# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 -58640.332 -58640.332 -58964.114 -58964.114 313.15 313.15 45332.28 45332.28 7629.0196 7629.0196 1000 -58286.469 -58286.469 -58619.441 -58619.441 322.03773 322.03773 45628.794 45628.794 -3531.8658 -3531.8658 Loop time of 75.9727 on 1 procs for 1000 steps with 8000 atoms Performance: 1.137 ns/day, 21.104 hours/ns, 13.163 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 | 75.42 | 75.42 | 75.42 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098614 | 0.098614 | 0.098614 | 0.0 | 0.13 Output | 5.47e-05 | 5.47e-05 | 5.47e-05 | 0.0 | 0.00 Modify | 0.42084 | 0.42084 | 0.42084 | 0.0 | 0.55 Other | | 0.03319 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58286.469 -58286.469 -58619.441 -58619.441 322.03773 322.03773 45628.794 45628.794 -3531.8658 -3531.8658 2000 -58319.715 -58319.715 -58632.483 -58632.483 302.49682 302.49682 45550.904 45550.904 2426.4022 2426.4022 Loop time of 79.6994 on 1 procs for 1000 steps with 8000 atoms Performance: 1.084 ns/day, 22.139 hours/ns, 12.547 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.065 | 79.065 | 79.065 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1188 | 0.1188 | 0.1188 | 0.0 | 0.15 Output | 5.31e-05 | 5.31e-05 | 5.31e-05 | 0.0 | 0.00 Modify | 0.4624 | 0.4624 | 0.4624 | 0.0 | 0.58 Other | | 0.05276 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695354.0 ave 695354 max 695354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695354 Ave neighs/atom = 86.919250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58319.715 -58319.715 -58632.483 -58632.483 302.49682 302.49682 45550.904 45550.904 2426.4022 2426.4022 3000 -58305.937 -58305.937 -58626.909 -58626.909 310.4325 310.4325 45597.12 45597.12 -1592.8283 -1592.8283 Loop time of 80.6343 on 1 procs for 1000 steps with 8000 atoms Performance: 1.072 ns/day, 22.398 hours/ns, 12.402 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.068 | 80.068 | 80.068 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058655 | 0.058655 | 0.058655 | 0.0 | 0.07 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.45393 | 0.45393 | 0.45393 | 0.0 | 0.56 Other | | 0.05345 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696070.0 ave 696070 max 696070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696070 Ave neighs/atom = 87.008750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58305.937 -58305.937 -58626.909 -58626.909 310.4325 310.4325 45597.12 45597.12 -1592.8283 -1592.8283 4000 -58308.781 -58308.781 -58634.914 -58634.914 315.42452 315.42452 45564.332 45564.332 1620.792 1620.792 Loop time of 77.4123 on 1 procs for 1000 steps with 8000 atoms Performance: 1.116 ns/day, 21.503 hours/ns, 12.918 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.769 | 76.769 | 76.769 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098359 | 0.098359 | 0.098359 | 0.0 | 0.13 Output | 5.29e-05 | 5.29e-05 | 5.29e-05 | 0.0 | 0.00 Modify | 0.49177 | 0.49177 | 0.49177 | 0.0 | 0.64 Other | | 0.05318 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696054.0 ave 696054 max 696054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696054 Ave neighs/atom = 87.006750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58308.781 -58308.781 -58634.914 -58634.914 315.42452 315.42452 45564.332 45564.332 1620.792 1620.792 5000 -58313.936 -58313.936 -58628.648 -58628.648 304.37797 304.37797 45598.239 45598.239 -1712.876 -1712.876 Loop time of 76.8608 on 1 procs for 1000 steps with 8000 atoms Performance: 1.124 ns/day, 21.350 hours/ns, 13.011 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.279 | 76.279 | 76.279 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058962 | 0.058962 | 0.058962 | 0.0 | 0.08 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.46935 | 0.46935 | 0.46935 | 0.0 | 0.61 Other | | 0.0536 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695864.0 ave 695864 max 695864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695864 Ave neighs/atom = 86.983000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.608744399712, Press = 670.22466410774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58313.936 -58313.936 -58628.648 -58628.648 304.37797 304.37797 45598.239 45598.239 -1712.876 -1712.876 6000 -58303.672 -58303.672 -58631.833 -58631.833 317.38505 317.38505 45541.209 45541.209 3700.3717 3700.3717 Loop time of 78.1344 on 1 procs for 1000 steps with 8000 atoms Performance: 1.106 ns/day, 21.704 hours/ns, 12.798 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.636 | 77.636 | 77.636 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058481 | 0.058481 | 0.058481 | 0.0 | 0.07 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.38681 | 0.38681 | 0.38681 | 0.0 | 0.50 Other | | 0.05286 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695732.0 ave 695732 max 695732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695732 Ave neighs/atom = 86.966500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.773779620714, Press = 6.27512653738613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58303.672 -58303.672 -58631.833 -58631.833 317.38505 317.38505 45541.209 45541.209 3700.3717 3700.3717 7000 -58315.463 -58315.463 -58631.856 -58631.856 306.00301 306.00301 45614.033 45614.033 -3411.7041 -3411.7041 Loop time of 77.2143 on 1 procs for 1000 steps with 8000 atoms Performance: 1.119 ns/day, 21.448 hours/ns, 12.951 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.594 | 76.594 | 76.594 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07835 | 0.07835 | 0.07835 | 0.0 | 0.10 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.50847 | 0.50847 | 0.50847 | 0.0 | 0.66 Other | | 0.03317 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696252.0 ave 696252 max 696252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696252 Ave neighs/atom = 87.031500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.982370017635, Press = 47.5581849921368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58315.463 -58315.463 -58631.856 -58631.856 306.00301 306.00301 45614.033 45614.033 -3411.7041 -3411.7041 8000 -58305.41 -58305.41 -58630.823 -58630.823 314.72738 314.72738 45562.054 45562.054 1590.5872 1590.5872 Loop time of 79.3429 on 1 procs for 1000 steps with 8000 atoms Performance: 1.089 ns/day, 22.040 hours/ns, 12.604 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.783 | 78.783 | 78.783 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069513 | 0.069513 | 0.069513 | 0.0 | 0.09 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.43486 | 0.43486 | 0.43486 | 0.0 | 0.55 Other | | 0.05524 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695374.0 ave 695374 max 695374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695374 Ave neighs/atom = 86.921750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.11119387395, Press = 6.68641807037874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58305.41 -58305.41 -58630.823 -58630.823 314.72738 314.72738 45562.054 45562.054 1590.5872 1590.5872 9000 -58311.613 -58311.613 -58635.85 -58635.85 313.59017 313.59017 45590.875 45590.875 -1217.2339 -1217.2339 Loop time of 79.0793 on 1 procs for 1000 steps with 8000 atoms Performance: 1.093 ns/day, 21.966 hours/ns, 12.646 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.482 | 78.482 | 78.482 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078703 | 0.078703 | 0.078703 | 0.0 | 0.10 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.46574 | 0.46574 | 0.46574 | 0.0 | 0.59 Other | | 0.05304 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696066.0 ave 696066 max 696066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696066 Ave neighs/atom = 87.008250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.023917566298, Press = 18.2256506017026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58311.613 -58311.613 -58635.85 -58635.85 313.59017 313.59017 45590.875 45590.875 -1217.2339 -1217.2339 10000 -58312.608 -58312.608 -58637.393 -58637.393 314.11991 314.11991 45566.692 45566.692 1068.7209 1068.7209 Loop time of 79.0645 on 1 procs for 1000 steps with 8000 atoms Performance: 1.093 ns/day, 21.962 hours/ns, 12.648 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.541 | 78.541 | 78.541 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05912 | 0.05912 | 0.05912 | 0.0 | 0.07 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.39115 | 0.39115 | 0.39115 | 0.0 | 0.49 Other | | 0.07322 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695556.0 ave 695556 max 695556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695556 Ave neighs/atom = 86.944500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.123416523686, Press = 3.66344567566231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58312.608 -58312.608 -58637.393 -58637.393 314.11991 314.11991 45566.692 45566.692 1068.7209 1068.7209 11000 -58305.127 -58305.127 -58629.921 -58629.921 314.1292 314.1292 45594.249 45594.249 -1181.403 -1181.403 Loop time of 75.8886 on 1 procs for 1000 steps with 8000 atoms Performance: 1.139 ns/day, 21.080 hours/ns, 13.177 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.347 | 75.347 | 75.347 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088953 | 0.088953 | 0.088953 | 0.0 | 0.12 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.41977 | 0.41977 | 0.41977 | 0.0 | 0.55 Other | | 0.03336 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695540.0 ave 695540 max 695540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695540 Ave neighs/atom = 86.942500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.010673484342, Press = 15.7259416308201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58305.127 -58305.127 -58629.921 -58629.921 314.1292 314.1292 45594.249 45594.249 -1181.403 -1181.403 12000 -58313.833 -58313.833 -58635.454 -58635.454 311.0596 311.0596 45560.772 45560.772 1369.8038 1369.8038 Loop time of 80.9979 on 1 procs for 1000 steps with 8000 atoms Performance: 1.067 ns/day, 22.499 hours/ns, 12.346 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.349 | 80.349 | 80.349 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058796 | 0.058796 | 0.058796 | 0.0 | 0.07 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.53741 | 0.53741 | 0.53741 | 0.0 | 0.66 Other | | 0.05268 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695690.0 ave 695690 max 695690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695690 Ave neighs/atom = 86.961250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.964164187668, Press = -5.22142658751502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58313.833 -58313.833 -58635.454 -58635.454 311.0596 311.0596 45560.772 45560.772 1369.8038 1369.8038 13000 -58306.778 -58306.778 -58628.645 -58628.645 311.29832 311.29832 45593.293 45593.293 -1077.2682 -1077.2682 Loop time of 89.5287 on 1 procs for 1000 steps with 8000 atoms Performance: 0.965 ns/day, 24.869 hours/ns, 11.170 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.767 | 88.767 | 88.767 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.13 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.6088 | 0.6088 | 0.6088 | 0.0 | 0.68 Other | | 0.03321 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696312.0 ave 696312 max 696312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696312 Ave neighs/atom = 87.039000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.853475850452, Press = 18.5406042094177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58306.778 -58306.778 -58628.645 -58628.645 311.29832 311.29832 45593.293 45593.293 -1077.2682 -1077.2682 14000 -58320.428 -58320.428 -58636.83 -58636.83 306.01186 306.01186 45571.348 45571.348 307.1154 307.1154 Loop time of 83.6489 on 1 procs for 1000 steps with 8000 atoms Performance: 1.033 ns/day, 23.236 hours/ns, 11.955 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.032 | 83.032 | 83.032 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079928 | 0.079928 | 0.079928 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.48465 | 0.48465 | 