# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.867570169270039*${_u_distance} variable latticeconst_converted equal 2.867570169270039*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86757016927004 Lattice spacing in x,y,z = 2.8675702 2.8675702 2.8675702 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.675702 28.675702 28.675702) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23579.9110015415 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*1*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23579.9110015415*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23579.9110015415 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8473.9162 -8473.9162 -8559.9992 -8559.9992 333.15 333.15 23579.911 23579.911 3899.3732 3899.3732 1000 -8389.2501 -8389.2501 -8475.8401 -8475.8401 335.11213 335.11213 23836.223 23836.223 -1747.9231 -1747.9231 Loop time of 102.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.479 hours/ns, 9.754 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.31 | 102.31 | 102.31 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037812 | 0.037812 | 0.037812 | 0.0 | 0.04 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.15441 | 0.15441 | 0.15441 | 0.0 | 0.15 Other | | 0.02099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8389.2501 -8389.2501 -8475.8401 -8475.8401 335.11213 335.11213 23836.223 23836.223 -1747.9231 -1747.9231 2000 -8386.5037 -8386.5037 -8470.7022 -8470.7022 325.85719 325.85719 23825.386 23825.386 -561.86971 -561.86971 Loop time of 135.178 on 1 procs for 1000 steps with 2000 atoms Performance: 0.639 ns/day, 37.549 hours/ns, 7.398 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.98 | 134.98 | 134.98 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 0.02 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.1647 | 0.1647 | 0.1647 | 0.0 | 0.12 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239092.0 ave 239092 max 239092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239092 Ave neighs/atom = 119.54600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8386.5037 -8386.5037 -8470.7022 -8470.7022 325.85719 325.85719 23825.386 23825.386 -561.86971 -561.86971 3000 -8389.5736 -8389.5736 -8474.8283 -8474.8283 329.94432 329.94432 23790.401 23790.401 1526.3866 1526.3866 Loop time of 138.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.625 ns/day, 38.412 hours/ns, 7.232 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.99 | 137.99 | 137.99 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046959 | 0.046959 | 0.046959 | 0.0 | 0.03 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.21493 | 0.21493 | 0.21493 | 0.0 | 0.16 Other | | 0.02768 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239484.0 ave 239484 max 239484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239484 Ave neighs/atom = 119.74200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8389.5736 -8389.5736 -8474.8283 -8474.8283 329.94432 329.94432 23790.401 23790.401 1526.3866 1526.3866 4000 -8385.9883 -8385.9883 -8469.8152 -8469.8152 324.41881 324.41881 23822.437 23822.437 -59.280655 -59.280655 Loop time of 135.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.639 ns/day, 37.572 hours/ns, 7.393 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.97 | 134.97 | 134.97 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026716 | 0.026716 | 0.026716 | 0.0 | 0.02 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.21528 | 0.21528 | 0.21528 | 0.0 | 0.16 Other | | 0.05104 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239750.0 ave 239750 max 239750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239750 Ave neighs/atom = 119.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8385.9883 -8385.9883 -8469.8152 -8469.8152 324.41881 324.41881 23822.437 23822.437 -59.280655 -59.280655 5000 -8390.3692 -8390.3692 -8474.2774 -8474.2774 324.73333 324.73333 23826.057 23826.057 -896.30477 -896.30477 Loop time of 135.698 on 1 procs for 1000 steps with 2000 atoms Performance: 0.637 ns/day, 37.694 hours/ns, 7.369 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.41 | 135.41 | 135.41 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030791 | 0.030791 | 0.030791 | 0.0 | 0.02 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.25103 | 0.25103 | 0.25103 | 0.0 | 0.18 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239362.0 ave 239362 max 239362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239362 Ave neighs/atom = 119.68100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 328.77276228231, Press = 458.872702577409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8390.3692 -8390.3692 -8474.2774 -8474.2774 324.73333 324.73333 23826.057 23826.057 -896.30477 -896.30477 6000 -8387.8555 -8387.8555 -8473.7497 -8473.7497 332.41938 332.41938 23783.85 23783.85 2019.0455 2019.0455 Loop time of 135.293 on 1 procs for 1000 steps with 2000 atoms Performance: 0.639 ns/day, 37.581 hours/ns, 7.391 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.09 | 135.09 | 135.09 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026981 | 0.026981 | 0.026981 | 0.0 | 0.02 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.14826 | 0.14826 | 0.14826 | 0.0 | 0.11 Other | | 0.03074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238998.0 ave 238998 max 238998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238998 Ave neighs/atom = 119.49900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.187146055522, Press = 55.5385570171614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8387.8555 -8387.8555 -8473.7497 -8473.7497 332.41938 332.41938 23783.85 23783.85 2019.0455 2019.0455 7000 -8386.9311 -8386.9311 -8472.2813 -8472.2813 330.31421 330.31421 23827.722 23827.722 -730.76064 -730.76064 Loop time of 138.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.625 ns/day, 38.424 hours/ns, 7.229 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.1 | 138.1 | 138.1 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046782 | 0.046782 | 0.046782 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.17017 | 0.17017 | 0.17017 | 0.0 | 0.12 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240014.0 ave 240014 max 240014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240014 Ave neighs/atom = 120.00700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.114494406611, Press = -29.1329622256905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8386.9311 -8386.9311 -8472.2813 -8472.2813 330.31421 330.31421 23827.722 23827.722 -730.76064 -730.76064 8000 -8386.9594 -8386.9594 -8474.3882 -8474.3882 338.35871 338.35871 23848.089 23848.089 -2279.045 -2279.045 Loop time of 138.191 on 1 procs for 1000 steps with 2000 atoms Performance: 0.625 ns/day, 38.386 hours/ns, 7.236 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.98 | 137.98 | 137.98 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046751 | 0.046751 | 0.046751 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.1517 | 0.1517 | 0.1517 | 0.0 | 0.11 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239362.0 ave 239362 max 239362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239362 Ave neighs/atom = 119.68100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.274468106587, Press = 22.9565261465382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8386.9594 -8386.9594 -8474.3882 -8474.3882 338.35871 338.35871 23848.089 23848.089 -2279.045 -2279.045 9000 -8386.3025 -8386.3025 -8473.905 -8473.905 339.03073 339.03073 23794.211 23794.211 1541.5382 1541.5382 Loop time of 131.676 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.577 hours/ns, 7.594 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.46 | 131.46 | 131.46 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054404 | 0.054404 | 0.054404 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.14114 | 0.14114 | 0.14114 | 0.0 | 0.11 Other | | 0.0162 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238664.0 ave 238664 max 238664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238664 Ave neighs/atom = 119.33200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.99542629499, Press = 12.5457483416413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8386.3025 -8386.3025 -8473.905 -8473.905 339.03073 339.03073 23794.211 23794.211 1541.5382 1541.5382 10000 -8391.974 -8391.974 -8476.0724 -8476.0724 325.46927 325.46927 23810.56 23810.56 -143.61528 -143.61528 Loop time of 129.617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 36.005 hours/ns, 7.715 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.38 | 129.38 | 129.38 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059327 | 0.059327 | 0.059327 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.1319 | 0.1319 | 0.1319 | 0.0 | 0.10 Other | | 0.05086 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239768.0 ave 239768 max 239768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239768 Ave neighs/atom = 119.88400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.158514257872, Press = 2.58101549475039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8391.974 -8391.974 -8476.0724 -8476.0724 325.46927 325.46927 23810.56 23810.56 -143.61528 -143.61528 11000 -8386.2733 -8386.2733 -8473.5937 -8473.5937 337.93872 337.93872 23823.717 23823.717 -505.52764 -505.52764 Loop time of 131.489 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.525 hours/ns, 7.605 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.21 | 131.21 | 131.21 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046231 | 0.046231 | 0.046231 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.21958 | 0.21958 | 0.21958 | 0.0 | 0.17 Other | | 0.01073 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239440.0 ave 239440 max 239440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239440 Ave neighs/atom = 119.72000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.007052799307, Press = 4.62948848075032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8386.2733 -8386.2733 -8473.5937 -8473.5937 337.93872 337.93872 23823.717 23823.717 -505.52764 -505.52764 12000 -8386.063 -8386.063 -8472.6537 -8472.6537 335.11498 335.11498 23815.382 23815.382 216.17203 216.17203 Loop time of 129.