# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.565626531839371*${_u_distance} variable latticeconst_converted equal 3.565626531839371*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56562653183937 Lattice spacing in x,y,z = 3.5656265 3.5656265 3.5656265 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.656265 35.656265 35.656265) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_003 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45332.2795258328 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45332.2795258328/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45332.2795258328/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45332.2795258328/(1*1*${_u_distance}) variable V0_metal equal 45332.2795258328/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45332.2795258328*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45332.2795258328 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58681.69 -58681.69 -58964.114 -58964.114 273.15 273.15 45332.28 45332.28 6654.542 6654.542 1000 -58373.348 -58373.348 -58664.896 -58664.896 281.97472 281.97472 45519.143 45519.143 3470.5196 3470.5196 Loop time of 74.2265 on 1 procs for 1000 steps with 8000 atoms Performance: 1.164 ns/day, 20.618 hours/ns, 13.472 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 | 73.653 | 73.653 | 73.653 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13822 | 0.13822 | 0.13822 | 0.0 | 0.19 Output | 5.43e-05 | 5.43e-05 | 5.43e-05 | 0.0 | 0.00 Modify | 0.40229 | 0.40229 | 0.40229 | 0.0 | 0.54 Other | | 0.03304 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000.0 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58373.348 -58373.348 -58664.896 -58664.896 281.97472 281.97472 45519.143 45519.143 3470.5196 3470.5196 2000 -58402.314 -58402.314 -58678.854 -58678.854 267.45988 267.45988 45525.443 45525.443 1781.1586 1781.1586 Loop time of 79.3773 on 1 procs for 1000 steps with 8000 atoms Performance: 1.088 ns/day, 22.049 hours/ns, 12.598 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.838 | 78.838 | 78.838 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060999 | 0.060999 | 0.060999 | 0.0 | 0.08 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.40556 | 0.40556 | 0.40556 | 0.0 | 0.51 Other | | 0.07307 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695520.0 ave 695520 max 695520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695520 Ave neighs/atom = 86.940000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58402.314 -58402.314 -58678.854 -58678.854 267.45988 267.45988 45525.443 45525.443 1781.1586 1781.1586 3000 -58390.533 -58390.533 -58671.113 -58671.113 271.36696 271.36696 45538.909 45538.909 704.69406 704.69406 Loop time of 77.2495 on 1 procs for 1000 steps with 8000 atoms Performance: 1.118 ns/day, 21.458 hours/ns, 12.945 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.643 | 76.643 | 76.643 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 0.13 Output | 5.38e-05 | 5.38e-05 | 5.38e-05 | 0.0 | 0.00 Modify | 0.43221 | 0.43221 | 0.43221 | 0.0 | 0.56 Other | | 0.07376 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695142.0 ave 695142 max 695142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695142 Ave neighs/atom = 86.892750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58390.533 -58390.533 -58671.113 -58671.113 271.36696 271.36696 45538.909 45538.909 704.69406 704.69406 4000 -58392.754 -58392.754 -58681.463 -58681.463 279.22917 279.22917 45543.394 45543.394 120.65746 120.65746 Loop time of 78.333 on 1 procs for 1000 steps with 8000 atoms Performance: 1.103 ns/day, 21.759 hours/ns, 12.766 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.659 | 77.659 | 77.659 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11894 | 0.11894 | 0.11894 | 0.0 | 0.15 Output | 5.47e-05 | 5.47e-05 | 5.47e-05 | 0.0 | 0.00 Modify | 0.50219 | 0.50219 | 0.50219 | 0.0 | 0.64 Other | | 0.05331 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695566.0 ave 695566 max 695566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695566 Ave neighs/atom = 86.945750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58392.754 -58392.754 -58681.463 -58681.463 279.22917 279.22917 45543.394 45543.394 120.65746 120.65746 5000 -58397.523 -58397.523 -58681.65 -58681.65 274.79712 274.79712 45548.535 45548.535 -381.52194 -381.52194 Loop time of 78.8419 on 1 procs for 1000 steps with 8000 atoms Performance: 1.096 ns/day, 21.901 hours/ns, 12.684 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.267 | 78.267 | 78.267 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078801 | 0.078801 | 0.078801 | 0.0 | 0.10 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.44916 | 0.44916 | 0.44916 | 0.0 | 0.57 Other | | 0.04688 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695028.0 ave 695028 max 695028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695028 Ave neighs/atom = 86.878500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.535612795342, Press = -681.138914102222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58397.523 -58397.523 -58681.65 -58681.65 274.79712 274.79712 45548.535 45548.535 -381.52194 -381.52194 6000 -58388.414 -58388.414 -58673.676 -58673.676 275.89507 