0.48465 | 0.0 | 0.58 Other | | 0.05273 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695578.0 ave 695578 max 695578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695578 Ave neighs/atom = 86.947250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.804192338439, Press = 1.48441445313705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58320.428 -58320.428 -58636.83 -58636.83 306.01186 306.01186 45571.348 45571.348 307.1154 307.1154 15000 -58308.469 -58308.469 -58630.09 -58630.09 311.06026 311.06026 45580.934 45580.934 -92.734086 -92.734086 Loop time of 87.1052 on 1 procs for 1000 steps with 8000 atoms Performance: 0.992 ns/day, 24.196 hours/ns, 11.480 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.408 | 86.408 | 86.408 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12094 | 0.12094 | 0.12094 | 0.0 | 0.14 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.50221 | 0.50221 | 0.50221 | 0.0 | 0.58 Other | | 0.07371 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695740.0 ave 695740 max 695740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695740 Ave neighs/atom = 86.967500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.75854671489, Press = 7.95782866306069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58308.469 -58308.469 -58630.09 -58630.09 311.06026 311.06026 45580.934 45580.934 -92.734086 -92.734086 16000 -58309.579 -58309.579 -58629.501 -58629.501 309.41668 309.41668 45576.78 45576.78 391.51401 391.51401 Loop time of 114.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.754 ns/day, 31.831 hours/ns, 8.727 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.62 | 113.62 | 113.62 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14798 | 0.14798 | 0.14798 | 0.0 | 0.13 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.76653 | 0.76653 | 0.76653 | 0.0 | 0.67 Other | | 0.05348 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695930.0 ave 695930 max 695930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695930 Ave neighs/atom = 86.991250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.752846713409, Press = 1.69492522624956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58309.579 -58309.579 -58629.501 -58629.501 309.41668 309.41668 45576.78 45576.78 391.51401 391.51401 17000 -58319.32 -58319.32 -58640.135 -58640.135 310.27959 310.27959 45579.45 45579.45 -462.29522 -462.29522 Loop time of 112.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.768 ns/day, 31.247 hours/ns, 8.890 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.51 | 111.51 | 111.51 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20118 | 0.20118 | 0.20118 | 0.0 | 0.18 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.68505 | 0.68505 | 0.68505 | 0.0 | 0.61 Other | | 0.09373 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695964.0 ave 695964 max 695964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695964 Ave neighs/atom = 86.995500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.752253864366, Press = 9.65144179625091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58319.32 -58319.32 -58640.135 -58640.135 310.27959 310.27959 45579.45 45579.45 -462.29522 -462.29522 18000 -58311.117 -58311.117 -58635.571 -58635.571 313.80045 313.80045 45580.57 45580.57 -96.236266 -96.236266 Loop time of 109.311 on 1 procs for 1000 steps with 8000 atoms Performance: 0.790 ns/day, 30.364 hours/ns, 9.148 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.45 | 108.45 | 108.45 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1407 | 0.1407 | 0.1407 | 0.0 | 0.13 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.65648 | 0.65648 | 0.65648 | 0.0 | 0.60 Other | | 0.06421 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695310.0 ave 695310 max 695310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695310 Ave neighs/atom = 86.913750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.603475651495, Press = -3.52027486581379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58311.117 -58311.117 -58635.571 -58635.571 313.80045 313.80045 45580.57 45580.57 -96.236266 -96.236266 19000 -58309.628 -58309.628 -58635.538 -58635.538 315.2081 315.2081 45576.297 45576.297 149.56937 149.56937 Loop time of 116.222 on 1 procs for 1000 steps with 8000 atoms Performance: 0.743 ns/day, 32.284 hours/ns, 8.604 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.45 | 115.45 | 115.45 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16913 | 0.16913 | 0.16913 | 0.0 | 0.15 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.53122 | 0.53122 | 0.53122 | 0.0 | 0.46 Other | | 0.07534 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695456.0 ave 695456 max 695456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695456 Ave neighs/atom = 86.932000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.653500661313, Press = 9.5920743679839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58309.628 -58309.628 -58635.538 -58635.538 315.2081 315.2081 45576.297 45576.297 149.56937 149.56937 20000 -58307.247 -58307.247 -58635.78 -58635.78 317.74431 317.74431 45587.534 45587.534 -794.72785 -794.72785 Loop time of 124.281 on 1 procs for 1000 steps with 8000 atoms Performance: 0.695 ns/day, 34.523 hours/ns, 8.046 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.37 | 123.37 | 123.37 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14022 | 0.14022 | 0.14022 | 0.0 | 0.11 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.6986 | 0.6986 | 0.6986 | 0.0 | 0.56 Other | | 0.07299 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695668.0 ave 695668 max 695668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695668 Ave neighs/atom = 86.958500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.649048495708, Press = -1.15820499486125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58307.247 -58307.247 -58635.78 -58635.78 317.74431 317.74431 45587.534 45587.534 -794.72785 -794.72785 21000 -58314.472 -58314.472 -58633.16 -58633.16 308.22297 308.22297 45569.239 