 ns/day, 5.613 hours/ns, 49.487 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.719 | 19.719 | 19.719 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10131 | 0.10131 | 0.10131 | 0.0 | 0.50 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.34728 | 0.34728 | 0.34728 | 0.0 | 1.72 Other | | 0.0399 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559552 ave 559552 max 559552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559552 Ave neighs/atom = 139.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.574750567089, Press = -1.52476838901345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7366.2894 -7366.2894 -7518.0754 -7518.0754 293.64032 293.64032 123799.18 123799.18 -317.9707 -317.9707 25000 -7366.8062 -7366.8062 -7519.2861 -7519.2861 294.98283 294.98283 123912.29 123912.29 -719.38811 -719.38811 Loop time of 16.8498 on 1 procs for 1000 steps with 4000 atoms Performance: 5.128 ns/day, 4.680 hours/ns, 59.348 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.505 | 16.505 | 16.505 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072039 | 0.072039 | 0.072039 | 0.0 | 0.43 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24597 | 0.24597 | 0.24597 | 0.0 | 1.46 Other | | 0.02682 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559578 ave 559578 max 559578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559578 Ave neighs/atom = 139.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.606469354568, Press = -0.665271312494208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7366.8062 -7366.8062 -7519.2861 -7519.2861 294.98283 294.98283 123912.29 123912.29 -719.38811 -719.38811 26000 -7364.9212 -7364.9212 -7515.7277 -7515.7277 291.74527 291.74527 123793.39 123793.39 -215.66329 -215.66329 Loop time of 16.9557 on 1 procs for 1000 steps with 4000 atoms Performance: 5.096 ns/day, 4.710 hours/ns, 58.977 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.598 | 16.598 | 16.598 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074737 | 0.074737 | 0.074737 | 0.0 | 0.44 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.25527 | 0.25527 | 0.25527 | 0.0 | 1.51 Other | | 0.02806 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559366 ave 559366 max 559366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559366 Ave neighs/atom = 139.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.548794197986, Press = 0.494852066644883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7364.9212 -7364.9212 -7515.7277 -7515.7277 291.74527 291.74527 123793.39 123793.39 -215.66329 -215.66329 27000 -7365.5223 -7365.5223 -7518.9873 -7518.9873 296.88834 296.88834 123644.36 123644.36 177.56368 177.56368 Loop time of 18.239 on 1 procs for 1000 steps with 4000 atoms Performance: 4.737 ns/day, 5.066 hours/ns, 54.827 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.869 | 17.869 | 17.869 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096977 | 0.096977 | 0.096977 | 0.0 | 0.53 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24649 | 0.24649 | 0.24649 | 0.0 | 1.35 Other | | 0.02696 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559504 ave 559504 max 559504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559504 Ave neighs/atom = 139.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.587400182444, Press = 0.437854603854694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7365.5223 -7365.5223 -7518.9873 -7518.9873 296.88834 296.88834 123644.36 123644.36 177.56368 177.56368 28000 -7363.3997 -7363.3997 -7516.1861 -7516.1861 295.57548 295.57548 123684.03 123684.03 145.08114 145.08114 Loop time of 16.6781 on 1 procs for 1000 steps with 4000 atoms Performance: 5.180 ns/day, 4.633 hours/ns, 59.959 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.313 | 16.313 | 16.313 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07287 | 0.07287 | 0.07287 | 0.0 | 0.44 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.26457 | 0.26457 | 0.26457 | 0.0 | 1.59 Other | | 0.02717 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559660 ave 559660 max 559660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559660 Ave neighs/atom = 139.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529486224001, Press = 0.106417047358701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7363.3997 -7363.3997 -7516.1861 -7516.1861 295.57548 295.57548 123684.03 123684.03 145.08114 145.08114 29000 -7364.1825 -7364.1825 -7517.8462 -7517.8462 297.273 297.273 123662.69 123662.69 169.78494 169.78494 Loop time of 17.3487 on 1 procs for 1000 steps with 4000 atoms Performance: 4.980 ns/day, 4.819 hours/ns, 57.641 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.988 | 16.988 | 16.988 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073957 | 0.073957 | 0.073957 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25282 | 0.25282 | 0.25282 | 0.0 | 1.46 Other | | 0.03396 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559494 ave 559494 max 559494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559494 Ave neighs/atom = 139.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.514246774098, Press = -0.3590954396546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7364.1825 -7364.1825 -7517.8462 -7517.8462 297.273 297.273 123662.69 123662.69 169.78494 169.78494 30000 -7372.799 -7372.799 -7520.7369 -7520.7369 286.19599 286.19599 123641.14 123641.14 79.607217 79.607217 Loop time of 18.7447 on 1 procs for 1000 steps with 4000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.349 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.374 | 18.374 | 18.374 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087346 | 0.087346 | 0.087346 | 0.0 | 0.47 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2541 | 0.2541 | 0.2541 | 0.0 | 1.36 Other | | 0.02911 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559592 ave 559592 max 559592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559592 Ave neighs/atom = 139.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483020822649, Press = -0.30028954325752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7372.799 -7372.799 -7520.7369 -7520.7369 286.19599 286.19599 123641.14 123641.14 79.607217 79.607217 31000 -7364.1461 -7364.1461 -7517.3746 -7517.3746 296.4308 296.4308 123626.37 123626.37 300.89031 300.89031 Loop time of 16.945 on 1 procs for 1000 steps with 4000 atoms Performance: 5.099 ns/day, 4.707 hours/ns, 59.014 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.587 | 16.587 | 16.587 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072631 | 0.072631 | 0.072631 | 0.0 | 0.43 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2578 | 0.2578 | 0.2578 | 0.0 | 1.52 Other | | 0.02726 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559616 ave 559616 max 559616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559616 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.429645707284, Press = -0.3411691937147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7364.1461 -7364.1461 -7517.3746 -7517.3746 296.4308 296.4308 123626.37 123626.37 300.89031 300.89031 32000 -7362.4456 -7362.4456 -7515.1775 -7515.1775 295.4703 295.4703 123736.59 123736.59 2.2040992 2.2040992 Loop time of 15.8901 on 1 procs for 1000 steps with 4000 atoms Performance: 5.437 ns/day, 4.414 hours/ns, 62.932 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.549 | 15.549 | 15.549 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071364 | 0.071364 | 0.071364 | 0.0 | 0.45 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.24297 | 0.24297 | 0.24297 | 0.0 | 1.53 Other | | 0.02638 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559524 ave 559524 max 559524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559524 Ave neighs/atom = 139.