# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.910130411386494*${_u_distance} variable latticeconst_converted equal 4.910130411386494*1 lattice fcc ${latticeconst_converted} lattice fcc 4.91013041138649 Lattice spacing in x,y,z = 4.91013 4.91013 4.91013 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (49.1013 49.1013 49.1013) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000484943 secs variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 pair_coeff * * Pb 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 118380.203162757 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 118380.203162757/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 118380.203162757/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 118380.203162757/(1*1*${_u_distance}) variable V0_metal equal 118380.203162757/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 118380.203162757*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 118380.203162757 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.77721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7947.7878 -7947.7878 -8119.9968 -8119.9968 333.15 333.15 118380.2 118380.2 1553.8088 1553.8088 1000 -7794.3028 -7794.3028 -7959.7256 -7959.7256 320.02156 320.02156 121679.06 121679.06 -67.005149 -67.005149 Loop time of 9.86839 on 1 procs for 1000 steps with 4000 atoms Performance: 8.755 ns/day, 2.741 hours/ns, 101.334 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1696 | 9.1696 | 9.1696 | 0.0 | 92.92 Neigh | 0.057364 | 0.057364 | 0.057364 | 0.0 | 0.58 Comm | 0.081295 | 0.081295 | 0.081295 | 0.0 | 0.82 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.52018 | 0.52018 | 0.52018 | 0.0 | 5.27 Other | | 0.03989 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5771 ave 5771 max 5771 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: 254942 ave 254942 max 254942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254942 Ave neighs/atom = 63.7355 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7794.3028 -7794.3028 -7959.7256 -7959.7256 320.02156 320.02156 121679.06 121679.06 -67.005149 -67.005149 2000 -7798.847 -7798.847 -7973.1362 -7973.1362 337.17419 337.17419 121480.83 121480.83 -63.65066 -63.65066 Loop time of 9.93729 on 1 procs for 1000 steps with 4000 atoms Performance: 8.695 ns/day, 2.760 hours/ns, 100.631 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3967 | 9.3967 | 9.3967 | 0.0 | 94.56 Neigh | 0.059901 | 0.059901 | 0.059901 | 0.0 | 0.60 Comm | 0.061303 | 0.061303 | 0.061303 | 0.0 | 0.62 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.39962 | 0.39962 | 0.39962 | 0.0 | 4.02 Other | | 0.01977 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5783 ave 5783 max 5783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254420 ave 254420 max 254420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254420 Ave neighs/atom = 63.605 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7798.847 -7798.847 -7973.1362 -7973.1362 337.17419 337.17419 121480.83 121480.83 -63.65066 -63.65066 3000 -7804.358 -7804.358 -7973.7157 -7973.7157 327.63381 327.63381 121451.13 121451.13 44.59286 44.59286 Loop time of 8.88336 on 1 procs for 1000 steps with 4000 atoms Performance: 9.726 ns/day, 2.468 hours/ns, 112.570 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.448 | 8.448 | 8.448 | 0.0 | 95.10 Neigh | 0.077991 | 0.077991 | 0.077991 | 0.0 | 0.88 Comm | 0.040497 | 0.040497 | 0.040497 | 0.0 | 0.46 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25717 | 0.25717 | 0.25717 | 0.0 | 2.89 Other | | 0.05962 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5795 ave 5795 max 5795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254426 ave 254426 max 254426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254426 Ave neighs/atom = 63.6065 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7804.358 -7804.358 -7973.7157 -7973.7157 327.63381 327.63381 121451.13 121451.13 44.59286 44.59286 4000 -7798.9289 -7798.9289 -7972.5741 -7972.5741 335.92853 335.92853 121394.42 121394.42 374.79072 374.79072 Loop time of 9.83801 on 1 procs for 1000 steps with 4000 atoms Performance: 8.782 ns/day, 2.733 hours/ns, 101.647 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4128 | 9.4128 | 9.4128 | 0.0 | 95.68 Neigh | 0.036938 | 0.036938 | 0.036938 | 0.0 | 0.38 Comm | 0.06059 | 0.06059 | 0.06059 | 0.0 | 0.62 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30791 | 0.30791 | 0.30791 | 0.0 | 3.13 Other | | 0.01975 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5764 ave 5764 max 5764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254168 ave 254168 max 254168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254168 Ave neighs/atom = 63.542 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7798.9289 -7798.9289 -7972.5741 -7972.5741 335.92853 335.92853 121394.42 121394.42 374.79072 374.79072 5000 -7801.2598 -7801.2598 -7972.0043 -7972.0043 330.31686 330.31686 121603.38 121603.38 -657.71302 -657.71302 Loop time of 9.67581 on 1 procs for 1000 steps with 4000 atoms Performance: 8.929 ns/day, 2.688 hours/ns, 103.351 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1442 | 9.1442 | 9.1442 | 0.0 | 94.51 Neigh | 0.080485 | 0.080485 | 0.080485 | 0.0 | 0.83 Comm | 0.15127 | 0.15127 | 0.15127 | 0.0 | 1.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25984 | 0.25984 | 0.25984 | 0.0 | 2.69 Other | | 0.04002 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5791 ave 5791 max 5791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254654 ave 254654 max 254654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254654 Ave neighs/atom = 63.6635 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 327.485286766787, Press = -36.2391133112101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7801.2598 -7801.2598 -7972.0043 -7972.0043 330.31686 330.31686 121603.38 121603.38 -657.71302 -657.71302 6000 -7802.8565 -7802.8565 -7973.5005 -7973.5005 330.12228 330.12228 121236.54 121236.54 1117.3 1117.3 Loop time of 9.91252 on 1 procs for 1000 steps with 4000 atoms Performance: 8.716 ns/day, 2.753 hours/ns, 100.883 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4475 | 9.4475 | 9.4475 | 0.0 | 95.31 Neigh | 0.1002 | 0.1002 | 0.1002 | 0.0 | 1.01 Comm | 0.061212 | 0.061212 | 0.061212 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24369 | 0.24369 | 0.24369 | 0.0 | 2.46 Other | | 0.05989 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254466 ave 254466 max 254466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254466 Ave neighs/atom = 63.6165 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902355678254, Press = 14.6368556330034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7802.8565 -7802.8565 -7973.5005 -7973.5005 330.12228 330.12228 121236.54 121236.54 1117.3 1117.3 7000 -7799.5748 -7799.5748 -7969.6161 -7969.6161 328.95638 328.95638 121570.12 121570.12 -347.52948 -347.52948 Loop time of 9.78566 on 1 procs for 1000 steps with 4000 atoms Performance: 8.829 ns/day, 2.718 hours/ns, 102.190 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2227 | 9.2227 | 9.2227 | 0.0 | 94.25 Neigh | 0.059076 | 0.059076 | 0.059076 | 0.0 | 0.60 Comm | 0.13063 | 0.13063 | 0.13063 | 0.0 | 1.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33374 | 0.33374 | 0.33374 | 0.0 | 3.41 Other | | 0.03949 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5750 ave 5750 max 5750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254724 ave 254724 max 254724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254724 Ave neighs/atom = 63.681 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.171475265007, Press = 2.61096824801507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7799.5748 -7799.5748 -7969.6161 -7969.6161 328.95638 328.95638 121570.12 121570.12 -347.52948 -347.52948 8000 -7796.3278 -7796.3278 -7971.5225 -7971.5225 338.92605 338.92605 121465.48 121465.48 135.79204 135.79204 Loop time of 9.88759 on 1 procs for 1000 steps with 4000 atoms Performance: 8.738 ns/day, 2.747 hours/ns, 101.137 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4014 | 9.4014 | 9.4014 | 0.0 | 95.08 Neigh | 0.062238 | 0.062238 | 0.062238 | 0.0 | 0.63 Comm | 0.12088 | 0.12088 | 0.12088 | 0.0 | 1.