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.899 hours/ns, 7.738 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.99 | 128.99 | 128.99 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046467 | 0.046467 | 0.046467 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.16871 | 0.16871 | 0.16871 | 0.0 | 0.13 Other | | 0.03096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239150.0 ave 239150 max 239150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239150 Ave neighs/atom = 119.57500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.912718516124, Press = 5.11159268356453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8386.063 -8386.063 -8472.6537 -8472.6537 335.11498 335.11498 23815.382 23815.382 216.17203 216.17203 13000 -8387.416 -8387.416 -8473.2428 -8473.2428 332.15844 332.15844 23815.524 23815.524 164.01594 164.01594 Loop time of 130.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.228 hours/ns, 7.667 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.07 | 130.07 | 130.07 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097466 | 0.097466 | 0.097466 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.22092 | 0.22092 | 0.22092 | 0.0 | 0.17 Other | | 0.03095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239488.0 ave 239488 max 239488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239488 Ave neighs/atom = 119.74400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.777967558775, Press = 1.91171237661557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8387.416 -8387.416 -8473.2428 -8473.2428 332.15844 332.15844 23815.524 23815.524 164.01594 164.01594 14000 -8389.6769 -8389.6769 -8475.4454 -8475.4454 331.93311 331.93311 23826.143 23826.143 -933.48876 -933.48876 Loop time of 122.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.707 ns/day, 33.964 hours/ns, 8.178 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.04 | 122.04 | 122.04 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086983 | 0.086983 | 0.086983 | 0.0 | 0.07 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.13401 | 0.13401 | 0.13401 | 0.0 | 0.11 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239244.0 ave 239244 max 239244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239244 Ave neighs/atom = 119.62200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.500524590365, Press = 2.15135644632504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8389.6769 -8389.6769 -8475.4454 -8475.4454 331.93311 331.93311 23826.143 23826.143 -933.48876 -933.48876 15000 -8390.3588 -8390.3588 -8474.8075 -8474.8075 326.82543 326.82543 23802.07 23802.07 679.36991 679.36991 Loop time of 126.45 on 1 procs for 1000 steps with 2000 atoms Performance: 0.683 ns/day, 35.125 hours/ns, 7.908 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.22 | 126.22 | 126.22 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066239 | 0.066239 | 0.066239 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.12 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238998.0 ave 238998 max 238998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238998 Ave neighs/atom = 119.49900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.554605716429, Press = 5.97363675878732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8390.3588 -8390.3588 -8474.8075 -8474.8075 326.82543 326.82543 23802.07 23802.07 679.36991 679.36991 16000 -8386.8136 -8386.8136 -8475.0967 -8475.0967 341.66461 341.66461 23792.514 23792.514 1626.3784 1626.3784 Loop time of 122.071 on 1 procs for 1000 steps with 2000 atoms Performance: 0.708 ns/day, 33.908 hours/ns, 8.192 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.75 | 121.75 | 121.75 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10647 | 0.10647 | 0.10647 | 0.0 | 0.09 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.17965 | 0.17965 | 0.17965 | 0.0 | 0.15 Other | | 0.03088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239488.0 ave 239488 max 239488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239488 Ave neighs/atom = 119.74400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.790452332329, Press = -2.64979039061422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8386.8136 -8386.8136 -8475.0967 -8475.0967 341.66461 341.66461 23792.514 23792.514 1626.3784 1626.3784 17000 -8385.267 -8385.267 -8473.0718 -8473.0718 339.81345 339.81345 23862.33 23862.33 -3027.7326 -3027.7326 Loop time of 122.088 on 1 procs for 1000 steps with 2000 atoms Performance: 0.708 ns/day, 33.913 hours/ns, 8.191 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.9 | 121.9 | 121.9 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026131 | 0.026131 | 0.026131 | 0.0 | 0.02 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.09 Other | | 0.05089 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239526.0 ave 239526 max 239526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239526 Ave neighs/atom = 119.76300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.894122584902, Press = -0.554338821980968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8385.267 -8385.267 -8473.0718 -8473.0718 339.81345 339.81345 23862.33 23862.33 -3027.7326 -3027.7326 18000 -8389.7832 -8389.7832 -8474.7687 -8474.7687 328.90264 328.90264 23801.731 23801.731 650.7963 650.7963 Loop time of 125.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.690 ns/day, 34.807 hours/ns, 7.981 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.07 | 125.07 | 125.07 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026887 | 0.026887 | 0.026887 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.17896 | 0.17896 | 0.17896 | 0.0 | 0.14 Other | | 0.03073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238536.0 ave 238536 max 238536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238536 Ave neighs/atom = 119.26800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.731909615318, Press = 7.11877503531203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8389.7832 -8389.7832 -8474.7687 -8474.7687 328.90264 328.90264 23801.731 23801.731 650.7963 650.7963 19000 -8385.5548 -8385.5548 -8471.1363 -8471.1363 331.20928 331.20928 23796.93 23796.93 1651.723 1651.723 Loop time of 105.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.403 hours/ns, 9.447 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.71 | 105.71 | 105.71 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026223 | 0.026223 | 0.026223 | 0.0 | 0.02 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.10217 | 0.10217 | 0.10217 | 0.0 | 0.10 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239620.0 ave 239620 max 239620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239620 Ave neighs/atom = 119.81000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.585238159242, Press = -0.77804790245105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8385.5548 -8385.5548 -8471.1363 -8471.1363 331.20928 331.20928 23796.93 23796.93 1651.723 1651.723 20000 -8390.587 -8390.587 -8476.0365 -8476.0365 330.69831 330.69831 23821.67 23821.67 -862.01886 -862.01886 Loop time of 101.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.847 ns/day, 28.325 hours/ns, 9.807 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.84 | 101.84 | 101.84 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026272 | 0.026272 | 0.026272 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.094527 | 0.094527 | 0.094527 | 0.0 | 0.09 Other | | 0.01067 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239988.0 ave 239988 max 239988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239988 Ave neighs/atom = 119.