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.481006917498, Press = -0.506469272002231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7362.4456 -7362.4456 -7515.1775 -7515.1775 295.4703 295.4703 123736.59 123736.59 2.2040992 2.2040992 33000 -7368.1506 -7368.1506 -7519.046 -7519.046 291.91737 291.91737 123686.08 123686.08 17.657681 17.657681 Loop time of 16.6165 on 1 procs for 1000 steps with 4000 atoms Performance: 5.200 ns/day, 4.616 hours/ns, 60.181 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.284 | 16.284 | 16.284 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07196 | 0.07196 | 0.07196 | 0.0 | 0.43 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23389 | 0.23389 | 0.23389 | 0.0 | 1.41 Other | | 0.0267 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559606 ave 559606 max 559606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559606 Ave neighs/atom = 139.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.499777895977, Press = -0.0398051847223713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7368.1506 -7368.1506 -7519.046 -7519.046 291.91737 291.91737 123686.08 123686.08 17.657681 17.657681 34000 -7366.6736 -7366.6736 -7519.8737 -7519.8737 296.37593 296.37593 123546.69 123546.69 480.50914 480.50914 Loop time of 18.9958 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.643 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.657 | 18.657 | 18.657 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077065 | 0.077065 | 0.077065 | 0.0 | 0.41 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23446 | 0.23446 | 0.23446 | 0.0 | 1.23 Other | | 0.02712 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559522 ave 559522 max 559522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559522 Ave neighs/atom = 139.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.442553641654, Press = -0.458857135594064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7366.6736 -7366.6736 -7519.8737 -7519.8737 296.37593 296.37593 123546.69 123546.69 480.50914 480.50914 35000 -7365.713 -7365.713 -7518.4972 -7518.4972 295.57148 295.57148 123638.66 123638.66 220.52329 220.52329 Loop time of 18.0348 on 1 procs for 1000 steps with 4000 atoms Performance: 4.791 ns/day, 5.010 hours/ns, 55.448 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.669 | 17.669 | 17.669 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073685 | 0.073685 | 0.073685 | 0.0 | 0.41 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.26462 | 0.26462 | 0.26462 | 0.0 | 1.47 Other | | 0.02758 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559756 ave 559756 max 559756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559756 Ave neighs/atom = 139.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.476732115554, Press = -0.649680931085868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7365.713 -7365.713 -7518.4972 -7518.4972 295.57148 295.57148 123638.66 123638.66 220.52329 220.52329 36000 -7363.2446 -7363.2446 -7514.9158 -7514.9158 293.41823 293.41823 123728.52 123728.52 23.27267 23.27267 Loop time of 17.9289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.776 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.519 | 17.519 | 17.519 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08128 | 0.08128 | 0.08128 | 0.0 | 0.45 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30035 | 0.30035 | 0.30035 | 0.0 | 1.68 Other | | 0.02792 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559642 ave 559642 max 559642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559642 Ave neighs/atom = 139.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.515553042385, Press = -0.891900618651453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7363.2446 -7363.2446 -7514.9158 -7514.9158 293.41823 293.41823 123728.52 123728.52 23.27267 23.27267 37000 -7366.8242 -7366.8242 -7514.7705 -7514.7705 286.21213 286.21213 123844.3 123844.3 -375.92914 -375.92914 Loop time of 18.2691 on 1 procs for 1000 steps with 4000 atoms Performance: 4.729 ns/day, 5.075 hours/ns, 54.737 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.853 | 17.853 | 17.853 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085454 | 0.085454 | 0.085454 | 0.0 | 0.47 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30216 | 0.30216 | 0.30216 | 0.0 | 1.65 Other | | 0.02824 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559604 ave 559604 max 559604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559604 Ave neighs/atom = 139.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.505959703245, Press = -0.767676175784746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7366.8242 -7366.8242 -7514.7705 -7514.7705 286.21213 286.21213 123844.3 123844.3 -375.92914 -375.92914 38000 -7365.8633 -7365.8633 -7516.326 -7516.326 291.08031 291.08031 123949.24 123949.24 -763.21341 -763.21341 Loop time of 19.2685 on 1 procs for 1000 steps with 4000 atoms Performance: 4.484 ns/day, 5.352 hours/ns, 51.898 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.839 | 18.839 | 18.839 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074143 | 0.074143 | 0.074143 | 0.0 | 0.38 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31211 | 0.31211 | 0.31211 | 0.0 | 1.62 Other | | 0.04337 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559438 ave 559438 max 559438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559438 Ave neighs/atom = 139.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.499217976624, Press = -0.393033069302465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7365.8633 -7365.8633 -7516.326 -7516.326 291.08031 291.08031 123949.24 123949.24 -763.21341 -763.21341 39000 -7367.7031 -7367.7031 -7519.4202 -7519.4202 293.50703 293.50703 123938.98 123938.98 -828.67636 -828.67636 Loop time of 19.4667 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.407 hours/ns, 51.370 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.977 | 18.977 | 18.977 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12366 | 0.12366 | 0.12366 | 0.0 | 0.64 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.32947 | 0.32947 | 0.32947 | 0.0 | 1.69 Other | | 0.03691 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559368 ave 559368 max 559368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559368 Ave neighs/atom = 139.