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2832 | 0.2832 | 0.2832 | 0.0 | 2.86 Other | | 0.01983 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5760 ave 5760 max 5760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254588 ave 254588 max 254588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254588 Ave neighs/atom = 63.647 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444928885754, Press = -2.74456699102494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7796.3278 -7796.3278 -7971.5225 -7971.5225 338.92605 338.92605 121465.48 121465.48 135.79204 135.79204 9000 -7801.4151 -7801.4151 -7974.1096 -7974.1096 334.08927 334.08927 121592.23 121592.23 -580.67441 -580.67441 Loop time of 9.97161 on 1 procs for 1000 steps with 4000 atoms Performance: 8.665 ns/day, 2.770 hours/ns, 100.285 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4226 | 9.4226 | 9.4226 | 0.0 | 94.49 Neigh | 0.042785 | 0.042785 | 0.042785 | 0.0 | 0.43 Comm | 0.12129 | 0.12129 | 0.12129 | 0.0 | 1.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.345 | 0.345 | 0.345 | 0.0 | 3.46 Other | | 0.03988 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254410 ave 254410 max 254410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254410 Ave neighs/atom = 63.6025 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.318616545476, Press = -3.64216188193209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7801.4151 -7801.4151 -7974.1096 -7974.1096 334.08927 334.08927 121592.23 121592.23 -580.67441 -580.67441 10000 -7797.9644 -7797.9644 -7969.2277 -7969.2277 331.32042 331.32042 121444.32 121444.32 324.61123 324.61123 Loop time of 9.82492 on 1 procs for 1000 steps with 4000 atoms Performance: 8.794 ns/day, 2.729 hours/ns, 101.782 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.411 | 9.411 | 9.411 | 0.0 | 95.79 Neigh | 0.090284 | 0.090284 | 0.090284 | 0.0 | 0.92 Comm | 0.060456 | 0.060456 | 0.060456 | 0.0 | 0.62 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.22353 | 0.22353 | 0.22353 | 0.0 | 2.28 Other | | 0.03964 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5762 ave 5762 max 5762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254112 ave 254112 max 254112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254112 Ave neighs/atom = 63.528 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.326977816856, Press = 4.61635490398333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7797.9644 -7797.9644 -7969.2277 -7969.2277 331.32042 331.32042 121444.32 121444.32 324.61123 324.61123 11000 -7795.355 -7795.355 -7967.3689 -7967.3689 332.77271 332.77271 121493.19 121493.19 203.3105 203.3105 Loop time of 9.77757 on 1 procs for 1000 steps with 4000 atoms Performance: 8.837 ns/day, 2.716 hours/ns, 102.275 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0927 | 9.0927 | 9.0927 | 0.0 | 93.00 Neigh | 0.099632 | 0.099632 | 0.099632 | 0.0 | 1.02 Comm | 0.10146 | 0.10146 | 0.10146 | 0.0 | 1.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44389 | 0.44389 | 0.44389 | 0.0 | 4.54 Other | | 0.03986 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5775 ave 5775 max 5775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254232 ave 254232 max 254232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254232 Ave neighs/atom = 63.558 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.270977777132, Press = -3.92699208752992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7795.355 -7795.355 -7967.3689 -7967.3689 332.77271 332.77271 121493.19 121493.19 203.3105 203.3105 12000 -7796.2939 -7796.2939 -7972.1293 -7972.1293 340.16536 340.16536 121496.88 121496.88 -108.99786 -108.99786 Loop time of 9.20602 on 1 procs for 1000 steps with 4000 atoms Performance: 9.385 ns/day, 2.557 hours/ns, 108.625 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6612 | 8.6612 | 8.6612 | 0.0 | 94.08 Neigh | 0.10057 | 0.10057 | 0.10057 | 0.0 | 1.09 Comm | 0.060654 | 0.060654 | 0.060654 | 0.0 | 0.66 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.32379 | 0.32379 | 0.32379 | 0.0 | 3.52 Other | | 0.05973 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5784 ave 5784 max 5784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254320 ave 254320 max 254320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254320 Ave neighs/atom = 63.58 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.523282539003, Press = 0.690076371598159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7796.2939 -7796.2939 -7972.1293 -7972.1293 340.16536 340.16536 121496.88 121496.88 -108.99786 -108.99786 13000 -7803.1534 -7803.1534 -7975.2148 -7975.2148 332.86444 332.86444 121368.55 121368.55 392.6962 392.6962 Loop time of 9.95646 on 1 procs for 1000 steps with 4000 atoms Performance: 8.678 ns/day, 2.766 hours/ns, 100.437 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3396 | 9.3396 | 9.3396 | 0.0 | 93.80 Neigh | 0.060136 | 0.060136 | 0.060136 | 0.0 | 0.60 Comm | 0.12178 | 0.12178 | 0.12178 | 0.0 | 1.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37512 | 0.37512 | 0.37512 | 0.0 | 3.77 Other | | 0.05982 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5773 ave 5773 max 5773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254162 ave 254162 max 254162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254162 Ave neighs/atom = 63.5405 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.481244631879, Press = 1.1106572185974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7803.1534 -7803.1534 -7975.2148 -7975.2148 332.86444 332.86444 121368.55 121368.55 392.6962 392.6962 14000 -7800.1584 -7800.1584 -7972.8938 -7972.8938 334.16831 334.16831 121468.94 121468.94 35.65187 35.65187 Loop time of 9.16689 on 1 procs for 1000 steps with 4000 atoms Performance: 9.425 ns/day, 2.546 hours/ns, 109.088 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7425 | 8.7425 | 8.7425 | 0.0 | 95.37 Neigh | 0.058078 | 0.058078 | 0.058078 | 0.0 | 0.63 Comm | 0.061306 | 0.061306 | 0.061306 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28501 | 0.28501 | 0.28501 | 0.0 | 3.11 Other | | 0.01993 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5764 ave 5764 max 5764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254290 ave 254290 max 254290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254290 Ave neighs/atom = 63.5725 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.430654264582, Press = -0.337622658678787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7800.1584 -7800.1584 -7972.8938 -7972.8938 334.16831 334.16831 121468.94 121468.94 35.65187 35.65187 15000 -7796.4608 -7796.4608 -7971.5485 -7971.5485 338.71896 338.71896 121416.79 121416.79 300.96946 300.96946 Loop time of 8.61712 on 1 procs for 1000 steps with 4000 atoms Performance: 10.027 ns/day, 2.394 hours/ns, 116.048 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9912 | 7.9912 | 7.9912 | 0.0 | 92.74 Neigh | 0.061841 | 0.061841 | 0.061841 | 0.0 | 0.72 Comm | 0.10077 | 0.10077 | 0.10077 | 0.0 | 1.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44384 | 0.44384 | 0.44384 | 0.0 | 5.15 Other | | 0.01946 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5760 ave 5760 max 5760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254252 ave 254252 max 254252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254252 Ave neighs/atom = 63.563 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.395926063785, Press = 0.431323986051963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7796.4608 -7796.4608 -7971.5485 -7971.5485 338.71896 338.71896 121416.79 121416.79 300.96946 300.96946 16000 -7802.6387 -7802.6387 -7972.4974 -7972.4974 328.60318 328.60318 121355.45 121355.45 715.38688 715.38688 Loop time of 9.89045 on 1 procs for 1000 steps with 4000 atoms Performance: 8.736 ns/day, 2.747 hours/ns, 101.108 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3475 | 9.3475 | 9.3475 | 0.0 | 94.51 Neigh | 0.077846 | 0.077846 | 0.077846 | 0.0 | 0.79 Comm | 0.14097 | 0.14097 | 0.14097 | 0.0 | 1.