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.521413455805, Press = 0.895042186771748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8390.587 -8390.587 -8476.0365 -8476.0365 330.69831 330.69831 23821.67 23821.67 -862.01886 -862.01886 21000 -8384.7323 -8384.7323 -8474.618 -8474.618 347.86684 347.86684 23818.665 23818.665 -200.98046 -200.98046 Loop time of 100.731 on 1 procs for 1000 steps with 2000 atoms Performance: 0.858 ns/day, 27.981 hours/ns, 9.927 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.55 | 100.55 | 100.55 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026285 | 0.026285 | 0.026285 | 0.0 | 0.03 Output | 6.57e-05 | 6.57e-05 | 6.57e-05 | 0.0 | 0.00 Modify | 0.14857 | 0.14857 | 0.14857 | 0.0 | 0.15 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239170.0 ave 239170 max 239170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239170 Ave neighs/atom = 119.58500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.640615953979, Press = 2.32029988609946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8384.7323 -8384.7323 -8474.618 -8474.618 347.86684 347.86684 23818.665 23818.665 -200.98046 -200.98046 22000 -8387.9654 -8387.9654 -8474.321 -8474.321 334.20511 334.20511 23807.486 23807.486 500.22487 500.22487 Loop time of 107.905 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.974 hours/ns, 9.267 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.68 | 107.68 | 107.68 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066178 | 0.066178 | 0.066178 | 0.0 | 0.06 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.14 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239488.0 ave 239488 max 239488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239488 Ave neighs/atom = 119.74400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.68934216763, Press = 0.487804880469045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8387.9654 -8387.9654 -8474.321 -8474.321 334.20511 334.20511 23807.486 23807.486 500.22487 500.22487 23000 -8391.1607 -8391.1607 -8475.2759 -8475.2759 325.53435 325.53435 23828.709 23828.709 -1224.8912 -1224.8912 Loop time of 108.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.794 ns/day, 30.240 hours/ns, 9.186 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.7 | 108.7 | 108.7 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026167 | 0.026167 | 0.026167 | 0.0 | 0.02 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.10825 | 0.10825 | 0.10825 | 0.0 | 0.10 Other | | 0.03096 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239650.0 ave 239650 max 239650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239650 Ave neighs/atom = 119.82500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.672578790596, Press = -0.373986634666636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8391.1607 -8391.1607 -8475.2759 -8475.2759 325.53435 325.53435 23828.709 23828.709 -1224.8912 -1224.8912 24000 -8387.1198 -8387.1198 -8473.337 -8473.337 333.66977 333.66977 23819.472 23819.472 -144.75478 -144.75478 Loop time of 104.488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.025 hours/ns, 9.570 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.26 | 104.26 | 104.26 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066374 | 0.066374 | 0.066374 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.10 Other | | 0.05086 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239118.0 ave 239118 max 239118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239118 Ave neighs/atom = 119.55900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.61416691813, Press = 4.92458005291852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8387.1198 -8387.1198 -8473.337 -8473.337 333.66977 333.66977 23819.472 23819.472 -144.75478 -144.75478 25000 -8392.0756 -8392.0756 -8477.366 -8477.366 330.08238 330.08238 23768.63 23768.63 2758.8504 2758.8504 Loop time of 115.59 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.108 hours/ns, 8.651 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.35 | 115.35 | 115.35 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046297 | 0.046297 | 0.046297 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.18204 | 0.18204 | 0.18204 | 0.0 | 0.16 Other | | 0.01056 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239346.0 ave 239346 max 239346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239346 Ave neighs/atom = 119.67300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.564023141229, Press = -0.371261401975178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8392.0756 -8392.0756 -8477.366 -8477.366 330.08238 330.08238 23768.63 23768.63 2758.8504 2758.8504 26000 -8387.2651 -8387.2651 -8473.0722 -8473.0722 332.08267 332.08267 23848.617 23848.617 -2179.2209 -2179.2209 Loop time of 103.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.784 hours/ns, 9.650 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.42 | 103.42 | 103.42 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066261 | 0.066261 | 0.066261 | 0.0 | 0.06 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.12746 | 0.12746 | 0.12746 | 0.0 | 0.12 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239884.0 ave 239884 max 239884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239884 Ave neighs/atom = 119.94200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.500416294721, Press = -1.1960892249341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8387.2651 -8387.2651 -8473.0722 -8473.0722 332.08267 332.08267 23848.617 23848.617 -2179.2209 -2179.2209 27000 -8388.0178 -8388.0178 -8472.2521 -8472.2521 325.99545 325.99545 23810.585 23810.585 570.27608 570.27608 Loop time of 119.767 on 1 procs for 1000 steps with 2000 atoms Performance: 0.721 ns/day, 33.268 hours/ns, 8.350 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.54 | 119.54 | 119.54 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046266 | 0.046266 | 0.046266 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.1683 | 0.1683 | 0.1683 | 0.0 | 0.14 Other | | 0.01064 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239132.0 ave 239132 max 239132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239132 Ave neighs/atom = 119.56600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.582553840128, Press = 2.63574619254486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8388.0178 -8388.0178 -8472.2521 -8472.2521 325.99545 325.99545 23810.585 23810.585 570.27608 570.27608 28000 -8387.3869 -8387.3869 -8475.7035 -8475.7035 341.79436 341.79436 23808.514 23808.514 464.87592 464.87592 Loop time of 111.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.774 ns/day, 31.003 hours/ns, 8.960 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.45 | 111.45 | 111.45 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046314 | 0.046314 | 0.046314 | 0.0 | 0.04 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.10877 | 0.10877 | 0.10877 | 0.0 | 0.10 Other | | 0.01073 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239596.0 ave 239596 max 239596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239596 Ave neighs/atom = 119.79800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.58375281856, Press = 0.190186614221154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8387.3869 -8387.3869 -8475.7035 -8475.7035 341.79436 341.79436 23808.514 23808.514 464.87592 464.87592 29000 -8391.416 -8391.416 -8475.5628 -8475.5628 325.65669 325.65669 23817.374 23817.374 -369.48977 -369.48977 Loop time of 106.619 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.616 hours/ns, 9.379 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.43 | 106.43 | 106.43 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026117 | 0.026117 | 0.026117 | 0.0 | 0.02 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.14 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239238.0 ave 239238 max 239238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239238 Ave neighs/atom = 119.61900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.588410080583, Press = 0.877977146828887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8391.416 -8391.416 -8475.5628 -8475.5628 325.65669 325.65669 23817.374 23817.374 -369.48977 -369.48977 30000 -8386.5935 -8386.5935 -8471.8825 -8471.8825 330.07754 330.07754 23806.755 23806.755 949.85263 949.85263 Loop time of 102.