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.468166427255, Press = -0.0990432739670005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7367.7031 -7367.7031 -7519.4202 -7519.4202 293.50703 293.50703 123938.98 123938.98 -828.67636 -828.67636 40000 -7367.3141 -7367.3141 -7522.2792 -7522.2792 299.79046 299.79046 123810.96 123810.96 -462.00395 -462.00395 Loop time of 18.701 on 1 procs for 1000 steps with 4000 atoms Performance: 4.620 ns/day, 5.195 hours/ns, 53.473 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.287 | 18.287 | 18.287 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072386 | 0.072386 | 0.072386 | 0.0 | 0.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31423 | 0.31423 | 0.31423 | 0.0 | 1.68 Other | | 0.02708 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559428 ave 559428 max 559428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559428 Ave neighs/atom = 139.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.489971202721, Press = -0.0569807325488073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7367.3141 -7367.3141 -7522.2792 -7522.2792 299.79046 299.79046 123810.96 123810.96 -462.00395 -462.00395 41000 -7362.9065 -7362.9065 -7515.9327 -7515.9327 296.03961 296.03961 123738.97 123738.97 -32.340969 -32.340969 Loop time of 15.4699 on 1 procs for 1000 steps with 4000 atoms Performance: 5.585 ns/day, 4.297 hours/ns, 64.642 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.137 | 15.137 | 15.137 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07194 | 0.07194 | 0.07194 | 0.0 | 0.47 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2344 | 0.2344 | 0.2344 | 0.0 | 1.52 Other | | 0.02689 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559362 ave 559362 max 559362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559362 Ave neighs/atom = 139.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.446413172656, Press = -0.208195322439125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7362.9065 -7362.9065 -7515.9327 -7515.9327 296.03961 296.03961 123738.97 123738.97 -32.340969 -32.340969 42000 -7367.9444 -7367.9444 -7518.0934 -7518.0934 290.47339 290.47339 123638.77 123638.77 210.10838 210.10838 Loop time of 16.0752 on 1 procs for 1000 steps with 4000 atoms Performance: 5.375 ns/day, 4.465 hours/ns, 62.207 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.726 | 15.726 | 15.726 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07218 | 0.07218 | 0.07218 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24952 | 0.24952 | 0.24952 | 0.0 | 1.55 Other | | 0.02727 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559546 ave 559546 max 559546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559546 Ave neighs/atom = 139.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.459598445843, Press = -0.107693729369516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7367.9444 -7367.9444 -7518.0934 -7518.0934 290.47339 290.47339 123638.77 123638.77 210.10838 210.10838 43000 -7363.9894 -7363.9894 -7516.2222 -7516.2222 294.50462 294.50462 123693.23 123693.23 104.17724 104.17724 Loop time of 17.2232 on 1 procs for 1000 steps with 4000 atoms Performance: 5.017 ns/day, 4.784 hours/ns, 58.061 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.832 | 16.832 | 16.832 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099191 | 0.099191 | 0.099191 | 0.0 | 0.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26314 | 0.26314 | 0.26314 | 0.0 | 1.53 Other | | 0.02838 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559616 ave 559616 max 559616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559616 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.445017775191, Press = -0.620269549301002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7363.9894 -7363.9894 -7516.2222 -7516.2222 294.50462 294.50462 123693.23 123693.23 104.17724 104.17724 44000 -7363.9125 -7363.9125 -7517.5683 -7517.5683 297.25762 297.25762 123798.4 123798.4 -271.99253 -271.99253 Loop time of 16.4825 on 1 procs for 1000 steps with 4000 atoms Performance: 5.242 ns/day, 4.578 hours/ns, 60.671 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.141 | 16.141 | 16.141 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07276 | 0.07276 | 0.07276 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.242 | 0.242 | 0.242 | 0.0 | 1.47 Other | | 0.02711 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559544 ave 559544 max 559544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559544 Ave neighs/atom = 139.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.506886075957, Press = -0.457861972476378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7363.9125 -7363.9125 -7517.5683 -7517.5683 297.25762 297.25762 123798.4 123798.4 -271.99253 -271.99253 45000 -7368.3392 -7368.3392 -7519.4852 -7519.4852 292.40215 292.40215 123794.84 123794.84 -344.44159 -344.44159 Loop time of 15.8418 on 1 procs for 1000 steps with 4000 atoms Performance: 5.454 ns/day, 4.400 hours/ns, 63.124 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.513 | 15.513 | 15.513 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0709 | 0.0709 | 0.0709 | 0.0 | 0.45 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.23187 | 0.23187 | 0.23187 | 0.0 | 1.46 Other | | 0.02618 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559476 ave 559476 max 559476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559476 Ave neighs/atom = 139.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.510247771126, Press = -0.300768537150967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7368.3392 -7368.3392 -7519.4852 -7519.4852 292.40215 292.40215 123794.84 123794.84 -344.44159 -344.44159 46000 -7367.097 -7367.097 -7520.3686 -7520.3686 296.51432 296.51432 123909.86 123909.86 -739.0645 -739.0645 Loop time of 17.9092 on 1 procs for 1000 steps with 4000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.837 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.5 | 17.5 | 17.5 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11137 | 0.11137 | 0.11137 | 0.0 | 0.62 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.25791 | 0.25791 | 0.25791 | 0.0 | 1.44 Other | | 0.03981 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559486 ave 559486 max 559486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559486 Ave neighs/atom = 139.