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30409 | 0.30409 | 0.30409 | 0.0 | 3.07 Other | | 0.01998 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5786 ave 5786 max 5786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254422 ave 254422 max 254422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254422 Ave neighs/atom = 63.6055 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.294593071983, Press = -0.780827388404305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7802.6387 -7802.6387 -7972.4974 -7972.4974 328.60318 328.60318 121355.45 121355.45 715.38688 715.38688 17000 -7799.5878 -7799.5878 -7971.5012 -7971.5012 332.57814 332.57814 121588.76 121588.76 -618.85617 -618.85617 Loop time of 10.0052 on 1 procs for 1000 steps with 4000 atoms Performance: 8.635 ns/day, 2.779 hours/ns, 99.948 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5814 | 9.5814 | 9.5814 | 0.0 | 95.76 Neigh | 0.078035 | 0.078035 | 0.078035 | 0.0 | 0.78 Comm | 0.081558 | 0.081558 | 0.081558 | 0.0 | 0.82 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2245 | 0.2245 | 0.2245 | 0.0 | 2.24 Other | | 0.03974 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5777 ave 5777 max 5777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254316 ave 254316 max 254316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254316 Ave neighs/atom = 63.579 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.334392479963, Press = -0.424016349530329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7799.5878 -7799.5878 -7971.5012 -7971.5012 332.57814 332.57814 121588.76 121588.76 -618.85617 -618.85617 18000 -7797.1126 -7797.1126 -7971.2517 -7971.2517 336.88385 336.88385 121392.13 121392.13 480.74869 480.74869 Loop time of 7.75468 on 1 procs for 1000 steps with 4000 atoms Performance: 11.142 ns/day, 2.154 hours/ns, 128.954 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3509 | 7.3509 | 7.3509 | 0.0 | 94.79 Neigh | 0.079031 | 0.079031 | 0.079031 | 0.0 | 1.02 Comm | 0.040709 | 0.040709 | 0.040709 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26387 | 0.26387 | 0.26387 | 0.0 | 3.40 Other | | 0.02017 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253914 ave 253914 max 253914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253914 Ave neighs/atom = 63.4785 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.383947491164, Press = 1.55926590649706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7797.1126 -7797.1126 -7971.2517 -7971.2517 336.88385 336.88385 121392.13 121392.13 480.74869 480.74869 19000 -7797.784 -7797.784 -7972.9232 -7972.9232 338.8187 338.8187 121444.91 121444.91 157.80162 157.80162 Loop time of 7.84546 on 1 procs for 1000 steps with 4000 atoms Performance: 11.013 ns/day, 2.179 hours/ns, 127.462 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3385 | 7.3385 | 7.3385 | 0.0 | 93.54 Neigh | 0.079381 | 0.079381 | 0.079381 | 0.0 | 1.01 Comm | 0.10149 | 0.10149 | 0.10149 | 0.0 | 1.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24613 | 0.24613 | 0.24613 | 0.0 | 3.14 Other | | 0.07995 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5761 ave 5761 max 5761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254402 ave 254402 max 254402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254402 Ave neighs/atom = 63.6005 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.395350526997, Press = -2.20764559447193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7797.784 -7797.784 -7972.9232 -7972.9232 338.8187 338.8187 121444.91 121444.91 157.80162 157.80162 20000 -7797.3208 -7797.3208 -7971.5824 -7971.5824 337.12086 337.12086 121644.6 121644.6 -759.39072 -759.39072 Loop time of 8.82159 on 1 procs for 1000 steps with 4000 atoms Performance: 9.794 ns/day, 2.450 hours/ns, 113.358 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2518 | 8.2518 | 8.2518 | 0.0 | 93.54 Neigh | 0.062506 | 0.062506 | 0.062506 | 0.0 | 0.71 Comm | 0.16184 | 0.16184 | 0.16184 | 0.0 | 1.83 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30538 | 0.30538 | 0.30538 | 0.0 | 3.46 Other | | 0.04 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5805 ave 5805 max 5805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254882 ave 254882 max 254882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254882 Ave neighs/atom = 63.7205 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.401110825073, Press = 0.82218009117977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7797.3208 -7797.3208 -7971.5824 -7971.5824 337.12086 337.12086 121644.6 121644.6 -759.39072 -759.39072 21000 -7802.8136 -7802.8136 -7973.4545 -7973.4545 330.1164 330.1164 121365.76 121365.76 470.36573 470.36573 Loop time of 7.46107 on 1 procs for 1000 steps with 4000 atoms Performance: 11.580 ns/day, 2.073 hours/ns, 134.029 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0374 | 7.0374 | 7.0374 | 0.0 | 94.32 Neigh | 0.080535 | 0.080535 | 0.080535 | 0.0 | 1.08 Comm | 0.12066 | 0.12066 | 0.12066 | 0.0 | 1.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20269 | 0.20269 | 0.20269 | 0.0 | 2.72 Other | | 0.01972 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5770 ave 5770 max 5770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254462 ave 254462 max 254462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254462 Ave neighs/atom = 63.6155 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.473142166423, Press = 0.0719198111363472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7802.8136 -7802.8136 -7973.4545 -7973.4545 330.1164 330.1164 121365.76 121365.76 470.36573 470.36573 22000 -7800.3307 -7800.3307 -7975.5125 -7975.5125 338.90098 338.90098 121497.59 121497.59 -199.0594 -199.0594 Loop time of 7.20729 on 1 procs for 1000 steps with 4000 atoms Performance: 11.988 ns/day, 2.002 hours/ns, 138.748 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8133 | 6.8133 | 6.8133 | 0.0 | 94.53 Neigh | 0.041302 | 0.041302 | 0.041302 | 0.0 | 0.57 Comm | 0.060421 | 0.060421 | 0.060421 | 0.0 | 0.84 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25249 | 0.25249 | 0.25249 | 0.0 | 3.50 Other | | 0.03977 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5781 ave 5781 max 5781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254840 ave 254840 max 254840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254840 Ave neighs/atom = 63.71 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.41024328478, Press = -1.11247859439478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7800.3307 -7800.3307 -7975.5125 -7975.5125 338.90098 338.90098 121497.59 121497.59 -199.0594 -199.0594 23000 -7797.2562 -7797.2562 -7973.3312 -7973.3312 340.62911 340.62911 121480.74 121480.74 -35.318019 -35.318019 Loop time of 8.70854 on 1 procs for 1000 steps with 4000 atoms Performance: 9.921 ns/day, 2.419 hours/ns, 114.830 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3038 | 8.3038 | 8.3038 | 0.0 | 95.35 Neigh | 0.04043 | 0.04043 | 0.04043 | 0.0 | 0.46 Comm | 0.060808 | 0.060808 | 0.060808 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28386 | 0.28386 | 0.28386 | 0.0 | 3.26 Other | | 0.01964 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5770 ave 5770 max 5770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254492 ave 254492 max 254492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254492 Ave neighs/atom = 63.623 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.368343166268, Press = 0.999498971262752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7797.2562 -7797.2562 -7973.3312 -7973.3312 340.62911 340.62911 121480.74 121480.74 -35.318019 -35.318019 24000 -7800.7461 -7800.7461 -7974.7175 -7974.7175 336.5593 336.5593 121400.55 121400.55 313.50014 313.50014 Loop time of 6.39127 on 1 procs for 1000 steps with 4000 atoms Performance: 13.518 ns/day, 1.775 hours/ns, 156.464 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0679 | 6.0679 | 6.0679 | 0.0 | 94.94 Neigh | 0.062139 | 0.062139 | 0.062139 | 0.0 | 0.97 Comm | 0.041546 | 0.041546 | 0.041546 | 0.0 | 0.65 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19971 | 0.19971 | 0.19971 | 0.0 | 3.12 Other | | 0.01994 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254202 ave 254202 max 254202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254202 Ave neighs/atom = 63.5505 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.402791021056, Press = -0.00623519777945217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7800.7461 -7800.7461 -7974.7175 -7974.7175 336.5593 336.5593 121400.55 121400.55 313.50014 313.50014 25000 -7801.3542 -7801.3542 -7974.0089 -7974.0089 334.01229 334.01229 121495.32 121495.32 -181.13007 -181.13007 Loop time of 7.68028 on 1 procs for 1000 steps with 4000 atoms Performance: 11.250 ns/day, 2.133 hours/ns, 130.204 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2315 | 7.2315 | 7.2315 | 0.0 | 94.16 Neigh | 0.081312 | 0.081312 | 0.081312 | 0.0 | 1.06 Comm | 0.14149 | 0.14149 | 0.14149 | 0.0 | 1.84 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20605 | 0.20605 | 0.20605 | 0.0 | 2.68 Other | | 0.01986 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5796 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254536 ave 254536 max 254536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254536 Ave neighs/atom = 63.634 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.394354561341, Press = 0.0274734355713944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7801.3542 -7801.3542 -7974.0089 -7974.0089 