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.456 hours/ns, 9.762 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.23 | 102.23 | 102.23 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026204 | 0.026204 | 0.026204 | 0.0 | 0.03 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.15374 | 0.15374 | 0.15374 | 0.0 | 0.15 Other | | 0.03078 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239280.0 ave 239280 max 239280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239280 Ave neighs/atom = 119.64000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.472790324972, Press = 0.96299066258438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8386.5935 -8386.5935 -8471.8825 -8471.8825 330.07754 330.07754 23806.755 23806.755 949.85263 949.85263 31000 -8392.6587 -8392.6587 -8477.3765 -8477.3765 327.8669 327.8669 23804.663 23804.663 102.97729 102.97729 Loop time of 107.609 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.891 hours/ns, 9.293 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.34 | 107.34 | 107.34 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025843 | 0.025843 | 0.025843 | 0.0 | 0.02 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.2275 | 0.2275 | 0.2275 | 0.0 | 0.21 Other | | 0.01065 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239322.0 ave 239322 max 239322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239322 Ave neighs/atom = 119.66100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.460909803332, Press = -2.23067525334103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8392.6587 -8392.6587 -8477.3765 -8477.3765 327.8669 327.8669 23804.663 23804.663 102.97729 102.97729 32000 -8386.9737 -8386.9737 -8472.8629 -8472.8629 332.39986 332.39986 23858.815 23858.815 -2845.4114 -2845.4114 Loop time of 101.078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.855 ns/day, 28.077 hours/ns, 9.893 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.87 | 100.87 | 100.87 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066055 | 0.066055 | 0.066055 | 0.0 | 0.07 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.1098 | 0.1098 | 0.1098 | 0.0 | 0.11 Other | | 0.03072 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239500.0 ave 239500 max 239500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239500 Ave neighs/atom = 119.75000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.390889613658, Press = 0.802081095232327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8386.9737 -8386.9737 -8472.8629 -8472.8629 332.39986 332.39986 23858.815 23858.815 -2845.4114 -2845.4114 33000 -8390.8254 -8390.8254 -8475.0897 -8475.0897 326.11146 326.11146 23784.009 23784.009 1908.6773 1908.6773 Loop time of 108.9 on 1 procs for 1000 steps with 2000 atoms Performance: 0.793 ns/day, 30.250 hours/ns, 9.183 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.63 | 108.63 | 108.63 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066444 | 0.066444 | 0.066444 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.18891 | 0.18891 | 0.18891 | 0.0 | 0.17 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238670.0 ave 238670 max 238670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238670 Ave neighs/atom = 119.33500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.37401694869, Press = 2.7001994154954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8390.8254 -8390.8254 -8475.0897 -8475.0897 326.11146 326.11146 23784.009 23784.009 1908.6773 1908.6773 34000 -8387.1108 -8387.1108 -8473.2051 -8473.2051 333.19374 333.19374 23808.033 23808.033 589.56989 589.56989 Loop time of 109.757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.787 ns/day, 30.488 hours/ns, 9.111 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.55 | 109.55 | 109.55 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046031 | 0.046031 | 0.046031 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.14 Other | | 0.01067 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239758.0 ave 239758 max 239758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239758 Ave neighs/atom = 119.87900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.369904465605, Press = -1.29818482821453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8387.1108 -8387.1108 -8473.2051 -8473.2051 333.19374 333.19374 23808.033 23808.033 589.56989 589.56989 35000 -8391.7963 -8391.7963 -8476.5129 -8476.5129 327.86219 327.86219 23825.891 23825.891 -1120.792 -1120.792 Loop time of 111.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.773 ns/day, 31.044 hours/ns, 8.948 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.53 | 111.53 | 111.53 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065945 | 0.065945 | 0.065945 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.12924 | 0.12924 | 0.12924 | 0.0 | 0.12 Other | | 0.0308 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239472.0 ave 239472 max 239472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239472 Ave neighs/atom = 119.73600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.286846388, Press = 0.918726480657886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8391.7963 -8391.7963 -8476.5129 -8476.5129 327.86219 327.86219 23825.891 23825.891 -1120.792 -1120.792 36000 -8387.9343 -8387.9343 -8472.5015 -8472.5015 327.28387 327.28387 23803.64 23803.64 1111.3275 1111.3275 Loop time of 100.162 on 1 procs for 1000 steps with 2000 atoms Performance: 0.863 ns/day, 27.823 hours/ns, 9.984 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.977 | 99.977 | 99.977 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026194 | 0.026194 | 0.026194 | 0.0 | 0.03 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.15 Other | | 0.01067 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238960.0 ave 238960 max 238960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238960 Ave neighs/atom = 119.48000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.341552184829, Press = 0.736462038048794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8387.9343 -8387.9343 -8472.5015 -8472.5015 327.28387 327.28387 23803.64 23803.64 1111.3275 1111.3275 37000 -8389.0954 -8389.0954 -8474.2495 -8474.2495 329.55545 329.55545 23813.923 23813.923 79.884942 79.884942 Loop time of 109.107 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.307 hours/ns, 9.165 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.94 | 108.94 | 108.94 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047656 | 0.047656 | 0.047656 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.11105 | 0.11105 | 0.11105 | 0.0 | 0.10 Other | | 0.01063 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239622.0 ave 239622 max 239622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239622 Ave neighs/atom = 119.81100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.420229145941, Press = -0.358506334150234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8389.0954 -8389.0954 -8474.2495 -8474.2495 329.55545 329.55545 23813.923 23813.923 79.884942 79.884942 38000 -8387.1859 -8387.1859 -8473.1246 -8473.1246 332.5913 332.5913 23824.362 23824.362 -454.7133 -454.7133 Loop time of 110.828 on 1 procs for 1000 steps with 2000 atoms Performance: 0.780 ns/day, 30.786 hours/ns, 9.023 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.7 | 110.7 | 110.7 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026213 | 0.026213 | 0.026213 | 0.0 | 0.02 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089994 | 0.089994 | 0.089994 | 0.0 | 0.08 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239414.0 ave 239414 max 239414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239414 Ave neighs/atom = 119.70700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.438830812521, Press = 0.365778073909171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8387.1859 -8387.1859 -8473.1246 -8473.1246 332.5913 332.5913 23824.362 23824.362 -454.7133 -454.7133 39000 -8391.712 -8391.712 -8476.6085 -8476.6085 328.55819 328.55819 23801.966 23801.966 505.57143 505.57143 Loop time of 105.444 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.290 hours/ns, 9.484 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.25 | 105.25 | 105.25 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02636 | 0.02636 | 0.02636 | 0.0 | 0.02 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.15919 | 0.15919 | 0.15919 | 0.0 | 0.15 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239480.0 ave 239480 max 239480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239480 Ave neighs/atom = 119.74000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.405187468929, Press = 0.486351636932456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8391.712 -8391.712 -8476.6085 -8476.6085 328.55819 328.55819 23801.966 23801.966 505.57143 505.57143 40000 -8389.0425 -8389.0425 -8474.991 -8474.991 332.62966 332.62966 23808.489 23808.489 231.97087 231.97087 Loop time of 100.557 on 1 procs for 1000 steps with 2000 atoms Performance: 0.859 ns/day, 27.933 hours/ns, 9.945 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.38 | 100.38 | 100.38 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046169 | 0.046169 | 0.046169 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.12 Other | | 0.01066 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239558.0 ave 239558 max 239558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239558 Ave neighs/atom = 119.77900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.426681385087, Press = -1.4691656452042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8389.0425 -8389.0425 -8474.991 -8474.991 332.62966 332.62966 23808.489 23808.489 231.97087 231.97087 41000 -8385.5821 -8385.5821 -8469.9824 -8469.9824 326.63777 326.63777 23866.144 23866.144 -3043.5078 -3043.5078 Loop time of 106.