45569.239 823.608 823.608 Loop time of 127.596 on 1 procs for 1000 steps with 8000 atoms Performance: 0.677 ns/day, 35.443 hours/ns, 7.837 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.61 | 126.61 | 126.61 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093116 | 0.093116 | 0.093116 | 0.0 | 0.07 Output | 5.59e-05 | 5.59e-05 | 5.59e-05 | 0.0 | 0.00 Modify | 0.80898 | 0.80898 | 0.80898 | 0.0 | 0.63 Other | | 0.08363 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695402.0 ave 695402 max 695402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695402 Ave neighs/atom = 86.925250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.613706513275, Press = 6.34807116036963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58314.472 -58314.472 -58633.16 -58633.16 308.22297 308.22297 45569.239 45569.239 823.608 823.608 22000 -58308.026 -58308.026 -58628.59 -58628.59 310.03752 310.03752 45585.762 45585.762 -351.88599 -351.88599 Loop time of 121.949 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.875 hours/ns, 8.200 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.95 | 120.95 | 120.95 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20052 | 0.20052 | 0.20052 | 0.0 | 0.16 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.72408 | 0.72408 | 0.72408 | 0.0 | 0.59 Other | | 0.07422 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695724.0 ave 695724 max 695724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695724 Ave neighs/atom = 86.965500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.558662154587, Press = 0.969790821484866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58308.026 -58308.026 -58628.59 -58628.59 310.03752 310.03752 45585.762 45585.762 -351.88599 -351.88599 23000 -58314.073 -58314.073 -58634.14 -58634.14 309.55668 309.55668 45572.672 45572.672 587.15583 587.15583 Loop time of 124.923 on 1 procs for 1000 steps with 8000 atoms Performance: 0.692 ns/day, 34.701 hours/ns, 8.005 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.85 | 123.85 | 123.85 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14846 | 0.14846 | 0.14846 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.85071 | 0.85071 | 0.85071 | 0.0 | 0.68 Other | | 0.07356 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695702.0 ave 695702 max 695702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695702 Ave neighs/atom = 86.962750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.560114004198, Press = 3.80147633567721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58314.073 -58314.073 -58634.14 -58634.14 309.55668 309.55668 45572.672 45572.672 587.15583 587.15583 24000 -58308.755 -58308.755 -58634.978 -58634.978 315.5108 315.5108 45582.461 45582.461 -340.77 -340.77 Loop time of 124.129 on 1 procs for 1000 steps with 8000 atoms Performance: 0.696 ns/day, 34.480 hours/ns, 8.056 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.24 | 123.24 | 123.24 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11969 | 0.11969 | 0.11969 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.69226 | 0.69226 | 0.69226 | 0.0 | 0.56 Other | | 0.07327 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695704.0 ave 695704 max 695704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695704 Ave neighs/atom = 86.963000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.603226062653, Press = 1.89825632371388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58308.755 -58308.755 -58634.978 -58634.978 315.5108 315.5108 45582.461 45582.461 -340.77 -340.77 25000 -58306.187 -58306.187 -58631.779 -58631.779 314.90036 314.90036 45575.24 45575.24 502.12212 502.12212 Loop time of 118.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.732 ns/day, 32.789 hours/ns, 8.472 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.25 | 117.25 | 117.25 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14995 | 0.14995 | 0.14995 | 0.0 | 0.13 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.58393 | 0.58393 | 0.58393 | 0.0 | 0.49 Other | | 0.05341 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695604.0 ave 695604 max 695604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695604 Ave neighs/atom = 86.950500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.625766176098, Press = 2.74399604902663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58306.187 -58306.187 -58631.779 -58631.779 314.90036 314.90036 45575.24 45575.24 502.12212 502.12212 26000 -58317.83 -58317.83 -58640.494 -58640.494 312.06813 312.06813 45589.073 45589.073 -1311.4401 -1311.4401 Loop time of 108.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 30.005 hours/ns, 9.258 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.28 | 107.28 | 107.28 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 0.11 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.563 | 0.563 | 0.563 | 0.0 | 0.52 Other | | 0.05351 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696022.0 ave 696022 max 696022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696022 Ave neighs/atom = 87.002750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.632315753839, Press = 0.687622100510012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58317.83 -58317.83 -58640.494 -58640.494 312.06813 312.06813 45589.073 45589.073 -1311.4401 -1311.4401 27000 -58309.015 -58309.015 -58631.566 -58631.566 311.95922 311.95922 45557.011 45557.011 2239.3027 2239.3027 Loop time of 107.119 on 1 procs for 1000 steps with 8000 atoms Performance: 0.807 ns/day, 29.755 hours/ns, 9.335 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.38 | 106.38 | 106.38 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10083 | 0.10083 | 0.10083 | 0.0 | 0.09 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.60511 | 0.60511 | 0.60511 | 0.0 | 0.56 Other | | 0.03674 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695314.0 ave 695314 max 695314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695314 Ave neighs/atom = 86.914250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.596941764928, Press = 4.13864639163446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58309.015 -58309.015 -58631.566 -58631.566 311.95922 311.95922 45557.011 45557.011 2239.3027 2239.3027 28000 -58312.362 -58312.362 -58636.313 -58636.313 313.31368 313.31368 45609.494 45609.494 -2903.4261 -2903.4261 Loop time of 104.495 on 1 procs for 1000 steps with 8000 atoms Performance: 0.827 ns/day, 29.026 hours/ns, 9.570 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.8 | 103.8 | 103.8 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083196 | 0.083196 | 0.083196 | 0.0 | 0.08 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.5753 | 0.5753 | 0.5753 | 0.0 | 0.55 Other | | 0.03512 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696116.0 ave 696116 max 696116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696116 Ave neighs/atom = 87.014500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.611069933668, Press = -0.0612900013975477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58312.362 -58312.362 -58636.313 -58636.313 313.31368 313.31368 45609.494 45609.494 -2903.4261 -2903.4261 29000 -58303.025 -58303.025 -58630.116 -58630.116 316.34989 316.34989 45543.723 45543.723 3607.2035 3607.2035 Loop time of 82.4044 on 1 procs for 1000 steps with 8000 atoms Performance: 1.048 ns/day, 22.890 hours/ns, 12.135 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.767 | 81.767 | 81.767 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058614 | 0.058614 | 0.058614 | 0.0 | 0.07 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.52617 | 0.52617 | 0.52617 | 0.0 | 0.64 Other | | 0.05286 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695234.0 ave 695234 max 695234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695234 Ave neighs/atom = 86.904250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.657478890946, Press = 3.70796818360281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58303.025 -58303.025 -58630.116 -58630.116 316.34989 316.34989 45543.723 45543.723 3607.2035 3607.2035 30000 -58312.794 -58312.794 -58638.709 -58638.709 315.21368 315.21368 45608.668 45608.668 -3034.3514 -3034.3514 Loop time of 69.7301 on 1 procs for 1000 steps with 8000 atoms Performance: 1.239 ns/day, 19.369 hours/ns, 14.341 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.177 | 69.177 | 69.177 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059458 | 0.059458 | 0.059458 | 0.0 | 0.09 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.41935 | 0.41935 | 0.41935 | 0.0 | 0.60 Other | | 0.0739 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696302.0 ave 696302 max 696302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696302 Ave neighs/atom = 87.037750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.689981830145, Press = 0.887549046788032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58312.794 -58312.794 -58638.709 -58638.709 315.21368 315.21368 45608.668 45608.668 -3034.3514 -3034.3514 31000 -58304.027 -58304.027 -58629.326 -58629.326 314.61768 314.61768 45565.696 45565.696 1471.6985 1471.6985 Loop time of 66.7647 on 1 procs for 1000 steps with 8000 atoms Performance: 1.294 ns/day, 18.546 hours/ns, 14.978 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.211 | 66.211 | 66.211 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089374 | 0.089374 | 0.089374 | 0.0 | 0.13 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.43143 | 0.43143 | 0.43143 | 0.0 | 0.65 Other | | 0.03325 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695192.0 ave 695192 max 695192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695192 Ave neighs/atom = 86.899000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.724443411457, Press = 2.18140015789233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58304.027 -58304.027 -58629.326 -58629.326 314.61768 314.61768 45565.696 45565.696 1471.6985 1471.6985 32000 -58311.258 -58311.258 -58632.329 -58632.329 310.52825 310.52825 45590.562 45590.562 -1263.3927 -1263.3927 Loop time of 61.55 on 1 procs for 1000 steps with 8000 atoms Performance: 1.404 ns/day, 17.097 hours/ns, 16.247 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.087 | 61.087 | 61.087 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058839 | 0.058839 | 0.058839 | 0.0 | 0.10 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.37112 | 0.37112 | 0.37112 | 0.0 | 0.60 Other | | 0.03295 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696054.0 ave 696054 max 696054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696054 Ave neighs/atom = 87.006750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.742534082777, Press = 1.56038242759761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58311.258 -58311.258 -58632.329 -58632.329 310.52825 310.52825 45590.562 45590.562 -1263.3927 -1263.3927 33000 -58306.849 -58306.849 -58633.135 -58633.135 315.57221 315.57221 45566.258 45566.258 1382.9197 1382.9197 Loop time of 54.6727 on 1 procs for 1000 steps with 8000 atoms Performance: 1.580 ns/day, 15.187 hours/ns, 18.291 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.269 | 54.269 | 54.269 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057648 | 0.057648 | 0.057648 | 0.0 | 0.11 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.31354 | 0.31354 | 0.31354 | 0.0 | 0.57 Other | | 0.03253 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695694.0 ave 695694 max 695694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695694 Ave neighs/atom = 86.961750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.767095662394, Press = 1.55194592125245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58306.849 -58306.849 -58633.135 -58633.135 315.57221 315.57221 45566.258 45566.258 1382.9197 1382.9197 34000 -58316.487 -58316.487 -58636.71 -58636.71 309.70726 309.70726 45618.161 45618.161 -3765.5561 -3765.5561 Loop time of 50.4044 on 1 procs for 1000 steps with 8000 atoms Performance: 1.714 ns/day, 14.001 hours/ns, 19.840 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.019 | 50.019 | 50.019 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055978 | 0.055978 | 0.055978 | 0.0 | 0.11 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.29795 | 0.29795 | 0.29795 | 0.0 | 0.59 Other | | 0.03165 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695882.0 ave 695882 max 695882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695882 Ave neighs/atom = 86.985250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.755702231707, Press = 2.41771093304264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58316.487 -58316.487 -58636.71 -58636.71 309.70726 309.70726 45618.161 45618.161 -3765.5561 -3765.5561 35000 -58306.676 -58306.676 -58630.653 -58630.653 313.33883 313.33883 45538.067 45538.067 3728.1561 3728.1561 Loop time of 50.391 on 1 procs for 1000 steps with 8000 atoms Performance: 1.715 ns/day, 13.997 hours/ns, 19.845 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.005 | 50.005 | 50.005 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055583 | 0.055583 | 0.055583 | 0.0 | 0.11 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.29861 | 0.29861 | 0.29861 | 0.0 | 0.59 Other | | 0.03175 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695026.0 ave 695026 max 695026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695026 Ave neighs/atom = 86.878250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.757736581189, Press = 0.143021898667259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58306.676 -58306.676 -58630.653 -58630.653 313.33883 313.33883 45538.067 45538.067 3728.1561 3728.1561 36000 -58317.973 -58317.973 -58636.349 -58636.349 307.92185 307.92185 45601.107 45601.107 -2273.3364 -2273.3364 Loop time of 48.999 on 1 procs for 1000 steps with 8000 atoms Performance: 1.763 ns/day, 13.611 hours/ns, 20.409 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.619 | 48.619 | 48.619 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054825 | 0.054825 | 0.054825 | 0.0 | 0.11 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.29367 | 0.29367 | 0.29367 | 0.0 | 0.60 Other | | 0.03099 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696518.0 ave 696518 max 696518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696518 Ave neighs/atom = 87.064750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.736563478292, Press = 2.57580246408103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58317.973 -58317.973 -58636.349 -58636.349 307.92185 307.92185 45601.107 45601.107 -2273.3364 -2273.3364 37000 -58305.915 -58305.915 -58630.864 -58630.864 314.27842 314.27842 45565.202 45565.202 1384.8934 1384.8934 Loop time of 49.3755 on 1 procs for 1000 steps with 8000 atoms Performance: 1.750 ns/day, 13.715 hours/ns, 20.253 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.993 | 48.993 | 48.993 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055644 | 0.055644 | 0.055644 | 0.0 | 0.11 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.29595 | 0.29595 | 0.29595 | 0.0 | 0.60 Other | | 0.03117 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695272.0 ave 695272 max 695272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695272 Ave neighs/atom = 86.909000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.721680212712, Press = 0.615744035258908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58305.915 -58305.915 -58630.864 -58630.864 314.27842 314.27842 45565.202 45565.202 1384.8934 1384.8934 38000 -58308.428 -58308.428 -58633.391 -58633.391 314.29179 314.29179 45594.935 45594.935 -1393.8997 -1393.8997 Loop time of 50.2131 on 1 procs for 1000 steps with 8000 atoms Performance: 1.721 ns/day, 13.948 hours/ns, 19.915 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.827 | 49.827 | 49.827 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05578 | 0.05578 | 0.05578 | 0.0 | 0.11 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.29823 | 0.29823 | 0.29823 | 0.0 | 0.59 Other | | 0.03171 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695942.0 ave 695942 max 695942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695942 Ave neighs/atom = 86.992750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.756746846702, Press = 2.24395910361492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58308.428 -58308.428 -58633.391 -58633.391 314.29179 314.29179 45594.935 45594.935 -1393.8997 -1393.8997 39000 -58305.317 -58305.317 -58629.108 -58629.108 313.15894 313.15894 45559.146 45559.146 2029.5791 2029.5791 Loop time of 49.9157 on 1 procs for 1000 steps with 8000 atoms Performance: 1.731 ns/day, 13.865 hours/ns, 20.034 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.531 | 49.531 | 49.531 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055575 | 0.055575 | 0.055575 | 0.0 | 0.11 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.29723 | 0.29723 | 0.29723 | 0.0 | 0.60 Other | | 0.03159 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695362.0 ave 695362 max 695362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695362 Ave neighs/atom = 86.920250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.771372606157, Press = 0.0407381100445908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58305.317 -58305.317 -58629.108 -58629.108 313.15894 313.15894 45559.146 45559.146 2029.5791 2029.5791 40000 -58308.099 -58308.099 -58631.007 -58631.007 312.3048 312.3048 45618.442 45618.442 -3417.6022 -3417.6022 Loop time of 49.9324 on 1 procs for 1000 steps with 8000 atoms Performance: 1.730 ns/day, 13.870 hours/ns, 20.