334.01229 334.01229 121495.32 121495.32 -181.13007 -181.13007 26000 -7797.332 -7797.332 -7968.3412 -7968.3412 330.82885 330.82885 121515.15 121515.15 92.994245 92.994245 Loop time of 7.86581 on 1 procs for 1000 steps with 4000 atoms Performance: 10.984 ns/day, 2.185 hours/ns, 127.132 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.451 | 7.451 | 7.451 | 0.0 | 94.73 Neigh | 0.040674 | 0.040674 | 0.040674 | 0.0 | 0.52 Comm | 0.040988 | 0.040988 | 0.040988 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31358 | 0.31358 | 0.31358 | 0.0 | 3.99 Other | | 0.01959 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254540 ave 254540 max 254540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254540 Ave neighs/atom = 63.635 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.460335061159, Press = 0.044086127738684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7797.332 -7797.332 -7968.3412 -7968.3412 330.82885 330.82885 121515.15 121515.15 92.994245 92.994245 27000 -7801.7703 -7801.7703 -7972.4969 -7972.4969 330.28201 330.28201 121401.52 121401.52 322.73247 322.73247 Loop time of 7.99768 on 1 procs for 1000 steps with 4000 atoms Performance: 10.803 ns/day, 2.222 hours/ns, 125.036 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.603 | 7.603 | 7.603 | 0.0 | 95.07 Neigh | 0.06088 | 0.06088 | 0.06088 | 0.0 | 0.76 Comm | 0.040878 | 0.040878 | 0.040878 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27309 | 0.27309 | 0.27309 | 0.0 | 3.41 Other | | 0.01977 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5783 ave 5783 max 5783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254190 ave 254190 max 254190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254190 Ave neighs/atom = 63.5475 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.411284759994, Press = -0.0241099223377281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7801.7703 -7801.7703 -7972.4969 -7972.4969 330.28201 330.28201 121401.52 121401.52 322.73247 322.73247 28000 -7792.3511 -7792.3511 -7966.826 -7966.826 337.53337 337.53337 121536.47 121536.47 138.74426 138.74426 Loop time of 8.17123 on 1 procs for 1000 steps with 4000 atoms Performance: 10.574 ns/day, 2.270 hours/ns, 122.381 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7437 | 7.7437 | 7.7437 | 0.0 | 94.77 Neigh | 0.081035 | 0.081035 | 0.081035 | 0.0 | 0.99 Comm | 0.041846 | 0.041846 | 0.041846 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28497 | 0.28497 | 0.28497 | 0.0 | 3.49 Other | | 0.01966 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5751 ave 5751 max 5751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254214 ave 254214 max 254214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254214 Ave neighs/atom = 63.5535 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.425566412547, Press = 0.0756015925150903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7792.3511 -7792.3511 -7966.826 -7966.826 337.53337 337.53337 121536.47 121536.47 138.74426 138.74426 29000 -7796.8245 -7796.8245 -7971.9474 -7971.9474 338.78721 338.78721 121509.3 121509.3 -25.92692 -25.92692 Loop time of 8.01682 on 1 procs for 1000 steps with 4000 atoms Performance: 10.777 ns/day, 2.227 hours/ns, 124.738 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6336 | 7.6336 | 7.6336 | 0.0 | 95.22 Neigh | 0.039089 | 0.039089 | 0.039089 | 0.0 | 0.49 Comm | 0.060482 | 0.060482 | 0.060482 | 0.0 | 0.75 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26415 | 0.26415 | 0.26415 | 0.0 | 3.29 Other | | 0.01947 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5785 ave 5785 max 5785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254342 ave 254342 max 254342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254342 Ave neighs/atom = 63.5855 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.399671469423, Press = 0.156534837109127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7796.8245 -7796.8245 -7971.9474 -7971.9474 338.78721 338.78721 121509.3 121509.3 -25.92692 -25.92692 30000 -7793.2 -7793.2 -7968.5402 -7968.5402 339.20752 339.20752 121386.64 121386.64 645.5332 645.5332 Loop time of 7.61456 on 1 procs for 1000 steps with 4000 atoms Performance: 11.347 ns/day, 2.115 hours/ns, 131.327 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2028 | 7.2028 | 7.2028 | 0.0 | 94.59 Neigh | 0.084718 | 0.084718 | 0.084718 | 0.0 | 1.11 Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 1.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20537 | 0.20537 | 0.20537 | 0.0 | 2.70 Other | | 0.0199 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5771 ave 5771 max 5771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253938 ave 253938 max 253938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253938 Ave neighs/atom = 63.4845 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.424395210536, Press = -0.000866183818379999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7793.2 -7793.2 -7968.5402 -7968.5402 339.20752 339.20752 121386.64 121386.64 645.5332 645.5332 31000 -7798.7804 -7798.7804 -7971.466 -7971.466 334.07188 334.07188 121582.71 121582.71 -488.07011 -488.07011 Loop time of 7.4719 on 1 procs for 1000 steps with 4000 atoms Performance: 11.563 ns/day, 2.076 hours/ns, 133.835 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0227 | 7.0227 | 7.0227 | 0.0 | 93.99 Neigh | 0.062556 | 0.062556 | 0.062556 | 0.0 | 0.84 Comm | 0.041019 | 0.041019 | 0.041019 | 0.0 | 0.55 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28569 | 0.28569 | 0.28569 | 0.0 | 3.82 Other | | 0.0599 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5784 ave 5784 max 5784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254776 ave 254776 max 254776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254776 Ave neighs/atom = 63.694 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.4444671596, Press = -0.429217387717895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7798.7804 -7798.7804 -7971.466 -7971.466 334.07188 334.07188 121582.71 121582.71 -488.07011 -488.07011 32000 -7803.2822 -7803.2822 -7975.7258 -7975.7258 333.6037 333.6037 121360.32 121360.32 354.76384 354.76384 Loop time of 6.26319 on 1 procs for 1000 steps with 4000 atoms Performance: 13.795 ns/day, 1.740 hours/ns, 159.663 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9405 | 5.9405 | 5.9405 | 0.0 | 94.85 Neigh | 0.060346 | 0.060346 | 0.060346 | 0.0 | 0.96 Comm | 0.040644 | 0.040644 | 0.040644 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20203 | 0.20203 | 0.20203 | 0.0 | 3.23 Other | | 0.0196 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5749 ave 5749 max 5749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254346 ave 254346 max 254346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254346 Ave neighs/atom = 63.5865 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.427888963795, Press = 0.969455875146968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7803.2822 -7803.2822 -7975.7258 -7975.7258 333.6037 333.6037 121360.32 121360.32 354.76384 354.76384 33000 -7802.0101 -7802.0101 -7971.6548 -7971.6548 328.18917 328.18917 121535.87 121535.87 -212.3932 -212.3932 Loop time of 6.92521 on 1 procs for 1000 steps with 4000 atoms Performance: 12.476 ns/day, 1.924 hours/ns, 144.400 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5997 | 6.5997 | 6.5997 | 0.0 | 95.30 Neigh | 0.040661 | 0.040661 | 0.040661 | 0.0 | 0.59 Comm | 0.081159 | 0.081159 | 0.081159 | 0.0 | 1.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18382 | 0.18382 | 0.18382 | 0.0 | 2.65 Other | | 0.01984 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5791 ave 5791 max 5791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254734 ave 254734 max 254734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254734 Ave neighs/atom = 63.6835 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.425606961698, Press = -0.314376471925881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7802.0101 -7802.0101 -7971.6548 -7971.6548 328.18917 328.18917 121535.87 121535.87 -212.3932 -212.3932 34000 -7804.2124 -7804.2124 -7975.2194 -7975.2194 330.82459 330.82459 121426.47 121426.47 72.198901 72.198901 Loop time of 6.46323 on 1 procs for 1000 steps with 4000 atoms Performance: 13.368 ns/day, 1.795 hours/ns, 154.721 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0559 | 6.0559 | 6.0559 | 0.0 | 93.70 Neigh | 0.042409 | 0.042409 | 0.042409 | 0.0 | 0.66 Comm | 0.041214 | 0.041214 | 0.041214 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30387 | 0.30387 | 0.30387 | 0.0 | 4.70 Other | | 0.01979 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5760 ave 5760 max 5760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254548 ave 254548 max 254548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254548 Ave neighs/atom = 63.637 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.38013483179, Press = 0.0307213926406753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7804.2124 -7804.2124 -7975.2194 -7975.2194 330.82459 330.82459 121426.47 121426.47 72.198901 72.198901 35000 -7799.5772 -7799.5772 -7972.3194 -7972.3194 334.18163 334.18163 121510.88 121510.88 -204.48217 -204.48217 Loop time of 7.57918 on 1 procs for 1000 steps with 4000 atoms Performance: 11.400 ns/day, 2.105 hours/ns, 131.940 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1589 | 7.1589 | 7.1589 | 0.0 | 94.45 Neigh | 0.05717 | 0.05717 | 0.05717 | 0.0 | 0.75 Comm | 0.080339 | 0.080339 | 0.080339 | 0.0 | 1.