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.458 hours/ns, 9.430 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.89 | 105.89 | 105.89 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026031 | 0.026031 | 0.026031 | 0.0 | 0.02 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12809 | 0.12809 | 0.12809 | 0.0 | 0.12 Other | | 0.01063 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239518.0 ave 239518 max 239518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239518 Ave neighs/atom = 119.75900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.446669523007, Press = 1.01217554177467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8385.5821 -8385.5821 -8469.9824 -8469.9824 326.63777 326.63777 23866.144 23866.144 -3043.5078 -3043.5078 42000 -8387.2482 -8387.2482 -8474.5174 -8474.5174 337.7408 337.7408 23771.389 23771.389 3098.8165 3098.8165 Loop time of 103.315 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.698 hours/ns, 9.679 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.17 | 103.17 | 103.17 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026274 | 0.026274 | 0.026274 | 0.0 | 0.03 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.10998 | 0.10998 | 0.10998 | 0.0 | 0.11 Other | | 0.0106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238766.0 ave 238766 max 238766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238766 Ave neighs/atom = 119.38300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.527813325281, Press = 1.72559622724668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8387.2482 -8387.2482 -8474.5174 -8474.5174 337.7408 337.7408 23771.389 23771.389 3098.8165 3098.8165 43000 -8385.5275 -8385.5275 -8473.677 -8473.677 341.14791 341.14791 23817.778 23817.778 41.94942 41.94942 Loop time of 102.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.845 ns/day, 28.401 hours/ns, 9.780 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.06 | 102.06 | 102.06 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026141 | 0.026141 | 0.026141 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.14 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240130.0 ave 240130 max 240130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240130 Ave neighs/atom = 120.06500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.563680257711, Press = -1.38430196190437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8385.5275 -8385.5275 -8473.677 -8473.677 341.14791 341.14791 23817.778 23817.778 41.94942 41.94942 44000 -8390.5117 -8390.5117 -8476.516 -8476.516 332.84561 332.84561 23837.329 23837.329 -1865.91 -1865.91 Loop time of 104.892 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.137 hours/ns, 9.534 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.73 | 104.73 | 104.73 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 0.02 Output | 6.89e-05 | 6.89e-05 | 6.89e-05 | 0.0 | 0.00 Modify | 0.12907 | 0.12907 | 0.12907 | 0.0 | 0.12 Other | | 0.0107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239164.0 ave 239164 max 239164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239164 Ave neighs/atom = 119.58200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.577763271863, Press = 0.499840333343131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8390.5117 -8390.5117 -8476.516 -8476.516 332.84561 332.84561 23837.329 23837.329 -1865.91 -1865.91 45000 -8389.2316 -8389.2316 -8473.5716 -8473.5716 326.40467 326.40467 23787.705 23787.705 1980.7643 1980.7643 Loop time of 97.6531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.126 hours/ns, 10.240 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.487 | 97.487 | 97.487 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026237 | 0.026237 | 0.026237 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12931 | 0.12931 | 0.12931 | 0.0 | 0.13 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238966.0 ave 238966 max 238966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238966 Ave neighs/atom = 119.48300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.573851103744, Press = 1.07110135701525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8389.2316 -8389.2316 -8473.5716 -8473.5716 326.40467 326.40467 23787.705 23787.705 1980.7643 1980.7643 46000 -8388.5125 -8388.5125 -8473.742 -8473.742 329.84663 329.84663 23815.604 23815.604 -59.112109 -59.112109 Loop time of 99.8984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.750 hours/ns, 10.010 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.642 | 99.642 | 99.642 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026398 | 0.026398 | 0.026398 | 0.0 | 0.03 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.21911 | 0.21911 | 0.21911 | 0.0 | 0.22 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239656.0 ave 239656 max 239656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239656 Ave neighs/atom = 119.82800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.596822868184, Press = -1.55538459627355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8388.5125 -8388.5125 -8473.742 -8473.742 329.84663 329.84663 23815.604 23815.604 -59.112109 -59.112109 47000 -8385.9741 -8385.9741 -8474.4429 -8474.4429 342.38347 342.38347 23845.899 23845.899 -2028.4138 -2028.4138 Loop time of 89.0607 on 1 procs for 1000 steps with 2000 atoms Performance: 0.970 ns/day, 24.739 hours/ns, 11.228 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.925 | 88.925 | 88.925 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036125 | 0.036125 | 0.036125 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.088524 | 0.088524 | 0.088524 | 0.0 | 0.10 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239248.0 ave 239248 max 239248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239248 Ave neighs/atom = 119.62400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.599875770619, Press = 0.837727371822792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8385.9741 -8385.9741 -8474.4429 -8474.4429 342.38347 342.38347 23845.899 23845.899 -2028.4138 -2028.4138 48000 -8389.1813 -8389.1813 -8474.3858 -8474.3858 329.74992 329.74992 23750.387 23750.387 4282.8859 4282.8859 Loop time of 95.3787 on 1 procs for 1000 steps with 2000 atoms Performance: 0.906 ns/day, 26.494 hours/ns, 10.485 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.233 | 95.233 | 95.233 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026093 | 0.026093 | 0.026093 | 0.0 | 0.03 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.10885 | 0.10885 | 0.10885 | 0.0 | 0.11 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238872.0 ave 238872 max 238872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238872 Ave neighs/atom = 119.43600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.620813095414, Press = 1.6637891801879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8389.1813 -8389.1813 -8474.3858 -8474.3858 329.74992 329.74992 23750.387 23750.387 4282.8859 4282.8859 49000 -8387.1727 -8387.1727 -8474.2939 -8474.2939 337.16787 337.16787 23825.253 23825.253 -768.53059 -768.53059 Loop time of 94.338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.916 ns/day, 26.205 hours/ns, 10.600 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.168 | 94.168 | 94.168 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046181 | 0.046181 | 0.046181 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.093195 | 0.093195 | 0.093195 | 0.0 | 0.10 Other | | 0.03069 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240376.0 ave 240376 max 240376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240376 Ave neighs/atom = 120.18800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.609081285978, Press = -2.57655226412454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8387.1727 -8387.1727 -8474.2939 -8474.2939 337.16787 337.16787 23825.253 23825.253 -768.53059 -768.53059 50000 -8388.9076 -8388.9076 -8474.0637 -8474.0637 329.56288 329.56288 23833.538 23833.538 -1324.8691 -1324.8691 Loop time of 94.6559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.913 ns/day, 26.293 hours/ns, 10.565 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.469 | 94.469 | 94.469 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086614 | 0.086614 | 0.086614 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088795 | 0.088795 | 0.088795 | 0.0 | 0.09 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239018.0 ave 239018 max 239018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239018 Ave neighs/atom = 119.50900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.654423792659, Press = 0.86057985390656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8388.9076 -8388.9076 -8474.0637 -8474.0637 329.56288 329.56288 