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.489330547932, Press = -0.15735049538485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7367.097 -7367.097 -7520.3686 -7520.3686 296.51432 296.51432 123909.86 123909.86 -739.0645 -739.0645 47000 -7361.6636 -7361.6636 -7513.3991 -7513.3991 293.54277 293.54277 123739.34 123739.34 58.602006 58.602006 Loop time of 15.9763 on 1 procs for 1000 steps with 4000 atoms Performance: 5.408 ns/day, 4.438 hours/ns, 62.593 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.633 | 15.633 | 15.633 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075331 | 0.075331 | 0.075331 | 0.0 | 0.47 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.24049 | 0.24049 | 0.24049 | 0.0 | 1.51 Other | | 0.02776 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559370 ave 559370 max 559370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559370 Ave neighs/atom = 139.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.485854785543, Press = 0.229462844934096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7361.6636 -7361.6636 -7513.3991 -7513.3991 293.54277 293.54277 123739.34 123739.34 58.602006 58.602006 48000 -7366.185 -7366.185 -7519.5763 -7519.5763 296.74577 296.74577 123618.61 123618.61 244.35097 244.35097 Loop time of 15.885 on 1 procs for 1000 steps with 4000 atoms Performance: 5.439 ns/day, 4.413 hours/ns, 62.952 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.545 | 15.545 | 15.545 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077299 | 0.077299 | 0.077299 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23526 | 0.23526 | 0.23526 | 0.0 | 1.48 Other | | 0.02719 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559606 ave 559606 max 559606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559606 Ave neighs/atom = 139.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.500960500029, Press = -0.0452809856089674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7366.185 -7366.185 -7519.5763 -7519.5763 296.74577 296.74577 123618.61 123618.61 244.35097 244.35097 49000 -7365.0005 -7365.0005 -7517.8421 -7517.8421 295.68241 295.68241 123694.33 123694.33 48.493573 48.493573 Loop time of 15.6381 on 1 procs for 1000 steps with 4000 atoms Performance: 5.525 ns/day, 4.344 hours/ns, 63.946 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.294 | 15.294 | 15.294 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07248 | 0.07248 | 0.07248 | 0.0 | 0.46 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.23379 | 0.23379 | 0.23379 | 0.0 | 1.49 Other | | 0.03813 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559704 ave 559704 max 559704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559704 Ave neighs/atom = 139.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.488992468022, Press = -0.277636073225076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7365.0005 -7365.0005 -7517.8421 -7517.8421 295.68241 295.68241 123694.33 123694.33 48.493573 48.493573 50000 -7369.369 -7369.369 -7516.2332 -7516.2332 284.11859 284.11859 123854.11 123854.11 -470.45031 -470.45031 Loop time of 15.6901 on 1 procs for 1000 steps with 4000 atoms Performance: 5.507 ns/day, 4.358 hours/ns, 63.734 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.357 | 15.357 | 15.357 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071754 | 0.071754 | 0.071754 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23441 | 0.23441 | 0.23441 | 0.0 | 1.49 Other | | 0.02682 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559616 ave 559616 max 559616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559616 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.508498657738, Press = -0.111294110838871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7369.369 -7369.369 -7516.2332 -7516.2332 284.11859 284.11859 123854.11 123854.11 -470.45031 -470.45031 51000 -7361.9128 -7361.9128 -7514.8244 -7514.8244 295.81779 295.81779 123748.83 123748.83 -26.93534 -26.93534 Loop time of 16.5108 on 1 procs for 1000 steps with 4000 atoms Performance: 5.233 ns/day, 4.586 hours/ns, 60.567 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.17 | 16.17 | 16.17 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073005 | 0.073005 | 0.073005 | 0.0 | 0.44 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24002 | 0.24002 | 0.24002 | 0.0 | 1.45 Other | | 0.0278 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559370 ave 559370 max 559370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559370 Ave neighs/atom = 139.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.54439685736, Press = 0.200981235419706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7361.9128 -7361.9128 -7514.8244 -7514.8244 295.81779 295.81779 123748.83 123748.83 -26.93534 -26.93534 52000 -7367.2976 -7367.2976 -7517.9687 -7517.9687 291.48341 291.48341 123573.84 123573.84 438.72732 438.72732 Loop time of 16.992 on 1 procs for 1000 steps with 4000 atoms Performance: 5.085 ns/day, 4.720 hours/ns, 58.851 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.637 | 16.637 | 16.637 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086217 | 0.086217 | 0.086217 | 0.0 | 0.51 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24092 | 0.24092 | 0.24092 | 0.0 | 1.42 Other | | 0.02742 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559656 ave 559656 max 559656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559656 Ave neighs/atom = 139.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.555195475249, Press = -0.0158447284241084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7367.2976 -7367.2976 -7517.9687 -7517.9687 291.48341 291.48341 123573.84 123573.84 438.72732 438.72732 53000 -7367.2049 -7367.2049 -7517.2374 -7517.2374 290.24807 290.24807 123471.33 123471.33 789.56945 789.56945 Loop time of 19.862 on 1 procs for 1000 steps with 4000 atoms Performance: 4.350 ns/day, 5.517 hours/ns, 50.347 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.452 | 19.452 | 19.452 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072579 | 0.072579 | 0.072579 | 0.0 | 0.37 Output | 0.024072 | 0.024072 | 0.024072 | 0.0 | 0.12 Modify | 0.28592 | 0.28592 | 0.28592 | 0.0 | 1.44 Other | | 0.02731 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559820 ave 559820 max 559820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559820 Ave neighs/atom = 139.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.528979694393, Press = -0.357503426093037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7367.2049 -7367.2049 -7517.2374 -7517.2374 290.24807 290.24807 123471.33 123471.33 789.56945 789.56945 54000 -7367.7688 -7367.7688 -7517.715 -7517.715 290.08113 290.08113 123685.74 123685.74 67.217565 67.217565 Loop time of 16.194 on 1 procs for 1000 steps with 4000 atoms Performance: 5.335 ns/day, 4.498 hours/ns, 61.751 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.85 | 15.85 | 15.85 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076099 | 0.076099 | 0.076099 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2399 | 0.2399 | 0.2399 | 0.0 | 1.48 Other | | 0.02771 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559720 ave 559720 max 559720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559720 Ave neighs/atom = 139.