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24282 | 0.24282 | 0.24282 | 0.0 | 3.20 Other | | 0.03991 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254734 ave 254734 max 254734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254734 Ave neighs/atom = 63.6835 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.383943632148, Press = 0.162372705767523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7799.5772 -7799.5772 -7972.3194 -7972.3194 334.18163 334.18163 121510.88 121510.88 -204.48217 -204.48217 36000 -7797.8244 -7797.8244 -7973.1158 -7973.1158 339.11319 339.11319 121417.43 121417.43 317.85946 317.85946 Loop time of 6.72395 on 1 procs for 1000 steps with 4000 atoms Performance: 12.850 ns/day, 1.868 hours/ns, 148.722 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4157 | 6.4157 | 6.4157 | 0.0 | 95.42 Neigh | 0.038732 | 0.038732 | 0.038732 | 0.0 | 0.58 Comm | 0.040553 | 0.040553 | 0.040553 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20914 | 0.20914 | 0.20914 | 0.0 | 3.11 Other | | 0.01979 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5759 ave 5759 max 5759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254026 ave 254026 max 254026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254026 Ave neighs/atom = 63.5065 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.379701287093, Press = -0.192336317804086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7797.8244 -7797.8244 -7973.1158 -7973.1158 339.11319 339.11319 121417.43 121417.43 317.85946 317.85946 37000 -7802.5488 -7802.5488 -7971.1659 -7971.1659 326.20136 326.20136 121576.87 121576.87 -365.06303 -365.06303 Loop time of 7.91951 on 1 procs for 1000 steps with 4000 atoms Performance: 10.910 ns/day, 2.200 hours/ns, 126.270 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4555 | 7.4555 | 7.4555 | 0.0 | 94.14 Neigh | 0.039367 | 0.039367 | 0.039367 | 0.0 | 0.50 Comm | 0.040928 | 0.040928 | 0.040928 | 0.0 | 0.52 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.36404 | 0.36404 | 0.36404 | 0.0 | 4.60 Other | | 0.01964 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5786 ave 5786 max 5786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254298 ave 254298 max 254298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254298 Ave neighs/atom = 63.5745 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.400091341079, Press = 0.191201254832585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7802.5488 -7802.5488 -7971.1659 -7971.1659 326.20136 326.20136 121576.87 121576.87 -365.06303 -365.06303 38000 -7794.1312 -7794.1312 -7970.3527 -7970.3527 340.91233 340.91233 121439.1 121439.1 348.46045 348.46045 Loop time of 6.24754 on 1 procs for 1000 steps with 4000 atoms Performance: 13.829 ns/day, 1.735 hours/ns, 160.063 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9268 | 5.9268 | 5.9268 | 0.0 | 94.87 Neigh | 0.041679 | 0.041679 | 0.041679 | 0.0 | 0.67 Comm | 0.041329 | 0.041329 | 0.041329 | 0.0 | 0.66 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.21786 | 0.21786 | 0.21786 | 0.0 | 3.49 Other | | 0.01983 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5792 ave 5792 max 5792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254802 ave 254802 max 254802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254802 Ave neighs/atom = 63.7005 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.413943615346, Press = 0.292265507289328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7794.1312 -7794.1312 -7970.3527 -7970.3527 340.91233 340.91233 121439.1 121439.1 348.46045 348.46045 39000 -7798.335 -7798.335 -7970.3639 -7970.3639 332.80169 332.80169 121488.81 121488.81 8.5790003 8.5790003 Loop time of 6.16411 on 1 procs for 1000 steps with 4000 atoms Performance: 14.017 ns/day, 1.712 hours/ns, 162.229 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7793 | 5.7793 | 5.7793 | 0.0 | 93.76 Neigh | 0.05925 | 0.05925 | 0.05925 | 0.0 | 0.96 Comm | 0.081336 | 0.081336 | 0.081336 | 0.0 | 1.32 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.22437 | 0.22437 | 0.22437 | 0.0 | 3.64 Other | | 0.0198 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254054 ave 254054 max 254054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254054 Ave neighs/atom = 63.5135 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.411140841915, Press = -0.447132563294322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7798.335 -7798.335 -7970.3639 -7970.3639 332.80169 332.80169 121488.81 121488.81 8.5790003 8.5790003 40000 -7798.2205 -7798.2205 -7972.3899 -7972.3899 336.94259 336.94259 121503.08 121503.08 -88.459422 -88.459422 Loop time of 7.26431 on 1 procs for 1000 steps with 4000 atoms Performance: 11.894 ns/day, 2.018 hours/ns, 137.659 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8783 | 6.8783 | 6.8783 | 0.0 | 94.69 Neigh | 0.06126 | 0.06126 | 0.06126 | 0.0 | 0.84 Comm | 0.081086 | 0.081086 | 0.081086 | 0.0 | 1.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20361 | 0.20361 | 0.20361 | 0.0 | 2.80 Other | | 0.03997 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5801 ave 5801 max 5801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254596 ave 254596 max 254596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254596 Ave neighs/atom = 63.649 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.3972770055, Press = 0.108499090968222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7798.2205 -7798.2205 -7972.3899 -7972.3899 336.94259 336.94259 121503.08 121503.08 -88.459422 -88.459422 41000 -7793.4612 -7793.4612 -7967.7726 -7967.7726 337.21714 337.21714 121535.78 121535.78 33.713297 33.713297 Loop time of 7.64775 on 1 procs for 1000 steps with 4000 atoms Performance: 11.297 ns/day, 2.124 hours/ns, 130.757 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1855 | 7.1855 | 7.1855 | 0.0 | 93.96 Neigh | 0.097247 | 0.097247 | 0.097247 | 0.0 | 1.27 Comm | 0.081058 | 0.081058 | 0.081058 | 0.0 | 1.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24406 | 0.24406 | 0.24406 | 0.0 | 3.19 Other | | 0.03989 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254158 ave 254158 max 254158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254158 Ave neighs/atom = 63.5395 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.419112401194, Press = -0.0453650366223191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7793.4612 -7793.4612 -7967.7726 -7967.7726 337.21714 337.21714 121535.78 121535.78 33.713297 33.713297 42000 -7799.1551 -7799.1551 -7972.2191 -7972.2191 334.80411 334.80411 121494.06 121494.06 31.987897 31.987897 Loop time of 6.92186 on 1 procs for 1000 steps with 4000 atoms Performance: 12.482 ns/day, 1.923 hours/ns, 144.470 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5466 | 6.5466 | 6.5466 | 0.0 | 94.58 Neigh | 0.079581 | 0.079581 | 0.079581 | 0.0 | 1.15 Comm | 0.070939 | 0.070939 | 0.070939 | 0.0 | 1.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18474 | 0.18474 | 0.18474 | 0.0 | 2.67 Other | | 0.03993 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5769 ave 5769 max 5769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254716 ave 254716 max 254716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254716 Ave neighs/atom = 63.679 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.385774357835, Press = -0.336433784776658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7799.1551 -7799.1551 -7972.2191 -7972.2191 334.80411 334.80411 121494.06 121494.06 31.987897 31.987897 43000 -7796.211 -7796.211 -7972.8946 -7972.8946 341.80651 341.80651 121494.86 121494.86 -30.384127 -30.384127 Loop time of 6.99644 on 1 procs for 1000 steps with 4000 atoms Performance: 12.349 ns/day, 1.943 hours/ns, 142.930 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5749 | 6.5749 | 6.5749 | 0.0 | 93.98 Neigh | 0.056992 | 0.056992 | 0.056992 | 0.0 | 0.81 Comm | 0.10082 | 0.10082 | 0.10082 | 0.0 | 1.