275.89507 45572.005 45572.005 -2140.8562 -2140.8562 Loop time of 78.2779 on 1 procs for 1000 steps with 8000 atoms Performance: 1.104 ns/day, 21.744 hours/ns, 12.775 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.712 | 77.712 | 77.712 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074167 | 0.074167 | 0.074167 | 0.0 | 0.09 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.42485 | 0.42485 | 0.42485 | 0.0 | 0.54 Other | | 0.06717 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694950.0 ave 694950 max 694950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694950 Ave neighs/atom = 86.868750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.817793154313, Press = -92.7569410657812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58388.414 -58388.414 -58673.676 -58673.676 275.89507 275.89507 45572.005 45572.005 -2140.8562 -2140.8562 7000 -58398.621 -58398.621 -58680.583 -58680.583 272.70394 272.70394 45573.357 45573.357 -2605.1552 -2605.1552 Loop time of 77.2459 on 1 procs for 1000 steps with 8000 atoms Performance: 1.119 ns/day, 21.457 hours/ns, 12.946 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.568 | 76.568 | 76.568 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13597 | 0.13597 | 0.13597 | 0.0 | 0.18 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.4881 | 0.4881 | 0.4881 | 0.0 | 0.63 Other | | 0.05329 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694510.0 ave 694510 max 694510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694510 Ave neighs/atom = 86.813750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.004899423598, Press = -36.3887274572249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58398.621 -58398.621 -58680.583 -58680.583 272.70394 272.70394 45573.357 45573.357 -2605.1552 -2605.1552 8000 -58389.989 -58389.989 -58671.305 -58671.305 272.07853 272.07853 45568.561 45568.561 -1670.2733 -1670.2733 Loop time of 81.3819 on 1 procs for 1000 steps with 8000 atoms Performance: 1.062 ns/day, 22.606 hours/ns, 12.288 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.737 | 80.737 | 80.737 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060083 | 0.060083 | 0.060083 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.54936 | 0.54936 | 0.54936 | 0.0 | 0.68 Other | | 0.03531 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694110.0 ave 694110 max 694110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694110 Ave neighs/atom = 86.763750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.104643116583, Press = -11.1088873011316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58389.989 -58389.989 -58671.305 -58671.305 272.07853 272.07853 45568.561 45568.561 -1670.2733 -1670.2733 9000 -58395.012 -58395.012 -58676.61 -58676.61 272.35112 272.35112 45559.83 45559.83 -1188.7464 -1188.7464 Loop time of 77.0569 on 1 procs for 1000 steps with 8000 atoms Performance: 1.121 ns/day, 21.405 hours/ns, 12.977 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.456 | 76.456 | 76.456 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099287 | 0.099287 | 0.099287 | 0.0 | 0.13 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.46809 | 0.46809 | 0.46809 | 0.0 | 0.61 Other | | 0.03311 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694820.0 ave 694820 max 694820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694820 Ave neighs/atom = 86.852500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.0329216452, Press = -3.33005441920857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58395.012 -58395.012 -58676.61 -58676.61 272.35112 272.35112 45559.83 45559.83 -1188.7464 -1188.7464 10000 -58396.45 -58396.45 -58677.025 -58677.025 271.36097 271.36097 45559.451 45559.451 -1286.1453 -1286.1453 Loop time of 76.1624 on 1 procs for 1000 steps with 8000 atoms Performance: 1.134 ns/day, 21.156 hours/ns, 13.130 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.608 | 75.608 | 75.608 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10092 | 0.10092 | 0.10092 | 0.0 | 0.13 Output | 5.5e-05 | 5.5e-05 | 5.5e-05 | 0.0 | 0.00 Modify | 0.42082 | 0.42082 | 0.42082 | 0.0 | 0.55 Other | | 0.03287 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694414.0 ave 694414 max 694414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694414 Ave neighs/atom = 86.801750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.12487773936, Press = -1.06647914617181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58396.45 -58396.45 -58677.025 -58677.025 271.36097 271.36097 45559.451 45559.451 -1286.1453 -1286.1453 11000 -58390.248 -58390.248 -58675.05 -58675.05 275.4493 275.4493 45560.506 45560.506 -1026.3809 -1026.3809 Loop time of 74.2282 on 1 procs for 1000 steps with 8000 atoms Performance: 1.164 ns/day, 20.619 hours/ns, 13.472 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.595 | 73.595 | 73.595 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074957 | 0.074957 | 0.074957 | 0.0 | 0.10 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.52534 | 0.52534 | 0.52534 | 0.0 | 0.71 Other | | 0.03333 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694590.0 ave 694590 max 694590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694590 Ave neighs/atom = 86.823750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.006936266912, Press = 2.30318672582548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58390.248 -58390.248 -58675.05 -58675.05 275.4493 275.4493 45560.506 45560.506 -1026.3809 -1026.3809 12000 -58398.808 -58398.808 -58678.772 -58678.772 270.77119 270.77119 45555.887 45555.887 -881.24137 -881.24137 Loop time of 74.7969 on 1 procs for 1000 steps with 8000 atoms Performance: 1.155 ns/day, 20.777 hours/ns, 13.370 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.28 | 74.28 | 74.28 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089075 | 0.089075 | 0.089075 | 0.0 | 0.12 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.39202 | 0.39202 | 0.39202 | 0.0 | 0.52 Other | | 0.03566 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694698.0 ave 694698 max 694698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694698 Ave neighs/atom = 86.837250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.988847815068, Press = 7.02795949329618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58398.808 -58398.808 -58678.772 -58678.772 270.77119 270.77119 45555.887 45555.887 -881.24137 -881.24137 13000 -58392.096 -58392.096 -58670.272 -58670.272 269.04179 269.04179 45547.674 45547.674 136.44615 136.44615 Loop time of 80.1133 on 1 procs for 1000 steps with 8000 atoms Performance: 1.078 ns/day, 22.254 hours/ns, 12.482 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.507 | 79.507 | 79.507 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099333 | 0.099333 | 0.099333 | 0.0 | 0.12 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.45367 | 0.45367 | 0.45367 | 0.0 | 0.57 Other | | 0.05317 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694498.0 ave 694498 max 694498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694498 Ave neighs/atom = 86.812250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.890588856589, Press = 10.3505369031271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58392.096 -58392.096 -58670.272 -58670.272 269.04179 269.04179 45547.674 45547.674 136.44615 136.44615 14000 -58401.667 -58401.667 -58680.337 -58680.337 269.51882 269.51882 45536.585 45536.585 566.88423 566.88423 Loop time of 89.3528 on 1 procs for 1000 steps with 8000 atoms Performance: 0.967 ns/day, 24.820 hours/ns, 11.192 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.715 | 88.715 | 88.715 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099397 | 0.099397 | 0.099397 | 0.0 | 0.11 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.49931 | 0.49931 | 0.49931 | 0.0 | 0.56 Other | | 0.03865 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695054.0 ave 695054 max 695054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695054 Ave neighs/atom = 86.881750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.836737732927, Press = 4.73248020476936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58401.667 -58401.667 -58680.337 -58680.337 269.51882 269.51882 45536.585 45536.585 566.88423 566.88423 15000 -58393.246 -58393.246 -58679.636 -58679.636 276.98518 276.98518 45539.009 45539.009 613.53795 613.53795 Loop time of 88.2635 on 1 procs for 1000 steps with 8000 atoms Performance: 0.979 ns/day, 24.518 hours/ns, 11.330 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.655 | 87.655 | 87.655 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080609 | 0.080609 | 0.080609 | 0.0 | 0.09 Output | 6.84e-05 | 6.84e-05 | 6.84e-05 | 0.0 | 0.00 Modify | 0.48882 | 0.48882 | 0.48882 | 0.0 | 0.55 Other | | 0.03895 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694878.0 ave 694878 max 694878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694878 Ave neighs/atom = 86.859750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.795141256446, Press = 0.667451532665136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58393.246 -58393.246 -58679.636 -58679.636 276.98518 276.98518 45539.009 45539.009 613.53795 613.53795 16000 -58395.214 -58395.214 -58677.294 -58677.294 272.81655 272.81655 45538.015 45538.015 835.61172 835.61172 Loop time of 109.449 on 1 procs for 1000 steps with 8000 atoms Performance: 0.789 ns/day, 30.402 hours/ns, 9.137 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.62 | 108.62 | 108.62 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12038 | 0.12038 | 0.12038 | 0.0 | 0.11 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.65804 | 0.65804 | 0.65804 | 0.0 | 0.60 Other | | 0.05325 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695108.0 ave 695108 max 695108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695108 Ave neighs/atom = 86.888500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.801442291888, Press = 0.310205078248547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58395.214 -58395.214 -58677.294 -58677.294 272.81655 272.81655 45538.015 45538.015 835.61172 835.61172 17000 -58395.508 -58395.508 -58677.479 -58677.479 272.71109 272.71109 45532.434 45532.434 1237.2867 1237.2867 Loop time of 113.026 on 1 procs for 1000 steps with 8000 atoms Performance: 0.764 ns/day, 31.396 hours/ns, 8.848 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.2 | 112.2 | 112.2 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12666 | 0.12666 | 0.12666 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.63671 | 0.63671 | 0.63671 | 0.0 | 0.56 Other | | 0.05968 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695016.0 ave 695016 max 695016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695016 Ave neighs/atom = 86.877000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826096779943, Press = -0.50774840255542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58395.508 -58395.508 -58677.479 -58677.479 272.71109 272.71109 45532.434 45532.434 1237.2867 1237.2867 18000 -58392.147 -58392.147 -58677.441 -58677.441 275.92499 275.92499 45525.158 45525.158 2036.7946 2036.7946 Loop time of 111.269 on 1 procs for 1000 steps with 8000 atoms Performance: 0.776 ns/day, 30.908 hours/ns, 8.987 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.34 | 110.34 | 110.34 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.14 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.72675 | 0.72675 | 0.72675 | 0.0 | 0.65 Other | | 0.05308 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695222.0 ave 695222 max 695222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695222 Ave neighs/atom = 86.902750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.742390577382, Press = -1.11086561076613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58392.147 -58392.147 -58677.441 -58677.441 275.92499 275.92499 45525.158 45525.158 2036.7946 2036.7946 19000 -58398.167 -58398.167 -58680.801 -58680.801 273.35271 273.35271 45520.145 45520.145 2412.9854 2412.9854 Loop time of 116.326 on 1 procs for 1000 steps with 8000 atoms Performance: 0.743 ns/day, 32.313 hours/ns, 8.597 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.57 | 115.57 | 115.57 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 0.09 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.57993 | 0.57993 | 0.57993 | 0.0 | 0.50 Other | | 0.07448 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695196.0 ave 695196 max 695196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695196 Ave neighs/atom = 86.899500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.731370060986, Press = -2.8755206597684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58398.167 -58398.167 -58680.801 -58680.801 273.35271 273.35271 45520.145 45520.145 2412.9854 2412.9854 20000 -58392.209 -58392.209 -58677.936 -58677.936 276.3449 276.3449 45525.951 45525.951 1974.0614 1974.0614 Loop time of 126.422 on 1 procs for 1000 steps with 8000 atoms Performance: 0.683 ns/day, 35.117 hours/ns, 7.910 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.6 | 125.6 | 125.6 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.10 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.60762 | 0.60762 | 0.60762 | 0.0 | 0.48 Other | | 0.09337 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695046.0 ave 695046 max 695046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695046 Ave neighs/atom = 86.880750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.754236463565, Press = -3.85681345622157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58392.209 -58392.209 -58677.936 -58677.936 276.3449 276.3449 45525.951 45525.951 1974.0614 1974.0614 21000 -58395.172 -58395.172 -58675.785 -58675.785 271.3984 271.3984 45534.953 45534.953 1195.4924 1195.4924 Loop time of 126.434 on 1 procs for 1000 steps with 8000 atoms Performance: 0.683 ns/day, 35.120 hours/ns, 7.909 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.39 | 125.39 | 125.39 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16947 | 0.16947 | 0.16947 | 0.0 | 0.13 Output | 6.64e-05 | 6.64e-05 | 6.64e-05 | 0.0 | 0.00 Modify | 0.78146 | 0.78146 | 0.78146 | 0.0 | 0.62 Other | | 0.09342 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694936.0 ave 694936 max 694936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694936 Ave neighs/atom = 86.867000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.813349001052, Press = -4.42407203987377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58395.172 -58395.172 -58675.785 -58675.785 271.3984 271.3984 45534.953 45534.953 1195.4924 1195.4924 22000 -58392.978 -58392.978 -58676.526 -58676.526 274.2371 274.2371 45544.779 45544.779 162.82466 162.82466 Loop time of 123.493 on 1 procs for 1000 steps with 8000 atoms Performance: 0.700 ns/day, 34.304 hours/ns, 8.098 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.6 | 122.6 | 122.6 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.09 Output | 5.02e-05 | 5.02e-05 | 5.02e-05 | 0.0 | 0.00 Modify | 0.70718 | 0.70718 | 0.70718 | 0.0 | 0.57 Other | | 0.07587 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695018.0 ave 695018 max 695018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695018 Ave neighs/atom = 86.877250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.901724812971, Press = -4.30993120382959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58392.978 -58392.978 -58676.526 -58676.526 274.2371 274.2371 45544.779 45544.779 162.82466 162.82466 23000 -58395.239 -58395.239 -58675.987 -58675.987 271.52894 271.52894 45550.088 45550.088 -361.01586 -361.01586 Loop time of 120.