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.534999288718, Press = -0.375273786351732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7367.7688 -7367.7688 -7517.715 -7517.715 290.08113 290.08113 123685.74 123685.74 67.217565 67.217565 55000 -7369.4651 -7369.4651 -7518.4374 -7518.4374 288.19694 288.19694 123677.5 123677.5 60.813086 60.813086 Loop time of 15.6197 on 1 procs for 1000 steps with 4000 atoms Performance: 5.531 ns/day, 4.339 hours/ns, 64.022 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.285 | 15.285 | 15.285 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071874 | 0.071874 | 0.071874 | 0.0 | 0.46 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23561 | 0.23561 | 0.23561 | 0.0 | 1.51 Other | | 0.02731 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559616 ave 559616 max 559616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559616 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.528268596874, Press = -0.177301372105319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7369.4651 -7369.4651 -7518.4374 -7518.4374 288.19694 288.19694 123677.5 123677.5 60.813086 60.813086 56000 -7362.3238 -7362.3238 -7519.2349 -7519.2349 303.55521 303.55521 123696.05 123696.05 50.962452 50.962452 Loop time of 15.5044 on 1 procs for 1000 steps with 4000 atoms Performance: 5.573 ns/day, 4.307 hours/ns, 64.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.169 | 15.169 | 15.169 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072668 | 0.072668 | 0.072668 | 0.0 | 0.47 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.23537 | 0.23537 | 0.23537 | 0.0 | 1.52 Other | | 0.02704 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559492 ave 559492 max 559492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559492 Ave neighs/atom = 139.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.561076536777, Press = -0.184373505955705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7362.3238 -7362.3238 -7519.2349 -7519.2349 303.55521 303.55521 123696.05 123696.05 50.962452 50.962452 57000 -7366.2339 -7366.2339 -7517.8485 -7517.8485 293.30877 293.30877 123767.58 123767.58 -188.61773 -188.61773 Loop time of 15.5072 on 1 procs for 1000 steps with 4000 atoms Performance: 5.572 ns/day, 4.308 hours/ns, 64.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.172 | 15.172 | 15.172 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072354 | 0.072354 | 0.072354 | 0.0 | 0.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2353 | 0.2353 | 0.2353 | 0.0 | 1.52 Other | | 0.02793 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559532 ave 559532 max 559532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559532 Ave neighs/atom = 139.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.567077175754, Press = -0.361591618269044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7366.2339 -7366.2339 -7517.8485 -7517.8485 293.30877 293.30877 123767.58 123767.58 -188.61773 -188.61773 58000 -7370.1972 -7370.1972 -7519.2289 -7519.2289 288.31198 288.31198 123755.15 123755.15 -230.2611 -230.2611 Loop time of 15.8468 on 1 procs for 1000 steps with 4000 atoms Performance: 5.452 ns/day, 4.402 hours/ns, 63.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.507 | 15.507 | 15.507 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07304 | 0.07304 | 0.07304 | 0.0 | 0.46 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23905 | 0.23905 | 0.23905 | 0.0 | 1.51 Other | | 0.02747 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559468 ave 559468 max 559468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559468 Ave neighs/atom = 139.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.585233039811, Press = -0.196811515084784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7370.1972 -7370.1972 -7519.2289 -7519.2289 288.31198 288.31198 123755.15 123755.15 -230.2611 -230.2611 59000 -7365.4256 -7365.4256 -7517.3248 -7517.3248 293.85919 293.85919 123732.38 123732.38 -60.667725 -60.667725 Loop time of 15.143 on 1 procs for 1000 steps with 4000 atoms Performance: 5.706 ns/day, 4.206 hours/ns, 66.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.815 | 14.815 | 14.815 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070288 | 0.070288 | 0.070288 | 0.0 | 0.46 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.2313 | 0.2313 | 0.2313 | 0.0 | 1.53 Other | | 0.0263 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8140 ave 8140 max 8140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559546 ave 559546 max 559546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559546 Ave neighs/atom = 139.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.571043038116, Press = -0.257571454503834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7365.4256 -7365.4256 -7517.3248 -7517.3248 293.85919 293.85919 123732.38 123732.38 -60.667725 -60.667725 60000 -7359.8916 -7359.8916 -7515.9518 -7515.9518 301.90914 301.90914 123881.09 123881.09 -451.52213 -451.52213 Loop time of 15.7486 on 1 procs for 1000 steps with 4000 atoms Performance: 5.486 ns/day, 4.375 hours/ns, 63.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.41 | 15.41 | 15.41 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072969 | 0.072969 | 0.072969 | 0.0 | 0.46 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23794 | 0.23794 | 0.23794 | 0.0 | 1.51 Other | | 0.02772 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559606 ave 559606 max 559606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559606 Ave neighs/atom = 139.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.557522764824, Press = -0.402082517395515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7359.8916 -7359.8916 -7515.9518 -7515.9518 301.90914 301.90914 123881.09 123881.09 -451.52213 -451.52213 61000 -7367.2254 -7367.2254 -7518.3483 -7518.3483 292.35757 292.35757 123948.22 123948.22 -799.92282 -799.92282 Loop time of 15.3344 on 1 procs for 1000 steps with 4000 atoms Performance: 5.634 ns/day, 4.260 hours/ns, 65.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.004 | 15.004 | 15.004 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071557 | 0.071557 | 0.071557 | 0.0 | 0.47 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.23245 | 0.23245 | 0.23245 | 0.0 | 1.52 Other | | 0.0266 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559512 ave 559512 max 559512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559512 Ave neighs/atom = 139.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.560058738436, Press = -0.141632147599602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7367.2254 -7367.2254 -7518.3483 -7518.3483 292.35757 292.35757 123948.22 123948.22 -799.92282 -799.92282 62000 -7368.2559 -7368.2559 -7519.7257 -7519.7257 293.02864 293.02864 123732.38 123732.38 -147.66285 -147.66285 Loop time of 15.4657 on 1 procs for 1000 steps with 4000 atoms Performance: 5.587 ns/day, 4.296 hours/ns, 64.