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24364 | 0.24364 | 0.24364 | 0.0 | 3.48 Other | | 0.02002 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5778 ave 5778 max 5778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254208 ave 254208 max 254208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254208 Ave neighs/atom = 63.552 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.384808501544, Press = 0.220909033864942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7796.211 -7796.211 -7972.8946 -7972.8946 341.80651 341.80651 121494.86 121494.86 -30.384127 -30.384127 44000 -7801.1217 -7801.1217 -7973.9697 -7973.9697 334.38622 334.38622 121469.46 121469.46 12.837008 12.837008 Loop time of 6.45059 on 1 procs for 1000 steps with 4000 atoms Performance: 13.394 ns/day, 1.792 hours/ns, 155.025 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1426 | 6.1426 | 6.1426 | 0.0 | 95.22 Neigh | 0.042789 | 0.042789 | 0.042789 | 0.0 | 0.66 Comm | 0.041252 | 0.041252 | 0.041252 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20405 | 0.20405 | 0.20405 | 0.0 | 3.16 Other | | 0.01992 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5799 ave 5799 max 5799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254156 ave 254156 max 254156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254156 Ave neighs/atom = 63.539 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.405288999738, Press = -0.349873894671578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7801.1217 -7801.1217 -7973.9697 -7973.9697 334.38622 334.38622 121469.46 121469.46 12.837008 12.837008 45000 -7796.1266 -7796.1266 -7971.2662 -7971.2662 338.81941 338.81941 121392.5 121392.5 380.12458 380.12458 Loop time of 6.19331 on 1 procs for 1000 steps with 4000 atoms Performance: 13.951 ns/day, 1.720 hours/ns, 161.465 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9011 | 5.9011 | 5.9011 | 0.0 | 95.28 Neigh | 0.042988 | 0.042988 | 0.042988 | 0.0 | 0.69 Comm | 0.041744 | 0.041744 | 0.041744 | 0.0 | 0.67 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18741 | 0.18741 | 0.18741 | 0.0 | 3.03 Other | | 0.02007 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5775 ave 5775 max 5775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253984 ave 253984 max 253984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253984 Ave neighs/atom = 63.496 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.419898316216, Press = -0.100410844253828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7796.1266 -7796.1266 -7971.2662 -7971.2662 338.81941 338.81941 121392.5 121392.5 380.12458 380.12458 46000 -7796.3328 -7796.3328 -7969.318 -7969.318 334.65155 334.65155 121559.21 121559.21 -220.70422 -220.70422 Loop time of 7.127 on 1 procs for 1000 steps with 4000 atoms Performance: 12.123 ns/day, 1.980 hours/ns, 140.312 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.69 | 6.69 | 6.69 | 0.0 | 93.87 Neigh | 0.092028 | 0.092028 | 0.092028 | 0.0 | 1.29 Comm | 0.040995 | 0.040995 | 0.040995 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28415 | 0.28415 | 0.28415 | 0.0 | 3.99 Other | | 0.01983 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5792 ave 5792 max 5792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254944 ave 254944 max 254944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254944 Ave neighs/atom = 63.736 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.412120115267, Press = 0.147511464843761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7796.3328 -7796.3328 -7969.318 -7969.318 334.65155 334.65155 121559.21 121559.21 -220.70422 -220.70422 47000 -7803.3012 -7803.3012 -7976.8884 -7976.8884 335.81636 335.81636 121541.22 121541.22 -654.58528 -654.58528 Loop time of 6.31166 on 1 procs for 1000 steps with 4000 atoms Performance: 13.689 ns/day, 1.753 hours/ns, 158.437 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9248 | 5.9248 | 5.9248 | 0.0 | 93.87 Neigh | 0.082603 | 0.082603 | 0.082603 | 0.0 | 1.31 Comm | 0.040993 | 0.040993 | 0.040993 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2233 | 0.2233 | 0.2233 | 0.0 | 3.54 Other | | 0.03989 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5776 ave 5776 max 5776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254940 ave 254940 max 254940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254940 Ave neighs/atom = 63.735 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.365741649448, Press = 0.492341696986864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7803.3012 -7803.3012 -7976.8884 -7976.8884 335.81636 335.81636 121541.22 121541.22 -654.58528 -654.58528 48000 -7802.281 -7802.281 -7971.7927 -7971.7927 327.93179 327.93179 121264.18 121264.18 1122.7306 1122.7306 Loop time of 6.72234 on 1 procs for 1000 steps with 4000 atoms Performance: 12.853 ns/day, 1.867 hours/ns, 148.758 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3963 | 6.3963 | 6.3963 | 0.0 | 95.15 Neigh | 0.041221 | 0.041221 | 0.041221 | 0.0 | 0.61 Comm | 0.041291 | 0.041291 | 0.041291 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22334 | 0.22334 | 0.22334 | 0.0 | 3.32 Other | | 0.02013 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5794 ave 5794 max 5794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255326 ave 255326 max 255326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255326 Ave neighs/atom = 63.8315 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.396066423117, Press = -0.101574967919719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7802.281 -7802.281 -7971.7927 -7971.7927 327.93179 327.93179 121264.18 121264.18 1122.7306 1122.7306 49000 -7800.5602 -7800.5602 -7973.1495 -7973.1495 333.88568 333.88568 121567.26 121567.26 -397.08668 -397.08668 Loop time of 6.19085 on 1 procs for 1000 steps with 4000 atoms Performance: 13.956 ns/day, 1.720 hours/ns, 161.529 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8404 | 5.8404 | 5.8404 | 0.0 | 94.34 Neigh | 0.041471 | 0.041471 | 0.041471 | 0.0 | 0.67 Comm | 0.04247 | 0.04247 | 0.04247 | 0.0 | 0.69 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24648 | 0.24648 | 0.24648 | 0.0 | 3.98 Other | | 0.01998 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5775 ave 5775 max 5775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254164 ave 254164 max 254164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254164 Ave neighs/atom = 63.541 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.366882192374, Press = -0.150151620314981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7800.5602 -7800.5602 -7973.1495 -7973.1495 333.88568 333.88568 121567.26 121567.26 -397.08668 -397.08668 50000 -7804.2886 -7804.2886 -7975.5336 -7975.5336 331.28495 331.28495 121442.83 121442.83 -46.827102 -46.827102 Loop time of 7.22062 on 1 procs for 1000 steps with 4000 atoms Performance: 11.966 ns/day, 2.006 hours/ns, 138.492 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8461 | 6.8461 | 6.8461 | 0.0 | 94.81 Neigh | 0.05813 | 0.05813 | 0.05813 | 0.0 | 0.81 Comm | 0.041314 | 0.041314 | 0.041314 | 0.0 | 0.57 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25302 | 0.25302 | 0.25302 | 0.0 | 3.50 Other | | 0.02202 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5793 ave 5793 max 5793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254656 ave 254656 max 254656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254656 Ave neighs/atom = 63.664 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.390018842408, Press = 0.344381787300092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7804.2886 -7804.2886 -7975.5336 -7975.5336 331.28495 331.28495 121442.83 121442.83 -46.827102 -46.827102 51000 -7796.5731 -7796.5731 -7973.4144 -7973.4144 342.11148 342.11148 121387.07 121387.07 456.19922 456.19922 Loop time of 7.79047 on 1 procs for 1000 steps with 4000 atoms Performance: 11.090 ns/day, 2.164 hours/ns, 128.362 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4449 | 7.4449 | 7.4449 | 0.0 | 95.56 Neigh | 0.040316 | 0.040316 | 0.040316 | 0.0 | 0.52 Comm | 0.061302 | 0.061302 | 0.061302 | 0.0 | 0.79 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18396 | 0.18396 | 0.18396 | 0.0 | 2.36 Other | | 0.05998 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5770 ave 5770 max 5770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254174 