23833.538 23833.538 -1324.8691 -1324.8691 51000 -8382.464 -8382.464 -8471.1465 -8471.1465 343.21051 343.21051 23800.564 23800.564 1548.7313 1548.7313 Loop time of 95.8055 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.613 hours/ns, 10.438 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.638 | 95.638 | 95.638 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048305 | 0.048305 | 0.048305 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.11 Other | | 0.01058 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239200.0 ave 239200 max 239200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239200 Ave neighs/atom = 119.60000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.686329446592, Press = 0.80033762627315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8382.464 -8382.464 -8471.1465 -8471.1465 343.21051 343.21051 23800.564 23800.564 1548.7313 1548.7313 52000 -8389.044 -8389.044 -8473.847 -8473.847 328.1964 328.1964 23817.839 23817.839 -229.12933 -229.12933 Loop time of 92.1548 on 1 procs for 1000 steps with 2000 atoms Performance: 0.938 ns/day, 25.599 hours/ns, 10.851 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.011 | 92.011 | 92.011 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026348 | 0.026348 | 0.026348 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10683 | 0.10683 | 0.10683 | 0.0 | 0.12 Other | | 0.01061 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239682.0 ave 239682 max 239682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239682 Ave neighs/atom = 119.84100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.746419350341, Press = -1.20800939208453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8389.044 -8389.044 -8473.847 -8473.847 328.1964 328.1964 23817.839 23817.839 -229.12933 -229.12933 53000 -8387.6356 -8387.6356 -8473.5028 -8473.5028 332.31496 332.31496 23848.685 23848.685 -2281.123 -2281.123 Loop time of 91.4608 on 1 procs for 1000 steps with 2000 atoms Performance: 0.945 ns/day, 25.406 hours/ns, 10.934 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.334 | 91.334 | 91.334 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026578 | 0.026578 | 0.026578 | 0.0 | 0.03 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.089885 | 0.089885 | 0.089885 | 0.0 | 0.10 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239286.0 ave 239286 max 239286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239286 Ave neighs/atom = 119.64300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.78836412861, Press = 1.36470166128264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8387.6356 -8387.6356 -8473.5028 -8473.5028 332.31496 332.31496 23848.685 23848.685 -2281.123 -2281.123 54000 -8383.4834 -8383.4834 -8471.1418 -8471.1418 339.24721 339.24721 23751.73 23751.73 4832.661 4832.661 Loop time of 96.9655 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.935 hours/ns, 10.313 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.769 | 96.769 | 96.769 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056381 | 0.056381 | 0.056381 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.1289 | 0.1289 | 0.1289 | 0.0 | 0.13 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238774.0 ave 238774 max 238774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238774 Ave neighs/atom = 119.38700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.819982906418, Press = 1.60276662389441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8383.4834 -8383.4834 -8471.1418 -8471.1418 339.24721 339.24721 23751.73 23751.73 4832.661 4832.661 55000 -8389.4922 -8389.4922 -8473.6334 -8473.6334 325.635 325.635 23819.646 23819.646 -228.1383 -228.1383 Loop time of 99.9724 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.770 hours/ns, 10.003 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.828 | 99.828 | 99.828 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025418 | 0.025418 | 0.025418 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.11 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240642.0 ave 240642 max 240642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240642 Ave neighs/atom = 120.32100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.882557114917, Press = -0.973994699064699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8389.4922 -8389.4922 -8473.6334 -8473.6334 325.635 325.635 23819.646 23819.646 -228.1383 -228.1383 56000 -8386.6542 -8386.6542 -8471.6271 -8471.6271 328.85375 328.85375 23831.416 23831.416 -826.86218 -826.86218 Loop time of 92.3493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.936 ns/day, 25.653 hours/ns, 10.828 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.206 | 92.206 | 92.206 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025294 | 0.025294 | 0.025294 | 0.0 | 0.03 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.10747 | 0.10747 | 0.10747 | 0.0 | 0.12 Other | | 0.01063 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239328.0 ave 239328 max 239328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239328 Ave neighs/atom = 119.66400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.863638161938, Press = 0.993224581558243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8386.6542 -8386.6542 -8471.6271 -8471.6271 328.85375 328.85375 23831.416 23831.416 -826.86218 -826.86218 57000 -8389.1883 -8389.1883 -8474.239 -8474.239 329.15477 329.15477 23791.75 23791.75 1621.1627 1621.1627 Loop time of 95.6748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.576 hours/ns, 10.452 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.491 | 95.491 | 95.491 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025282 | 0.025282 | 0.025282 | 0.0 | 0.03 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.15 Other | | 0.01067 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239032.0 ave 239032 max 239032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239032 Ave neighs/atom = 119.51600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.816509676439, Press = 0.735739198774034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8389.1883 -8389.1883 -8474.239 -8474.239 329.15477 329.15477 23791.75 23791.75 1621.1627 1621.1627 58000 -8386.9813 -8386.9813 -8473.287 -8473.287 334.01227 334.01227 23823.87 23823.87 -465.44565 -465.44565 Loop time of 95.0413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.909 ns/day, 26.400 hours/ns, 10.522 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.875 | 94.875 | 94.875 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025619 | 0.025619 | 0.025619 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.13045 | 0.13045 | 0.13045 | 0.0 | 0.14 Other | | 0.01063 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239760.0 ave 239760 max 239760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239760 Ave neighs/atom = 119.88000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.824982100022, Press = -0.951506674098942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8386.9813 -8386.9813 -8473.287 -8473.287 334.01227 334.01227 23823.87 23823.87 -465.44565 -465.44565 59000 -8387.9632 -8387.9632 -8473.1187 -8473.1187 329.56064 329.56064 23865.791 23865.791 -3305.022 -3305.022 Loop time of 97.1064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.974 hours/ns, 10.298 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.921 | 96.921 | 96.921 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045466 | 0.045466 | 0.045466 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.1091 | 0.1091 | 0.1091 | 0.0 | 0.11 Other | | 0.03089 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239278.0 ave 239278 max 239278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239278 Ave neighs/atom = 119.63900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.821689981563, Press = 1.66944898008796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8387.9632 -8387.9632 -8473.1187 -8473.1187 329.56064 329.56064 23865.791 23865.791 -3305.022 -3305.022 60000 -8390.2283 -8390.2283 -8476.5138 -8476.5138 333.93409 333.93409 23762.888 23762.888 3281.576 3281.576 Loop time of 93.3198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.926 ns/day, 25.922 hours/ns, 10.716 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.155 | 93.155 | 93.155 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02535 | 0.02535 | 0.02535 | 0.0 | 0.03 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.14 Other | | 0.01064 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238528.0 ave 238528 max 238528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238528 Ave neighs/atom = 119.26400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.820060690526, Press = 1.10203105868382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8390.2283 -8390.2283 -8476.5138 -8476.5138 333.93409 333.93409 23762.888 23762.888 3281.576 3281.576 61000 -8388.5418 -8388.5418 -8474.8154 -8474.8154 333.8876 333.8876 23817.122 