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.132 | 15.132 | 15.132 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072174 | 0.072174 | 0.072174 | 0.0 | 0.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23442 | 0.23442 | 0.23442 | 0.0 | 1.52 Other | | 0.02709 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559480 ave 559480 max 559480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559480 Ave neighs/atom = 139.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.518061945964, Press = -0.0179170149038691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7368.2559 -7368.2559 -7519.7257 -7519.7257 293.02864 293.02864 123732.38 123732.38 -147.66285 -147.66285 63000 -7364.1484 -7364.1484 -7515.6975 -7515.6975 293.18194 293.18194 123679.04 123679.04 179.46558 179.46558 Loop time of 15.2829 on 1 procs for 1000 steps with 4000 atoms Performance: 5.653 ns/day, 4.245 hours/ns, 65.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.952 | 14.952 | 14.952 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071553 | 0.071553 | 0.071553 | 0.0 | 0.47 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23229 | 0.23229 | 0.23229 | 0.0 | 1.52 Other | | 0.02681 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559500 ave 559500 max 559500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559500 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.507385307901, Press = -0.147927064570425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7364.1484 -7364.1484 -7515.6975 -7515.6975 293.18194 293.18194 123679.04 123679.04 179.46558 179.46558 64000 -7362.633 -7362.633 -7515.8342 -7515.8342 296.37802 296.37802 123510.26 123510.26 752.46332 752.46332 Loop time of 15.4913 on 1 procs for 1000 steps with 4000 atoms Performance: 5.577 ns/day, 4.303 hours/ns, 64.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.156 | 15.156 | 15.156 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072987 | 0.072987 | 0.072987 | 0.0 | 0.47 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.23486 | 0.23486 | 0.23486 | 0.0 | 1.52 Other | | 0.0274 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559564 ave 559564 max 559564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559564 Ave neighs/atom = 139.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.49614868674, Press = -0.251665036245879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7362.633 -7362.633 -7515.8342 -7515.8342 296.37802 296.37802 123510.26 123510.26 752.46332 752.46332 65000 -7371.1617 -7371.1617 -7520.8138 -7520.8138 289.51218 289.51218 123628.97 123628.97 142.11705 142.11705 Loop time of 15.4451 on 1 procs for 1000 steps with 4000 atoms Performance: 5.594 ns/day, 4.290 hours/ns, 64.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.111 | 15.111 | 15.111 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071808 | 0.071808 | 0.071808 | 0.0 | 0.46 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.23486 | 0.23486 | 0.23486 | 0.0 | 1.52 Other | | 0.0269 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559694 ave 559694 max 559694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559694 Ave neighs/atom = 139.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.458848221282, Press = -0.641158486770024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7371.1617 -7371.1617 -7520.8138 -7520.8138 289.51218 289.51218 123628.97 123628.97 142.11705 142.11705 66000 -7365.1288 -7365.1288 -7517.6294 -7517.6294 295.02287 295.02287 123797.26 123797.26 -277.07704 -277.07704 Loop time of 15.4839 on 1 procs for 1000 steps with 4000 atoms Performance: 5.580 ns/day, 4.301 hours/ns, 64.583 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.149 | 15.149 | 15.149 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072183 | 0.072183 | 0.072183 | 0.0 | 0.47 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23534 | 0.23534 | 0.23534 | 0.0 | 1.52 Other | | 0.02714 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559720 ave 559720 max 559720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559720 Ave neighs/atom = 139.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.434545233302, Press = -0.295116825418519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7365.1288 -7365.1288 -7517.6294 -7517.6294 295.02287 295.02287 123797.26 123797.26 -277.07704 -277.07704 67000 -7365.0656 -7365.0656 -7516.873 -7516.873 293.68162 293.68162 123791.47 123791.47 -250.72782 -250.72782 Loop time of 15.7029 on 1 procs for 1000 steps with 4000 atoms Performance: 5.502 ns/day, 4.362 hours/ns, 63.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.364 | 15.364 | 15.364 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073634 | 0.073634 | 0.073634 | 0.0 | 0.47 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.2378 | 0.2378 | 0.2378 | 0.0 | 1.51 Other | | 0.02746 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559516 ave 559516 max 559516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559516 Ave neighs/atom = 139.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.449468369691, Press = -0.164269694950075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7365.0656 -7365.0656 -7516.873 -7516.873 293.68162 293.68162 123791.47 123791.47 -250.72782 -250.72782 68000 -7367.9187 -7367.9187 -7518.7184 -7518.7184 291.73226 291.73226 123710.22 123710.22 -51.993538 -51.993538 Loop time of 15.7697 on 1 procs for 1000 steps with 4000 atoms Performance: 5.479 ns/day, 4.380 hours/ns, 63.413 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.431 | 15.431 | 15.431 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07334 | 0.07334 | 0.07334 | 0.0 | 0.47 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23761 | 0.23761 | 0.23761 | 0.0 | 1.51 Other | | 0.02744 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559510 ave 559510 max 559510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559510 Ave neighs/atom = 139.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.427727760065, Press = -0.0265216536113567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7367.9187 -7367.9187 -7518.7184 -7518.7184 291.73226 291.73226 123710.22 123710.22 -51.993538 -51.993538 69000 -7365.9289 -7365.9289 -7516.6649 -7516.6649 291.60887 291.60887 123551.68 123551.68 550.71268 550.71268 Loop time of 15.4664 on 1 procs for 1000 steps with 4000 atoms Performance: 5.586 ns/day, 4.296 hours/ns, 64.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.13 | 15.13 | 15.13 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071825 | 0.071825 | 0.071825 | 0.0 | 0.46 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23763 | 0.23763 | 0.23763 | 0.0 | 1.54 Other | | 0.02679 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559518 ave 559518 max 559518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559518 Ave neighs/atom = 139.