ave 254174 max 254174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254174 Ave neighs/atom = 63.5435 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.374151177507, Press = -0.353371464871131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7796.5731 -7796.5731 -7973.4144 -7973.4144 342.11148 342.11148 121387.07 121387.07 456.19922 456.19922 52000 -7803.5894 -7803.5894 -7975.2619 -7975.2619 332.11209 332.11209 121625.65 121625.65 -717.5933 -717.5933 Loop time of 7.15636 on 1 procs for 1000 steps with 4000 atoms Performance: 12.073 ns/day, 1.988 hours/ns, 139.736 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7093 | 6.7093 | 6.7093 | 0.0 | 93.75 Neigh | 0.041571 | 0.041571 | 0.041571 | 0.0 | 0.58 Comm | 0.14143 | 0.14143 | 0.14143 | 0.0 | 1.98 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22446 | 0.22446 | 0.22446 | 0.0 | 3.14 Other | | 0.03955 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5778 ave 5778 max 5778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254612 ave 254612 max 254612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254612 Ave neighs/atom = 63.653 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.396607280896, Press = 0.0925920361306411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7803.5894 -7803.5894 -7975.2619 -7975.2619 332.11209 332.11209 121625.65 121625.65 -717.5933 -717.5933 53000 -7803.2593 -7803.2593 -7974.8348 -7974.8348 331.92444 331.92444 121205.67 121205.67 1238.678 1238.678 Loop time of 7.33638 on 1 procs for 1000 steps with 4000 atoms Performance: 11.777 ns/day, 2.038 hours/ns, 136.307 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9268 | 6.9268 | 6.9268 | 0.0 | 94.42 Neigh | 0.058843 | 0.058843 | 0.058843 | 0.0 | 0.80 Comm | 0.098106 | 0.098106 | 0.098106 | 0.0 | 1.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23285 | 0.23285 | 0.23285 | 0.0 | 3.17 Other | | 0.0197 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5793 ave 5793 max 5793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254568 ave 254568 max 254568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254568 Ave neighs/atom = 63.642 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.388483548496, Press = 0.261477175484118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7803.2593 -7803.2593 -7974.8348 -7974.8348 331.92444 331.92444 121205.67 121205.67 1238.678 1238.678 54000 -7800.8259 -7800.8259 -7975.8785 -7975.8785 338.651 338.651 121543.11 121543.11 -444.4412 -444.4412 Loop time of 6.7766 on 1 procs for 1000 steps with 4000 atoms Performance: 12.750 ns/day, 1.882 hours/ns, 147.567 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4466 | 6.4466 | 6.4466 | 0.0 | 95.13 Neigh | 0.061021 | 0.061021 | 0.061021 | 0.0 | 0.90 Comm | 0.041106 | 0.041106 | 0.041106 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20797 | 0.20797 | 0.20797 | 0.0 | 3.07 Other | | 0.01984 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5789 ave 5789 max 5789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253714 ave 253714 max 253714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253714 Ave neighs/atom = 63.4285 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.384449950232, Press = -0.0490052750629843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7800.8259 -7800.8259 -7975.8785 -7975.8785 338.651 338.651 121543.11 121543.11 -444.4412 -444.4412 55000 -7801.6189 -7801.6189 -7975.0635 -7975.0635 335.5403 335.5403 121418.35 121418.35 249.77359 249.77359 Loop time of 6.94249 on 1 procs for 1000 steps with 4000 atoms Performance: 12.445 ns/day, 1.928 hours/ns, 144.041 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4544 | 6.4544 | 6.4544 | 0.0 | 92.97 Neigh | 0.08169 | 0.08169 | 0.08169 | 0.0 | 1.18 Comm | 0.061426 | 0.061426 | 0.061426 | 0.0 | 0.88 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.28486 | 0.28486 | 0.28486 | 0.0 | 4.10 Other | | 0.06001 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5783 ave 5783 max 5783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254400 ave 254400 max 254400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254400 Ave neighs/atom = 63.6 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.388693556328, Press = 0.251770586037628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7801.6189 -7801.6189 -7975.0635 -7975.0635 335.5403 335.5403 121418.35 121418.35 249.77359 249.77359 56000 -7796.762 -7796.762 -7971.435 -7971.435 337.91685 337.91685 121527.97 121527.97 -140.63954 -140.63954 Loop time of 7.16356 on 1 procs for 1000 steps with 4000 atoms Performance: 12.061 ns/day, 1.990 hours/ns, 139.595 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8145 | 6.8145 | 6.8145 | 0.0 | 95.13 Neigh | 0.0622 | 0.0622 | 0.0622 | 0.0 | 0.87 Comm | 0.041563 | 0.041563 | 0.041563 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22539 | 0.22539 | 0.22539 | 0.0 | 3.15 Other | | 0.01988 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254340 ave 254340 max 254340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254340 Ave neighs/atom = 63.585 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.380754155157, Press = -0.0917307911218349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7796.762 -7796.762 -7971.435 -7971.435 337.91685 337.91685 121527.97 121527.97 -140.63954 -140.63954 57000 -7800.4812 -7800.4812 -7972.8816 -7972.8816 333.52032 333.52032 121421.11 121421.11 291.6424 291.6424 Loop time of 6.97685 on 1 procs for 1000 steps with 4000 atoms Performance: 12.384 ns/day, 1.938 hours/ns, 143.331 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6496 | 6.6496 | 6.6496 | 0.0 | 95.31 Neigh | 0.062086 | 0.062086 | 0.062086 | 0.0 | 0.89 Comm | 0.041089 | 0.041089 | 0.041089 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20404 | 0.20404 | 0.20404 | 0.0 | 2.92 Other | | 0.02002 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5784 ave 5784 max 5784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254256 ave 254256 max 254256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254256 Ave neighs/atom = 63.564 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.391910436649, Press = 0.195362195813216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7800.4812 -7800.4812 -7972.8816 -7972.8816 333.52032 333.52032 121421.11 121421.11 291.6424 291.6424 58000 -7795.6813 -7795.6813 -7974.3617 -7974.3617 345.66936 345.66936 121485.95 121485.95 -50.826022 -50.826022 Loop time of 6.54827 on 1 procs for 1000 steps with 4000 atoms Performance: 13.194 ns/day, 1.819 hours/ns, 152.712 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1845 | 6.1845 | 6.1845 | 0.0 | 94.44 Neigh | 0.058732 | 0.058732 | 0.058732 | 0.0 | 0.90 Comm | 0.041106 | 0.041106 | 0.041106 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22381 | 0.22381 | 0.22381 | 0.0 | 3.42 Other | | 0.0401 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5802 ave 5802 max 5802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255184 ave 255184 max 255184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255184 Ave neighs/atom = 63.796 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.374271133561, Press = -0.755041977135973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7795.6813 -7795.6813 -7974.3617 -7974.3617 345.66936 345.66936 121485.95 121485.95 -50.826022 -50.826022 59000 -7801.0025 -7801.0025 -7970.8616 -7970.8616 328.60413 328.60413 121574.47 121574.47 -366.33812 -366.33812 Loop time of 6.79013 on 1 procs for 1000 steps with 4000 atoms Performance: 12.724 ns/day, 1.886 hours/ns, 147.273 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.437 | 6.437 | 6.437 | 0.0 | 94.80 Neigh | 0.037922 | 0.037922 | 0.037922 | 0.0 | 0.56 Comm | 0.061165 | 0.061165 | 0.061165 | 0.0 | 0.90 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.23429 | 0.23429 | 0.23429 | 0.0 | 3.45 Other | | 0.0197 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5781 ave 5781 max 5781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254756 ave 254756 max 254756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254756 Ave neighs/atom = 63.689 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.37935831096, Press = 0.234110040065849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7801.0025 -7801.0025 -7970.8616 -7970.8616 328.60413 328.60413 121574.47 121574.47 -366.33812 -366.33812 60000 -7795.3911 -7795.3911 -7968.0482 -7968.0482 334.01695 334.01695 121458.17 121458.17 450.53998 450.53998 Loop time of 6.5056 on 1 procs for 1000 steps with 4000 atoms Performance: 13.281 ns/day, 1.807 