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.549 | 49.549 | 49.549 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055839 | 0.055839 | 0.055839 | 0.0 | 0.11 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.29601 | 0.29601 | 0.29601 | 0.0 | 0.59 Other | | 0.03129 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696088.0 ave 696088 max 696088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696088 Ave neighs/atom = 87.011000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.829170240331, Press = 4.23059486947369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58308.099 -58308.099 -58631.007 -58631.007 312.3048 312.3048 45618.442 45618.442 -3417.6022 -3417.6022 41000 -58306.589 -58306.589 -58631.001 -58631.001 313.75902 313.75902 45561.563 45561.563 1882.3003 1882.3003 Loop time of 47.8282 on 1 procs for 1000 steps with 8000 atoms Performance: 1.806 ns/day, 13.286 hours/ns, 20.908 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.454 | 47.454 | 47.454 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054204 | 0.054204 | 0.054204 | 0.0 | 0.11 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.2897 | 0.2897 | 0.2897 | 0.0 | 0.61 Other | | 0.03049 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695252.0 ave 695252 max 695252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695252 Ave neighs/atom = 86.906500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.840324462109, Press = -0.342020554297227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58306.589 -58306.589 -58631.001 -58631.001 313.75902 313.75902 45561.563 45561.563 1882.3003 1882.3003 42000 -58312.708 -58312.708 -58634.898 -58634.898 311.61026 311.61026 45588.973 45588.973 -897.2718 -897.2718 Loop time of 47.2416 on 1 procs for 1000 steps with 8000 atoms Performance: 1.829 ns/day, 13.123 hours/ns, 21.168 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.868 | 46.868 | 46.868 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053747 | 0.053747 | 0.053747 | 0.0 | 0.11 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.28952 | 0.28952 | 0.28952 | 0.0 | 0.61 Other | | 0.03061 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696068.0 ave 696068 max 696068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696068 Ave neighs/atom = 87.008500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.8927753969, Press = 2.47550929564382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58312.708 -58312.708 -58634.898 -58634.898 311.61026 311.61026 45588.973 45588.973 -897.2718 -897.2718 43000 -58306.626 -58306.626 -58631.059 -58631.059 313.77945 313.77945 45574.739 45574.739 557.13939 557.13939 Loop time of 47.3475 on 1 procs for 1000 steps with 8000 atoms Performance: 1.825 ns/day, 13.152 hours/ns, 21.120 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.973 | 46.973 | 46.973 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053655 | 0.053655 | 0.053655 | 0.0 | 0.11 Output | 5.44e-05 | 5.44e-05 | 5.44e-05 | 0.0 | 0.00 Modify | 0.29022 | 0.29022 | 0.29022 | 0.0 | 0.61 Other | | 0.03052 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695546.0 ave 695546 max 695546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695546 Ave neighs/atom = 86.943250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903821404605, Press = 0.0587625334937768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58306.626 -58306.626 -58631.059 -58631.059 313.77945 313.77945 45574.739 45574.739 557.13939 557.13939 44000 -58315.872 -58315.872 -58636.78 -58636.78 310.36988 310.36988 45581.798 45581.798 -542.83887 -542.83887 Loop time of 45.6064 on 1 procs for 1000 steps with 8000 atoms Performance: 1.894 ns/day, 12.668 hours/ns, 21.927 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.239 | 45.239 | 45.239 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052612 | 0.052612 | 0.052612 | 0.0 | 0.12 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.28466 | 0.28466 | 0.28466 | 0.0 | 0.62 Other | | 0.02968 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695842.0 ave 695842 max 695842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695842 Ave neighs/atom = 86.980250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.902015010155, Press = 2.72613121073706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58315.872 -58315.872 -58636.78 -58636.78 310.36988 310.36988 45581.798 45581.798 -542.83887 -542.83887 45000 -58307.91 -58307.91 -58633.475 -58633.475 314.87476 314.87476 45576.066 45576.066 508.31927 508.31927 Loop time of 46.5163 on 1 procs for 1000 steps with 8000 atoms Performance: 1.857 ns/day, 12.921 hours/ns, 21.498 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.146 | 46.146 | 46.146 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053465 | 0.053465 | 0.053465 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.28668 | 0.28668 | 0.28668 | 0.0 | 0.62 Other | | 0.03025 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695470.0 ave 695470 max 695470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695470 Ave neighs/atom = 86.933750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.907820067236, Press = -2.63471650283568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58307.91 -58307.91 -58633.475 -58633.475 314.87476 314.87476 45576.066 45576.066 508.31927 508.31927 46000 -58312.788 -58312.788 -58635.804 -58635.804 312.40915 312.40915 45576.57 45576.57 236.59788 236.59788 Loop time of 44.3513 on 1 procs for 1000 steps with 8000 atoms Performance: 1.948 ns/day, 12.320 hours/ns, 22.547 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.99 | 43.99 | 43.99 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051284 | 0.051284 | 0.051284 | 0.0 | 0.12 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.28072 | 0.28072 | 0.28072 | 0.0 | 0.63 Other | | 0.02905 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695684.0 ave 695684 max 695684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695684 Ave neighs/atom = 86.960500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.904045729248, Press = 3.88603761717365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58312.788 -58312.788 -58635.804 -58635.804 312.40915 312.40915 45576.57 45576.57 236.59788 236.59788 47000 -58304.515 -58304.515 -58629.03 -58629.03 313.85945 313.85945 45584.456 45584.456 -65.436708 -65.436708 Loop time of 47.6239 on 1 procs for 1000 steps with 8000 atoms Performance: 1.814 ns/day, 13.229 hours/ns, 20.998 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.243 | 47.243 | 47.243 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055049 | 0.055049 | 0.055049 | 0.0 | 0.12 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.29558 | 0.29558 | 0.29558 | 0.0 | 0.62 Other | | 0.03075 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695810.0 ave 695810 max 695810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695810 Ave neighs/atom = 86.976250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.913649611331, Press = -0.371064232086728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58304.515 -58304.515 -58629.03 -58629.03 313.85945 313.85945 45584.456 45584.456 -65.436708 -65.436708 48000 -58315.47 -58315.47 -58637.109 -58637.109 311.07654 311.07654 45571.694 45571.694 615.96462 615.96462 Loop time of 44.7421 on 1 procs for 1000 steps with 8000 atoms Performance: 1.931 ns/day, 12.428 hours/ns, 22.350 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.378 | 44.378 | 44.378 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052416 | 0.052416 | 0.052416 | 0.0 | 0.12 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.28186 | 0.28186 | 0.28186 | 0.0 | 0.63 Other | | 0.02936 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695786.0 ave 695786 max 695786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695786 Ave neighs/atom = 86.973250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.91008053936, Press = 2.68528699809699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58315.47 -58315.47 -58637.109 -58637.109 311.07654 311.07654 45571.694 45571.694 615.96462 615.96462 49000 -58308.026 -58308.026 -58631.29 -58631.29 312.64889 312.64889 45587.646 45587.646 -590.99416 -590.99416 Loop time of 43.1074 on 1 procs for 1000 steps with 8000 atoms Performance: 2.004 ns/day, 11.974 hours/ns, 23.198 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.751 | 42.751 | 42.751 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050534 | 0.050534 | 0.050534 | 0.0 | 0.12 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.27692 | 0.27692 | 0.27692 | 0.0 | 0.64 Other | | 0.02855 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695384.0 ave 695384 max 695384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695384 Ave neighs/atom = 86.923000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.911766832848, Press = -0.048018232227379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58308.026 -58308.026 -58631.29 -58631.29 312.64889 312.64889 45587.646 45587.646 -590.99416 -590.99416 50000 -58309.461 -58309.461 -58631.649 -58631.649 311.60819 311.60819 45570.441 45570.441 845.82133 845.82133 Loop time of 44.9646 on 1 procs for 1000 steps with 8000 atoms Performance: 1.922 ns/day, 12.490 hours/ns, 22.240 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.601 | 44.601 | 44.601 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051568 | 0.051568 | 0.051568 | 0.0 | 0.11 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.2831 | 0.2831 | 0.2831 | 0.0 | 0.63 Other | | 0.02928 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695604.0 ave 695604 max 695604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695604 Ave neighs/atom = 86.950500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.911080425628, Press = 2.41336532851186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58309.461 -58309.461 -58631.649 -58631.649 311.60819 311.60819 45570.441 45570.441 845.82133 845.82133 51000 -58296.47 -58296.47 -58625.832 -58625.832 318.5459 318.5459 45604.442 45604.442 -1876.9442 -1876.9442 Loop time of 43.7537 on 1 procs for 1000 steps with 8000 atoms Performance: 1.975 ns/day, 12.154 hours/ns, 22.855 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.395 | 43.395 | 43.395 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05097 | 0.05097 | 0.05097 | 0.0 | 0.12 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.27866 | 0.27866 | 0.27866 | 0.0 | 0.64 Other | | 0.02873 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695822.0 ave 695822 max 695822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695822 Ave neighs/atom = 86.977750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.953059784325, Press = -0.735087743470736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58296.47 -58296.47 -58625.832 -58625.832 318.5459 318.5459 45604.442 45604.442 -1876.9442 -1876.9442 52000 -58310.949 -58310.949 -58636.228 -58636.228 314.59846 314.59846 45548.151 45548.151 2761.8289 2761.8289 Loop time of 44.3926 on 1 procs for 1000 steps with 8000 atoms Performance: 1.946 ns/day, 12.331 hours/ns, 22.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.029 | 44.029 | 44.029 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053612 | 0.053612 | 0.053612 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.28086 | 0.28086 | 0.28086 | 0.0 | 0.63 Other | | 0.02913 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695706.0 ave 695706 max 695706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695706 Ave neighs/atom = 86.963250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.95968784679, Press = 3.36504793093869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58310.949 -58310.949 -58636.228 -58636.228 314.59846 314.59846 45548.151 45548.151 2761.8289 2761.8289 53000 -58311.772 -58311.772 -58639.211 -58639.211 316.68704 316.68704 45598.825 45598.825 -1940.4909 -1940.4909 Loop time of 44.224 on 1 procs for 1000 steps with 8000 atoms Performance: 1.954 ns/day, 12.284 hours/ns, 22.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.864 | 43.864 | 43.864 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051457 | 0.051457 | 0.051457 | 0.0 | 0.12 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.2793 | 0.2793 | 0.2793 | 0.0 | 0.63 Other | | 0.02907 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696000.0 ave 696000 max 696000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696000 Ave neighs/atom = 87.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 45579.2939575646 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0