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.424920973806, Press = 0.245476645039916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7365.9289 -7365.9289 -7516.6649 -7516.6649 291.60887 291.60887 123551.68 123551.68 550.71268 550.71268 70000 -7364.444 -7364.444 -7516.9376 -7516.9376 295.00915 295.00915 123517.9 123517.9 669.36539 669.36539 Loop time of 15.444 on 1 procs for 1000 steps with 4000 atoms Performance: 5.594 ns/day, 4.290 hours/ns, 64.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.111 | 15.111 | 15.111 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071789 | 0.071789 | 0.071789 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23423 | 0.23423 | 0.23423 | 0.0 | 1.52 Other | | 0.02712 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559784 ave 559784 max 559784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559784 Ave neighs/atom = 139.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.418789794824, Press = -0.0529737472632547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7364.444 -7364.444 -7516.9376 -7516.9376 295.00915 295.00915 123517.9 123517.9 669.36539 669.36539 71000 -7368.2116 -7368.2116 -7520.6858 -7520.6858 294.97165 294.97165 123586.63 123586.63 298.40278 298.40278 Loop time of 15.4532 on 1 procs for 1000 steps with 4000 atoms Performance: 5.591 ns/day, 4.293 hours/ns, 64.711 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.117 | 15.117 | 15.117 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071539 | 0.071539 | 0.071539 | 0.0 | 0.46 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23732 | 0.23732 | 0.23732 | 0.0 | 1.54 Other | | 0.02706 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559712 ave 559712 max 559712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559712 Ave neighs/atom = 139.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.414566279163, Press = -0.245576339500646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7368.2116 -7368.2116 -7520.6858 -7520.6858 294.97165 294.97165 123586.63 123586.63 298.40278 298.40278 72000 -7365.9842 -7365.9842 -7516.4004 -7516.4004 290.9904 290.9904 123755.53 123755.53 -126.91421 -126.91421 Loop time of 15.1838 on 1 procs for 1000 steps with 4000 atoms Performance: 5.690 ns/day, 4.218 hours/ns, 65.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.855 | 14.855 | 14.855 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071331 | 0.071331 | 0.071331 | 0.0 | 0.47 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23085 | 0.23085 | 0.23085 | 0.0 | 1.52 Other | | 0.02656 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559680 ave 559680 max 559680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559680 Ave neighs/atom = 139.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.416166969401, Press = -0.241403492469016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7365.9842 -7365.9842 -7516.4004 -7516.4004 290.9904 290.9904 123755.53 123755.53 -126.91421 -126.91421 73000 -7368.5268 -7368.5268 -7519.5546 -7519.5546 292.17346 292.17346 123752.16 123752.16 -216.20298 -216.20298 Loop time of 15.5059 on 1 procs for 1000 steps with 4000 atoms Performance: 5.572 ns/day, 4.307 hours/ns, 64.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.172 | 15.172 | 15.172 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072272 | 0.072272 | 0.072272 | 0.0 | 0.47 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.23452 | 0.23452 | 0.23452 | 0.0 | 1.51 Other | | 0.02698 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559472 ave 559472 max 559472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559472 Ave neighs/atom = 139.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.425305093517, Press = -0.199785127712831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7368.5268 -7368.5268 -7519.5546 -7519.5546 292.17346 292.17346 123752.16 123752.16 -216.20298 -216.20298 74000 -7361.2496 -7361.2496 -7515.3601 -7515.3601 298.13717 298.13717 123903.68 123903.68 -530.16994 -530.16994 Loop time of 15.2915 on 1 procs for 1000 steps with 4000 atoms Performance: 5.650 ns/day, 4.248 hours/ns, 65.396 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.962 | 14.962 | 14.962 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071205 | 0.071205 | 0.071205 | 0.0 | 0.47 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23187 | 0.23187 | 0.23187 | 0.0 | 1.52 Other | | 0.02679 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559518 ave 559518 max 559518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559518 Ave neighs/atom = 139.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.424811504222, Press = -0.121518791167103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7361.2496 -7361.2496 -7515.3601 -7515.3601 298.13717 298.13717 123903.68 123903.68 -530.16994 -530.16994 75000 -7371.8939 -7371.8939 -7518.6565 -7518.6565 283.92211 283.92211 123809.38 123809.38 -400.74684 -400.74684 Loop time of 15.7384 on 1 procs for 1000 steps with 4000 atoms Performance: 5.490 ns/day, 4.372 hours/ns, 63.539 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.4 | 15.4 | 15.4 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072842 | 0.072842 | 0.072842 | 0.0 | 0.46 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23818 | 0.23818 | 0.23818 | 0.0 | 1.51 Other | | 0.02746 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559364 ave 559364 max 559364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559364 Ave neighs/atom = 139.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.434405283603, Press = 0.0570699790660396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7371.8939 -7371.8939 -7518.6565 -7518.6565 283.92211 283.92211 123809.38 123809.38 -400.74684 -400.74684 76000 -7362.9728 -7362.9728 -7518.8168 -7518.8168 301.49081 301.49081 123664.59 123664.59 145.86917 145.86917 Loop time of 15.374 on 1 procs for 1000 steps with 4000 atoms Performance: 5.620 ns/day, 4.271 hours/ns, 65.045 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.041 | 15.041 | 15.041 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071862 | 0.071862 | 0.071862 | 0.0 | 0.47 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.23396 | 0.23396 | 0.23396 | 0.0 | 1.52 Other | | 0.02703 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559444 ave 559444 max 559444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559444 Ave neighs/atom = 139.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.414932286671, Press = 0.100799437417068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7362.9728 -7362.9728 -7518.8168 -7518.8168 301.49081 301.49081 123664.59 123664.59 145.86917 145.86917 77000 -7363.4107 -7363.4107 -7516.9639 -7516.9639 297.05906 297.05906 123740.05 123740.05 -64.530312 -64.530312 Loop time of 15.2485 on 1 procs for 1000 steps with 4000 atoms Performance: 5.666 ns/day, 4.236 hours/ns, 65.