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.718 ns/day, 33.433 hours/ns, 8.308 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.47 | 119.47 | 119.47 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13231 | 0.13231 | 0.13231 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.67835 | 0.67835 | 0.67835 | 0.0 | 0.56 Other | | 0.083 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694896.0 ave 694896 max 694896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694896 Ave neighs/atom = 86.862000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.918816156899, Press = -2.81284054816883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58395.239 -58395.239 -58675.987 -58675.987 271.52894 271.52894 45550.088 45550.088 -361.01586 -361.01586 24000 -58399.285 -58399.285 -58679.233 -58679.233 270.7546 270.7546 45548.92 45548.92 -308.52585 -308.52585 Loop time of 123.262 on 1 procs for 1000 steps with 8000 atoms Performance: 0.701 ns/day, 34.239 hours/ns, 8.113 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.38 | 122.38 | 122.38 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12999 | 0.12999 | 0.12999 | 0.0 | 0.11 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.71757 | 0.71757 | 0.71757 | 0.0 | 0.58 Other | | 0.03308 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694756.0 ave 694756 max 694756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694756 Ave neighs/atom = 86.844500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.946076281855, Press = -1.58098304447911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58399.285 -58399.285 -58679.233 -58679.233 270.7546 270.7546 45548.92 45548.92 -308.52585 -308.52585 25000 -58392.21 -58392.21 -58672.582 -58672.582 271.16547 271.16547 45550.654 45550.654 -89.605184 -89.605184 Loop time of 116.004 on 1 procs for 1000 steps with 8000 atoms Performance: 0.745 ns/day, 32.223 hours/ns, 8.620 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.17 | 115.17 | 115.17 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10008 | 0.10008 | 0.10008 | 0.0 | 0.09 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.65501 | 0.65501 | 0.65501 | 0.0 | 0.56 Other | | 0.0751 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694746.0 ave 694746 max 694746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694746 Ave neighs/atom = 86.843250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.9004337444, Press = -1.11709351560072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58392.21 -58392.21 -58672.582 -58672.582 271.16547 271.16547 45550.654 45550.654 -89.605184 -89.605184 26000 -58399.25 -58399.25 -58680.143 -58680.143 271.66972 271.66972 45550.3 45550.3 -530.87336 -530.87336 Loop time of 109.004 on 1 procs for 1000 steps with 8000 atoms Performance: 0.793 ns/day, 30.279 hours/ns, 9.174 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.22 | 108.22 | 108.22 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13986 | 0.13986 | 0.13986 | 0.0 | 0.13 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.55683 | 0.55683 | 0.55683 | 0.0 | 0.51 Other | | 0.0833 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694894.0 ave 694894 max 694894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694894 Ave neighs/atom = 86.861750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.888146516409, Press = -1.26893354334819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58399.25 -58399.25 -58680.143 -58680.143 271.66972 271.66972 45550.3 45550.3 -530.87336 -530.87336 27000 -58394.601 -58394.601 -58675.978 -58675.978 272.13744 272.13744 45557.817 45557.817 -869.78308 -869.78308 Loop time of 106.801 on 1 procs for 1000 steps with 8000 atoms Performance: 0.809 ns/day, 29.667 hours/ns, 9.363 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.83 | 105.83 | 105.83 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19316 | 0.19316 | 0.19316 | 0.0 | 0.18 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.70358 | 0.70358 | 0.70358 | 0.0 | 0.66 Other | | 0.07314 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694888.0 ave 694888 max 694888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694888 Ave neighs/atom = 86.861000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.88758489943, Press = -0.877637239292495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58394.601 -58394.601 -58675.978 -58675.978 272.13744 272.13744 45557.817 45557.817 -869.78308 -869.78308 28000 -58390.142 -58390.142 -58677.025 -58677.025 277.46224 277.46224 45561.223 45561.223 -1292.0005 -1292.0005 Loop time of 104.049 on 1 procs for 1000 steps with 8000 atoms Performance: 0.830 ns/day, 28.902 hours/ns, 9.611 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.32 | 103.32 | 103.32 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078764 | 0.078764 | 0.078764 | 0.0 | 0.08 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.60166 | 0.60166 | 0.60166 | 0.0 | 0.58 Other | | 0.05297 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694826.0 ave 694826 max 694826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694826 Ave neighs/atom = 86.853250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.905070399192, Press = -0.265340096841771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58390.142 -58390.142 -58677.025 -58677.025 277.46224 277.46224 45561.223 45561.223 -1292.0005 -1292.0005 29000 -58394.815 -58394.815 -58674.494 -58674.494 270.49562 270.49562 45566.382 45566.382 -1830.3085 -1830.3085 Loop time of 83.5209 on 1 procs for 1000 steps with 8000 atoms Performance: 1.034 ns/day, 23.200 hours/ns, 11.973 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.961 | 82.961 | 82.961 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084399 | 0.084399 | 0.084399 | 0.0 | 0.10 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.42274 | 0.42274 | 0.42274 | 0.0 | 0.51 Other | | 0.05317 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694686.0 ave 694686 max 694686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694686 Ave neighs/atom = 86.835750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.967794687817, Press = 0.908279214953488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58394.815 -58394.815 -58674.494 -58674.494 270.49562 270.49562 45566.382 45566.382 -1830.3085 -1830.3085 30000 -58386.851 -58386.851 -58673.444 -58673.444 277.18235 277.18235 45566.028 45566.028 -1533.5023 -1533.5023 Loop time of 73.425 on 1 procs for 1000 steps with 8000 atoms Performance: 1.177 ns/day, 20.396 hours/ns, 13.619 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.901 | 72.901 | 72.901 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07955 | 0.07955 | 0.07955 | 0.0 | 0.11 Output | 5.88e-05 | 5.88e-05 | 5.88e-05 | 0.0 | 0.00 Modify | 0.4108 | 0.4108 | 0.4108 | 0.0 | 0.56 Other | | 0.03326 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694776.0 ave 694776 max 694776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694776 Ave neighs/atom = 86.847000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.004412261262, Press = 2.11409823056796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58386.851 -58386.851 -58673.444 -58673.444 277.18235 277.18235 45566.028 45566.028 -1533.5023 -1533.5023 31000 -58392.115 -58392.115 -58673.37 -58673.37 272.01976 272.01976 45548.96 45548.96 -66.176732 -66.176732 Loop time of 69.1048 on 1 procs for 1000 steps with 8000 atoms Performance: 1.250 ns/day, 19.196 hours/ns, 14.471 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.602 | 68.602 | 68.602 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081882 | 0.081882 | 0.081882 | 0.0 | 0.12 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.38757 | 0.38757 | 0.38757 | 0.0 | 0.56 Other | | 0.03314 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694670.0 ave 694670 max 694670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694670 Ave neighs/atom = 86.833750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.992928757349, Press = 1.98064318143894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58392.115 -58392.115 -58673.37 -58673.37 272.01976 272.01976 45548.96 45548.96 -66.176732 -66.176732 32000 -58400.45 -58400.45 -58681.279 -58681.279 271.60696 271.60696 45540.693 45540.693 255.07228 255.07228 Loop time of 61.0609 on 1 procs for 1000 steps with 8000 atoms Performance: 1.415 ns/day, 16.961 hours/ns, 16.377 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.642 | 60.642 | 60.642 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05803 | 0.05803 | 0.05803 | 0.0 | 0.10 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.32745 | 0.32745 | 0.32745 | 0.0 | 0.54 Other | | 0.03361 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694788.0 ave 694788 max 694788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694788 Ave neighs/atom = 86.848500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.967127802536, Press = 0.213673253653324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58400.45 -58400.45 -58681.279 -58681.279 271.60696 271.60696 45540.693 45540.693 255.07228 255.07228 33000 -58391.733 -58391.733 -58672.276 -58672.276 271.3309 271.3309 45541.828 45541.828 690.9424 690.9424 Loop time of 56.4458 on 1 procs for 1000 steps with 8000 atoms Performance: 1.531 ns/day, 15.679 hours/ns, 17.716 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.02 | 56.02 | 56.02 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058885 | 0.058885 | 0.058885 | 0.0 | 0.10 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.33358 | 0.33358 | 0.33358 | 0.0 | 0.59 Other | | 0.03315 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694628.0 ave 694628 max 694628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694628 Ave neighs/atom = 86.828500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.94145770785, Press = -0.270127690141726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58391.733 -58391.733 -58672.276 -58672.276 271.3309 271.3309 45541.828 45541.828 690.9424 690.9424 34000 -58387.306 -58387.306 -58674.146 -58674.146 277.4206 277.4206 45542.579 45542.579 626.03916 626.03916 Loop time of 51.3563 on 1 procs for 1000 steps with 8000 atoms Performance: 1.682 ns/day, 14.266 hours/ns, 19.472 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.965 | 50.965 | 50.965 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056902 | 0.056902 | 0.056902 | 0.0 | 0.11 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.30139 | 0.30139 | 0.30139 | 0.0 | 0.59 Other | | 0.03283 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694900.0 ave 694900 max 694900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694900 Ave neighs/atom = 86.862500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.936834686453, Press = -0.439386546090405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58387.306 -58387.306 -58674.146 -58674.146 277.4206 277.4206 45542.579 45542.579 626.03916 626.03916 35000 -58395.011 -58395.011 -58676.816 -58676.816 272.55086 272.55086 45530.841 45530.841 1550.4823 1550.4823 Loop time of 50.1996 on 1 procs for 1000 steps with 8000 atoms Performance: 1.721 ns/day, 13.944 hours/ns, 19.