hours/ns, 153.714 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1441 | 6.1441 | 6.1441 | 0.0 | 94.44 Neigh | 0.077721 | 0.077721 | 0.077721 | 0.0 | 1.19 Comm | 0.041228 | 0.041228 | 0.041228 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20266 | 0.20266 | 0.20266 | 0.0 | 3.12 Other | | 0.03983 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5775 ave 5775 max 5775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254226 ave 254226 max 254226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254226 Ave neighs/atom = 63.5565 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.381515283739, Press = 0.074739433680281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7795.3911 -7795.3911 -7968.0482 -7968.0482 334.01695 334.01695 121458.17 121458.17 450.53998 450.53998 61000 -7802.3957 -7802.3957 -7975.6258 -7975.6258 335.12542 335.12542 121398.68 121398.68 263.72683 263.72683 Loop time of 7.85744 on 1 procs for 1000 steps with 4000 atoms Performance: 10.996 ns/day, 2.183 hours/ns, 127.268 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5039 | 7.5039 | 7.5039 | 0.0 | 95.50 Neigh | 0.039213 | 0.039213 | 0.039213 | 0.0 | 0.50 Comm | 0.040763 | 0.040763 | 0.040763 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23327 | 0.23327 | 0.23327 | 0.0 | 2.97 Other | | 0.04025 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5785 ave 5785 max 5785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254440 ave 254440 max 254440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254440 Ave neighs/atom = 63.61 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.372049045765, Press = -0.249190899297748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7802.3957 -7802.3957 -7975.6258 -7975.6258 335.12542 335.12542 121398.68 121398.68 263.72683 263.72683 62000 -7798.2397 -7798.2397 -7973.321 -7973.321 338.70653 338.70653 121509.61 121509.61 -62.461288 -62.461288 Loop time of 7.77353 on 1 procs for 1000 steps with 4000 atoms Performance: 11.115 ns/day, 2.159 hours/ns, 128.642 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3746 | 7.3746 | 7.3746 | 0.0 | 94.87 Neigh | 0.042419 | 0.042419 | 0.042419 | 0.0 | 0.55 Comm | 0.081404 | 0.081404 | 0.081404 | 0.0 | 1.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21511 | 0.21511 | 0.21511 | 0.0 | 2.77 Other | | 0.05999 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5785 ave 5785 max 5785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254576 ave 254576 max 254576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254576 Ave neighs/atom = 63.644 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.393216750798, Press = 0.4508206506769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7798.2397 -7798.2397 -7973.321 -7973.321 338.70653 338.70653 121509.61 121509.61 -62.461288 -62.461288 63000 -7807.5868 -7807.5868 -7974.5674 -7974.5674 323.03541 323.03541 121419.33 121419.33 3.2946423 3.2946423 Loop time of 6.28847 on 1 procs for 1000 steps with 4000 atoms Performance: 13.739 ns/day, 1.747 hours/ns, 159.021 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9129 | 5.9129 | 5.9129 | 0.0 | 94.03 Neigh | 0.041251 | 0.041251 | 0.041251 | 0.0 | 0.66 Comm | 0.041356 | 0.041356 | 0.041356 | 0.0 | 0.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23351 | 0.23351 | 0.23351 | 0.0 | 3.71 Other | | 0.05943 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5796 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254236 ave 254236 max 254236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254236 Ave neighs/atom = 63.559 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.394894928498, Press = -0.223692697517115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7807.5868 -7807.5868 -7974.5674 -7974.5674 323.03541 323.03541 121419.33 121419.33 3.2946423 3.2946423 64000 -7799.2483 -7799.2483 -7971.6683 -7971.6683 333.55813 333.55813 121561.68 121561.68 -333.28107 -333.28107 Loop time of 6.72504 on 1 procs for 1000 steps with 4000 atoms Performance: 12.848 ns/day, 1.868 hours/ns, 148.698 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.398 | 6.398 | 6.398 | 0.0 | 95.14 Neigh | 0.04011 | 0.04011 | 0.04011 | 0.0 | 0.60 Comm | 0.041579 | 0.041579 | 0.041579 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22529 | 0.22529 | 0.22529 | 0.0 | 3.35 Other | | 0.01997 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5778 ave 5778 max 5778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254656 ave 254656 max 254656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254656 Ave neighs/atom = 63.664 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.378533876037, Press = 0.286108147430275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7799.2483 -7799.2483 -7971.6683 -7971.6683 333.55813 333.55813 121561.68 121561.68 -333.28107 -333.28107 65000 -7801.9937 -7801.9937 -7972.397 -7972.397 329.65672 329.65672 121389.34 121389.34 405.02635 405.02635 Loop time of 6.44071 on 1 procs for 1000 steps with 4000 atoms Performance: 13.415 ns/day, 1.789 hours/ns, 155.262 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1144 | 6.1144 | 6.1144 | 0.0 | 94.93 Neigh | 0.042148 | 0.042148 | 0.042148 | 0.0 | 0.65 Comm | 0.041218 | 0.041218 | 0.041218 | 0.0 | 0.64 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.22322 | 0.22322 | 0.22322 | 0.0 | 3.47 Other | | 0.01972 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254434 ave 254434 max 254434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254434 Ave neighs/atom = 63.6085 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.382421321455, Press = -0.102857841494046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7801.9937 -7801.9937 -7972.397 -7972.397 329.65672 329.65672 121389.34 121389.34 405.02635 405.02635 66000 -7797.6862 -7797.6862 -7970.1123 -7970.1123 333.57 333.57 121677.59 121677.59 -662.12788 -662.12788 Loop time of 6.2373 on 1 procs for 1000 steps with 4000 atoms Performance: 13.852 ns/day, 1.733 hours/ns, 160.326 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8933 | 5.8933 | 5.8933 | 0.0 | 94.48 Neigh | 0.03875 | 0.03875 | 0.03875 | 0.0 | 0.62 Comm | 0.08142 | 0.08142 | 0.08142 | 0.0 | 1.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20405 | 0.20405 | 0.20405 | 0.0 | 3.27 Other | | 0.01975 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254388 ave 254388 max 254388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254388 Ave neighs/atom = 63.597 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.376623826365, Press = -0.340091572842435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7797.6862 -7797.6862 -7970.1123 -7970.1123 333.57 333.57 121677.59 121677.59 -662.12788 -662.12788 67000 -7800.3358 -7800.3358 -7974.9672 -7974.9672 337.83633 337.83633 121370.44 121370.44 407.41645 407.41645 Loop time of 6.83004 on 1 procs for 1000 steps with 4000 atoms Performance: 12.650 ns/day, 1.897 hours/ns, 146.412 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.516 | 6.516 | 6.516 | 0.0 | 95.40 Neigh | 0.040454 | 0.040454 | 0.040454 | 0.0 | 0.59 Comm | 0.041217 | 0.041217 | 0.041217 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21252 | 0.21252 | 0.21252 | 0.0 | 3.11 Other | | 0.01986 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5764 ave 5764 max 5764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254124 ave 254124 max 254124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254124 Ave neighs/atom = 63.531 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.363138124613, Press = 0.221544154595026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7800.3358 -7800.3358 -7974.9672 -7974.9672 337.83633 337.83633 121370.44 121370.44 407.41645 407.41645 68000 -7797.4336 -7797.4336 -7973.2722 -7973.2722 340.17183 340.17183 121447.16 121447.16 194.17023 194.17023 Loop time of 6.6222 on 1 procs for 1000 steps with 4000 atoms Performance: 13.047 ns/day, 1.839 hours/ns, 151.007 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2859 | 6.2859 | 6.2859 | 0.0 | 94.92 Neigh | 0.031739 | 0.031739 | 0.031739 | 0.0 | 0.48 Comm | 0.081461 | 0.081461 | 0.081461 | 0.0 | 1.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.18313 | 0.18313 | 0.18313 | 0.0 | 2.77 Other | | 0.03993 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5796 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254948 ave 254948 max 254948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254948 Ave neighs/atom = 63.737 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 121481.385515271 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0