23817.122 -284.55801 -284.55801 Loop time of 94.2863 on 1 procs for 1000 steps with 2000 atoms Performance: 0.916 ns/day, 26.191 hours/ns, 10.606 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.101 | 94.101 | 94.101 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026291 | 0.026291 | 0.026291 | 0.0 | 0.03 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.12795 | 0.12795 | 0.12795 | 0.0 | 0.14 Other | | 0.03072 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240078.0 ave 240078 max 240078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240078 Ave neighs/atom = 120.03900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.809524673681, Press = -0.805734444289271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8388.5418 -8388.5418 -8474.8154 -8474.8154 333.8876 333.8876 23817.122 23817.122 -284.55801 -284.55801 62000 -8387.0598 -8387.0598 -8471.5101 -8471.5101 326.83119 326.83119 23841.534 23841.534 -1570.098 -1570.098 Loop time of 98.2906 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.303 hours/ns, 10.174 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.123 | 98.123 | 98.123 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067034 | 0.067034 | 0.067034 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089389 | 0.089389 | 0.089389 | 0.0 | 0.09 Other | | 0.01068 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239376.0 ave 239376 max 239376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239376 Ave neighs/atom = 119.68800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.763073122002, Press = 1.02894286323729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8387.0598 -8387.0598 -8471.5101 -8471.5101 326.83119 326.83119 23841.534 23841.534 -1570.098 -1570.098 63000 -8386.1304 -8386.1304 -8472.2191 -8472.2191 333.17212 333.17212 23784.757 23784.757 2372.6098 2372.6098 Loop time of 93.8677 on 1 procs for 1000 steps with 2000 atoms Performance: 0.920 ns/day, 26.074 hours/ns, 10.653 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.667 | 93.667 | 93.667 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045531 | 0.045531 | 0.045531 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.14369 | 0.14369 | 0.14369 | 0.0 | 0.15 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239186.0 ave 239186 max 239186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239186 Ave neighs/atom = 119.59300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.729297952977, Press = 0.983726244260464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8386.1304 -8386.1304 -8472.2191 -8472.2191 333.17212 333.17212 23784.757 23784.757 2372.6098 2372.6098 64000 -8385.3781 -8385.3781 -8472.8358 -8472.8358 338.47042 338.47042 23819.75 23819.75 -58.377925 -58.377925 Loop time of 97.3318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.037 hours/ns, 10.274 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.136 | 97.136 | 97.136 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025488 | 0.025488 | 0.025488 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11942 | 0.11942 | 0.11942 | 0.0 | 0.12 Other | | 0.05081 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239898.0 ave 239898 max 239898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239898 Ave neighs/atom = 119.94900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.710109192546, Press = -1.00503196996605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8385.3781 -8385.3781 -8472.8358 -8472.8358 338.47042 338.47042 23819.75 23819.75 -58.377925 -58.377925 65000 -8388.7114 -8388.7114 -8475.9162 -8475.9162 337.49167 337.49167 23848.297 23848.297 -2574.5502 -2574.5502 Loop time of 91.7225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.942 ns/day, 25.478 hours/ns, 10.902 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.597 | 91.597 | 91.597 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025658 | 0.025658 | 0.025658 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089222 | 0.089222 | 0.089222 | 0.0 | 0.10 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239364.0 ave 239364 max 239364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239364 Ave neighs/atom = 119.68200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.729845464323, Press = 0.831772689133974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8388.7114 -8388.7114 -8475.9162 -8475.9162 337.49167 337.49167 23848.297 23848.297 -2574.5502 -2574.5502 66000 -8387.1941 -8387.1941 -8473.2582 -8473.2582 333.07724 333.07724 23786.972 23786.972 2080.9935 2080.9935 Loop time of 85.1675 on 1 procs for 1000 steps with 2000 atoms Performance: 1.014 ns/day, 23.658 hours/ns, 11.742 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.996 | 84.996 | 84.996 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045453 | 0.045453 | 0.045453 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.11485 | 0.11485 | 0.11485 | 0.0 | 0.13 Other | | 0.0107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238912.0 ave 238912 max 238912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238912 Ave neighs/atom = 119.45600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.788773007182, Press = 0.947341861157045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8387.1941 -8387.1941 -8473.2582 -8473.2582 333.07724 333.07724 23786.972 23786.972 2080.9935 2080.9935 67000 -8387.0263 -8387.0263 -8473.2269 -8473.2269 333.60536 333.60536 23818.495 23818.495 -9.2557209 -9.2557209 Loop time of 89.1603 on 1 procs for 1000 steps with 2000 atoms Performance: 0.969 ns/day, 24.767 hours/ns, 11.216 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.035 | 89.035 | 89.035 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025768 | 0.025768 | 0.025768 | 0.0 | 0.03 Output | 5.96e-05 | 5.96e-05 | 5.96e-05 | 0.0 | 0.00 Modify | 0.08865 | 0.08865 | 0.08865 | 0.0 | 0.10 Other | | 0.01073 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239934.0 ave 239934 max 239934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239934 Ave neighs/atom = 119.96700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.818354806311, Press = -0.704699107297136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8387.0263 -8387.0263 -8473.2269 -8473.2269 333.60536 333.60536 23818.495 23818.495 -9.2557209 -9.2557209 68000 -8389.7392 -8389.7392 -8474.4659 -8474.4659 327.90116 327.90116 23839.142 23839.142 -1816.5873 -1816.5873 Loop time of 85.7715 on 1 procs for 1000 steps with 2000 atoms Performance: 1.007 ns/day, 23.825 hours/ns, 11.659 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.616 | 85.616 | 85.616 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025518 | 0.025518 | 0.025518 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11887 | 0.11887 | 0.11887 | 0.0 | 0.14 Other | | 0.01055 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239314.0 ave 239314 max 239314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239314 Ave neighs/atom = 119.65700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.863957014271, Press = 0.705972860935538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8389.7392 -8389.7392 -8474.4659 -8474.4659 327.90116 327.90116 23839.142 23839.142 -1816.5873 -1816.5873 69000 -8386.3467 -8386.3467 -8470.786 -8470.786 326.7889 326.7889 23796.693 23796.693 1760.3023 1760.3023 Loop time of 86.6314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.997 ns/day, 24.064 hours/ns, 11.543 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.435 | 86.435 | 86.435 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045533 | 0.045533 | 0.045533 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.13998 | 0.13998 | 0.13998 | 0.0 | 0.16 Other | | 0.01057 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239054.0 ave 239054 max 239054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239054 Ave neighs/atom = 119.52700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.883091897303, Press = 0.757973676780001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8386.3467 -8386.3467 -8470.786 -8470.786 326.7889 326.7889 23796.693 23796.693 1760.3023 1760.3023 70000 -8386.5249 -8386.5249 -8475.0315 -8475.0315 342.52934 342.52934 23811.208 23811.208 276.92347 276.92347 Loop time of 86.3971 on 1 procs for 1000 steps with 2000 atoms Performance: 1.000 ns/day, 23.999 hours/ns, 11.574 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.191 | 86.191 | 86.191 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045528 | 0.045528 | 0.045528 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.17 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239792.0 ave 239792 max 239792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239792 Ave neighs/atom = 119.89600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.863055298102, Press = -0.373678552716811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8386.5249 -8386.5249 -8475.0315 -8475.0315 342.52934 342.52934 23811.208 23811.208 276.92347 