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.813 | 49.813 | 49.813 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056352 | 0.056352 | 0.056352 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.29842 | 0.29842 | 0.29842 | 0.0 | 0.59 Other | | 0.03172 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694874.0 ave 694874 max 694874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694874 Ave neighs/atom = 86.859250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.967761922609, Press = -0.334516108013092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58395.011 -58395.011 -58676.816 -58676.816 272.55086 272.55086 45530.841 45530.841 1550.4823 1550.4823 36000 -58393.444 -58393.444 -58675.066 -58675.066 272.37477 272.37477 45520.271 45520.271 2571.0735 2571.0735 Loop time of 49.2583 on 1 procs for 1000 steps with 8000 atoms Performance: 1.754 ns/day, 13.683 hours/ns, 20.301 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.876 | 48.876 | 48.876 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055603 | 0.055603 | 0.055603 | 0.0 | 0.11 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.29525 | 0.29525 | 0.29525 | 0.0 | 0.60 Other | | 0.03162 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694894.0 ave 694894 max 694894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694894 Ave neighs/atom = 86.861750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.017087208931, Press = -0.768107793603429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58393.444 -58393.444 -58675.066 -58675.066 272.37477 272.37477 45520.271 45520.271 2571.0735 2571.0735 37000 -58388.685 -58388.685 -58674.594 -58674.594 276.52138 276.52138 45522.695 45522.695 2387.7834 2387.7834 Loop time of 49.316 on 1 procs for 1000 steps with 8000 atoms Performance: 1.752 ns/day, 13.699 hours/ns, 20.277 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.933 | 48.933 | 48.933 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055753 | 0.055753 | 0.055753 | 0.0 | 0.11 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.29586 | 0.29586 | 0.29586 | 0.0 | 0.60 Other | | 0.0313 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695488.0 ave 695488 max 695488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695488 Ave neighs/atom = 86.936000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.031807762522, Press = -1.32031680355307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58388.685 -58388.685 -58674.594 -58674.594 276.52138 276.52138 45522.695 45522.695 2387.7834 2387.7834 38000 -58394.532 -58394.532 -58675.631 -58675.631 271.86851 271.86851 45527.258 45527.258 1821.2586 1821.2586 Loop time of 49.6391 on 1 procs for 1000 steps with 8000 atoms Performance: 1.741 ns/day, 13.789 hours/ns, 20.145 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.256 | 49.256 | 49.256 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055788 | 0.055788 | 0.055788 | 0.0 | 0.11 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.2955 | 0.2955 | 0.2955 | 0.0 | 0.60 Other | | 0.03138 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695322.0 ave 695322 max 695322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695322 Ave neighs/atom = 86.915250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.023354550149, Press = -1.99292018923832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58394.532 -58394.532 -58675.631 -58675.631 271.86851 271.86851 45527.258 45527.258 1821.2586 1821.2586 39000 -58399.094 -58399.094 -58680.305 -58680.305 271.97678 271.97678 45531.619 45531.619 1204.0456 1204.0456 Loop time of 49.7393 on 1 procs for 1000 steps with 8000 atoms Performance: 1.737 ns/day, 13.816 hours/ns, 20.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.356 | 49.356 | 49.356 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055416 | 0.055416 | 0.055416 | 0.0 | 0.11 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.29598 | 0.29598 | 0.29598 | 0.0 | 0.60 Other | | 0.03138 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695264.0 ave 695264 max 695264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695264 Ave neighs/atom = 86.908000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.00745312942, Press = -2.39079397253955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58399.094 -58399.094 -58680.305 -58680.305 271.97678 271.97678 45531.619 45531.619 1204.0456 1204.0456 40000 -58391.092 -58391.092 -58674.112 -58674.112 273.72676 273.72676 45548.076 45548.076 36.882011 36.882011 Loop time of 49.8445 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.846 