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.919 | 14.919 | 14.919 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070961 | 0.070961 | 0.070961 | 0.0 | 0.47 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23167 | 0.23167 | 0.23167 | 0.0 | 1.52 Other | | 0.02665 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559634 ave 559634 max 559634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559634 Ave neighs/atom = 139.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.403127009627, Press = -0.0948587357586154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7363.4107 -7363.4107 -7516.9639 -7516.9639 297.05906 297.05906 123740.05 123740.05 -64.530312 -64.530312 78000 -7369.3299 -7369.3299 -7519.1696 -7519.1696 289.875 289.875 123787.72 123787.72 -312.01891 -312.01891 Loop time of 15.4057 on 1 procs for 1000 steps with 4000 atoms Performance: 5.608 ns/day, 4.279 hours/ns, 64.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.073 | 15.073 | 15.073 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071799 | 0.071799 | 0.071799 | 0.0 | 0.47 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.23349 | 0.23349 | 0.23349 | 0.0 | 1.52 Other | | 0.02721 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559446 ave 559446 max 559446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559446 Ave neighs/atom = 139.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.383376883487, Press = 0.00583958351837863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7369.3299 -7369.3299 -7519.1696 -7519.1696 289.875 289.875 123787.72 123787.72 -312.01891 -312.01891 79000 -7364.9975 -7364.9975 -7517.7841 -7517.7841 295.5759 295.5759 123647.79 123647.79 225.04292 225.04292 Loop time of 15.5865 on 1 procs for 1000 steps with 4000 atoms Performance: 5.543 ns/day, 4.330 hours/ns, 64.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.251 | 15.251 | 15.251 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071917 | 0.071917 | 0.071917 | 0.0 | 0.46 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23607 | 0.23607 | 0.23607 | 0.0 | 1.51 Other | | 0.02713 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559530 ave 559530 max 559530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559530 Ave neighs/atom = 139.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.39122966694, Press = 0.102630128952375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7364.9975 -7364.9975 -7517.7841 -7517.7841 295.5759 295.5759 123647.79 123647.79 225.04292 225.04292 80000 -7364.3771 -7364.3771 -7516.6524 -7516.6524 294.5869 294.5869 123568.78 123568.78 508.27361 508.27361 Loop time of 15.4053 on 1 procs for 1000 steps with 4000 atoms Performance: 5.608 ns/day, 4.279 hours/ns, 64.913 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.072 | 15.072 | 15.072 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07214 | 0.07214 | 0.07214 | 0.0 | 0.47 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23446 | 0.23446 | 0.23446 | 0.0 | 1.52 Other | | 0.02694 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559512 ave 559512 max 559512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559512 Ave neighs/atom = 139.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.37765714469, Press = -0.0134727417938372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7364.3771 -7364.3771 -7516.6524 -7516.6524 294.5869 294.5869 123568.78 123568.78 508.27361 508.27361 81000 -7364.9442 -7364.9442 -7517.6256 -7517.6256 295.37255 295.37255 123601.87 123601.87 368.54683 368.54683 Loop time of 15.6406 on 1 procs for 1000 steps with 4000 atoms Performance: 5.524 ns/day, 4.345 hours/ns, 63.936 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.304 | 15.304 | 15.304 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07258 | 0.07258 | 0.07258 | 0.0 | 0.46 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.2368 | 0.2368 | 0.2368 | 0.0 | 1.51 Other | | 0.0273 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559704 ave 559704 max 559704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559704 Ave neighs/atom = 139.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.380853230329, Press = -0.276342991889387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7364.9442 -7364.9442 -7517.6256 -7517.6256 295.37255 295.37255 123601.87 123601.87 368.54683 368.54683 82000 -7370.1067 -7370.1067 -7519.2277 -7519.2277 288.48466 288.48466 123698.18 123698.18 -34.726035 -34.726035 Loop time of 15.5299 on 1 procs for 1000 steps with 4000 atoms Performance: 5.563 ns/day, 4.314 hours/ns, 64.392 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.194 | 15.194 | 15.194 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072103 | 0.072103 | 0.072103 | 0.0 | 0.46 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23608 | 0.23608 | 0.23608 | 0.0 | 1.52 Other | | 0.02747 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559774 ave 559774 max 559774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559774 Ave neighs/atom = 139.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.355953186913, Press = -0.329824368981221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7370.1067 -7370.1067 -7519.2277 -7519.2277 288.48466 288.48466 123698.18 123698.18 -34.726035 -34.726035 83000 -7362.0257 -7362.0257 -7515.0863 -7515.0863 296.10596 296.10596 123827.42 123827.42 -275.30353 -275.30353 Loop time of 15.7295 on 1 procs for 1000 steps with 4000 atoms Performance: 5.493 ns/day, 4.369 hours/ns, 63.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.39 | 15.39 | 15.39 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07336 | 0.07336 | 0.07336 | 0.0 | 0.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23825 | 0.23825 | 0.23825 | 0.0 | 1.51 Other | | 0.02747 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559598 ave 559598 max 559598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559598 Ave neighs/atom = 139.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.34841916981, Press = -0.251781131839705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7362.0257 -7362.0257 -7515.0863 -7515.0863 296.10596 296.10596 123827.42 123827.42 -275.30353 -275.30353 84000 -7365.2082 -7365.2082 -7515.5778 -7515.5778 290.90026 290.90026 123875.55 123875.55 -478.63178 -478.63178 Loop time of 15.564 on 1 procs for 1000 steps with 4000 atoms Performance: 5.551 ns/day, 4.323 hours/ns, 64.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.227 | 15.227 | 15.227 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07277 | 0.07277 | 0.07277 | 0.0 | 0.47 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23684 | 0.23684 | 0.23684 | 0.0 | 1.52 Other | | 0.02739 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559534 ave 559534 max 559534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559534 Ave neighs/atom = 139.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 123710.247708883 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0