hours/ns, 20.062 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.461 | 49.461 | 49.461 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055708 | 0.055708 | 0.055708 | 0.0 | 0.11 Output | 5.17e-05 | 5.17e-05 | 5.17e-05 | 0.0 | 0.00 Modify | 0.29648 | 0.29648 | 0.29648 | 0.0 | 0.59 Other | | 0.03149 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694934.0 ave 694934 max 694934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694934 Ave neighs/atom = 86.866750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.980090263885, Press = -2.25497759947296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58391.092 -58391.092 -58674.112 -58674.112 273.72676 273.72676 45548.076 45548.076 36.882011 36.882011 41000 -58388.064 -58388.064 -58672.596 -58672.596 275.18839 275.18839 45558.807 45558.807 -692.16824 -692.16824 Loop time of 48.9942 on 1 procs for 1000 steps with 8000 atoms Performance: 1.763 ns/day, 13.609 hours/ns, 20.411 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.613 | 48.613 | 48.613 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05542 | 0.05542 | 0.05542 | 0.0 | 0.11 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.29477 | 0.29477 | 0.29477 | 0.0 | 0.60 Other | | 0.03119 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694956.0 ave 694956 max 694956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694956 Ave neighs/atom = 86.869500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.973508767829, Press = -1.92866085556899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58388.064 -58388.064 -58672.596 -58672.596 275.18839 275.18839 45558.807 45558.807 -692.16824 -692.16824 42000 -58395.322 -58395.322 -58677.75 -58677.75 273.1544 273.1544 45560.436 45560.436 -1231.2766 -1231.2766 Loop time of 45.8538 on 1 procs for 1000 steps with 8000 atoms Performance: 1.884 ns/day, 12.737 hours/ns, 21.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.486 | 45.486 | 45.486 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053106 | 0.053106 | 0.053106 | 0.0 | 0.12 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.28462 | 0.28462 | 0.28462 | 0.0 | 0.62 Other | | 0.02986 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694640.0 ave 694640 max 694640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694640 Ave neighs/atom = 86.830000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.003586390785, Press = -1.44573743372471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58395.322 -58395.322 -58677.75 -58677.75 273.1544 273.1544 45560.436 45560.436 -1231.2766 -1231.2766 43000 -58390.032 -58390.032 -58672.056 -58672.056 272.76292 272.76292 45568.032 45568.032 -1575.4024 -1575.4024 Loop time of 48.0786 on 1 procs for 1000 steps with 8000 atoms Performance: 1.797 ns/day, 13.355 hours/ns, 20.799 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.701 | 47.701 | 47.701 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054356 | 0.054356 | 0.054356 | 0.0 | 0.11 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.29189 | 0.29189 | 0.29189 | 0.0 | 0.61 Other | | 0.03085 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694562.0 ave 694562 max 694562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694562 Ave neighs/atom = 86.820250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.040793075213, Press = -1.24010286600857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58390.032 -58390.032 -58672.056 -58672.056 272.76292 272.76292 45568.032 45568.032 -1575.4024 -1575.4024 44000 -58389.984 -58389.984 -58672.964 -58672.964 273.6878 273.6878 45586.471 45586.471 -3432.4079 -3432.4079 Loop time of 46.605 on 1 procs for 1000 steps with 8000 atoms Performance: 1.854 ns/day, 12.946 hours/ns, 21.457 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.235 | 46.235 | 46.235 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053342 | 0.053342 | 0.053342 | 0.0 | 0.11 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.2868 | 0.2868 | 0.2868 | 0.0 | 0.62 Other | | 0.0302 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694538.0 ave 694538 max 694538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694538 Ave neighs/atom = 86.817250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.05206952369, Press = -1.16041259073138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58389.984 -58389.984 -58672.964 -58672.964 273.6878 273.6878 45586.471 45586.471 -3432.4079 -3432.4079 45000 -58395.542 -58395.542 -58675.61 -58675.61 270.87146 270.87146 45599.207 45599.207 -4703.5821 -4703.5821 Loop time of 46.7292 on 1 procs for 1000 steps with 8000 atoms Performance: 1.849 ns/day, 12.980 hours/ns, 21.400 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.354 | 46.354 | 46.354 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053887 | 0.053887 | 0.053887 | 0.0 | 0.12 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.29067 | 0.29067 | 0.29067 | 0.0 | 0.62 Other | | 0.03035 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694530.0 ave 694530 max 694530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694530 Ave neighs/atom = 86.816250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 45547.1747163738 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0