276.92347 71000 -8390.869 -8390.869 -8476.2182 -8476.2182 330.31031 330.31031 23828.357 23828.357 -1198.4777 -1198.4777 Loop time of 88.4782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.977 ns/day, 24.577 hours/ns, 11.302 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.334 | 88.334 | 88.334 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025301 | 0.025301 | 0.025301 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10795 | 0.10795 | 0.10795 | 0.0 | 0.12 Other | | 0.01053 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239366.0 ave 239366 max 239366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239366 Ave neighs/atom = 119.68300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.833772680668, Press = 0.0353607939620821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8390.869 -8390.869 -8476.2182 -8476.2182 330.31031 330.31031 23828.357 23828.357 -1198.4777 -1198.4777 72000 -8387.8481 -8387.8481 -8474.0243 -8474.0243 333.51071 333.51071 23816.189 23816.189 36.35038 36.35038 Loop time of 86.3623 on 1 procs for 1000 steps with 2000 atoms Performance: 1.000 ns/day, 23.990 hours/ns, 11.579 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.213 | 86.213 | 86.213 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02536 | 0.02536 | 0.02536 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11278 | 0.11278 | 0.11278 | 0.0 | 0.13 Other | | 0.01069 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239194.0 ave 239194 max 239194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239194 Ave neighs/atom = 119.59700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.793035089814, Press = 0.968072557114938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8387.8481 -8387.8481 -8474.0243 -8474.0243 333.51071 333.51071 23816.189 23816.189 36.35038 36.35038 73000 -8389.3864 -8389.3864 -8476.1549 -8476.1549 335.80295 335.80295 23771.251 23771.251 2741.9586 2741.9586 Loop time of 87.0323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.993 ns/day, 24.176 hours/ns, 11.490 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.888 | 86.888 | 86.888 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025373 | 0.025373 | 0.025373 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.10801 | 0.10801 | 0.10801 | 0.0 | 0.12 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239302.0 ave 239302 max 239302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239302 Ave neighs/atom = 119.65100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.800152383704, Press = -0.37743526256274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8389.3864 -8389.3864 -8476.1549 -8476.1549 335.80295 335.80295 23771.251 23771.251 2741.9586 2741.9586 74000 -8384.4696 -8384.4696 -8473.8283 -8473.8283 345.82743 345.82743 23871.019 23871.019 -3498.3653 -3498.3653 Loop time of 87.9599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.982 ns/day, 24.433 hours/ns, 11.369 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.775 | 87.775 | 87.775 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06554 | 0.06554 | 0.06554 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.10879 | 0.10879 | 0.10879 | 0.0 | 0.12 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240072.0 ave 240072 max 240072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240072 Ave neighs/atom = 120.03600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.822091697685, Press = -0.54289760346382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8384.4696 -8384.4696 -8473.8283 -8473.8283 345.82743 345.82743 23871.019 23871.019 -3498.3653 -3498.3653 75000 -8388.6216 -8388.6216 -8475.7957 -8475.7957 337.37277 337.37277 23818.26 23818.26 -412.32651 -412.32651 Loop time of 88.3753 on 1 procs for 1000 steps with 2000 atoms Performance: 0.978 ns/day, 24.549 hours/ns, 11.315 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.15 | 88.15 | 88.15 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045633 | 0.045633 | 0.045633 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.17 Other | | 0.03071 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238314.0 ave 238314 max 238314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238314 Ave neighs/atom = 119.15700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.832652340842, Press = 1.23202535334511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8388.6216 -8388.6216 -8475.7957 -8475.7957 337.37277 337.37277 23818.26 23818.26 -412.32651 -412.32651 76000 -8388.4388 -8388.4388 -8473.3684 -8473.3684 328.68627 328.68627 23791.93 23791.93 1674.6629 1674.6629 Loop time of 85.7173 on 1 procs for 1000 steps with 2000 atoms Performance: 1.008 ns/day, 23.810 hours/ns, 11.666 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.53 | 85.53 | 85.53 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025521 | 0.025521 | 0.025521 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.13102 | 0.13102 | 0.13102 | 0.0 | 0.15 Other | | 0.03067 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239244.0 ave 239244 max 239244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239244 Ave neighs/atom = 119.62200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.836471415844, Press = 0.0665683577800763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8388.4388 -8388.4388 -8473.3684 -8473.3684 328.68627 328.68627 23791.93 23791.93 1674.6629 1674.6629 77000 -8386.5319 -8386.5319 -8473.3275 -8473.3275 335.90782 335.90782 23834.154 23834.154 -1213.6192 -1213.6192 Loop time of 88.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.981 ns/day, 24.477 hours/ns, 11.349 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.971 | 87.971 | 87.971 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025219 | 0.025219 | 0.025219 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.12 Other | | 0.01066 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239856.0 ave 239856 max 239856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239856 Ave neighs/atom = 119.92800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.837174893616, Press = -0.40863731587201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8386.5319 -8386.5319 -8473.3275 -8473.3275 335.90782 335.90782 23834.154 23834.154 -1213.6192 -1213.6192 78000 -8389.3897 -8389.3897 -8474.4153 -8474.4153 329.05807 329.05807 23826.954 23826.954 -988.08962 -988.08962 Loop time of 86.9361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.994 ns/day, 24.149 hours/ns, 11.503 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.755 | 86.755 | 86.755 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025579 | 0.025579 | 0.025579 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.12882 | 0.12882 | 0.12882 | 0.0 | 0.15 Other | | 0.02686 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239204.0 ave 239204 max 239204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239204 Ave neighs/atom = 119.60200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.829609608753, Press = 0.93358378632092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8389.3897 -8389.3897 -8474.4153 -8474.4153 329.05807 329.05807 23826.954 23826.954 -988.08962 -988.08962 79000 -8389.3102 -8389.3102 -8471.7866 -8471.7866 319.19187 319.19187 23766.286 23766.286 3551.819 3551.819 Loop time of 82.4238 on 1 procs for 1000 steps with 2000 atoms Performance: 1.048 ns/day, 22.895 hours/ns, 12.132 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.259 | 82.259 | 82.259 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025398 | 0.025398 | 0.025398 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.12864 | 0.12864 | 0.12864 | 0.0 | 0.16 Other | | 0.01069 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239414.0 ave 239414 max 239414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239414 Ave neighs/atom = 119.70700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.797327650799, Press = 0.396337970102631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8389.3102 -8389.3102 -8471.7866 -8471.7866 319.19187 319.19187 23766.286 23766.286 3551.819 3551.819 80000 -8384.3643 -8384.3643 -8471.8255 -8471.8255 338.48367 338.48367 23845.403 23845.403 -1699.4548 -1699.4548 Loop time of 76.7782 on 1 procs for 1000 steps with 2000 atoms Performance: 1.125 ns/day, 21.327 hours/ns, 13.025 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.653 | 76.653 | 76.653 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025388 | 0.025388 | 0.025388 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089023 | 0.089023 | 0.089023 | 0.0 | 0.12 Other | | 0.01066 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240084.0 ave 240084 max 240084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240084 Ave neighs/atom = 120.04200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.812473922404, Press = -1.01549876076913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8384.3643 -8384.3643 -8471.8255 -8471.8255 338.48367 338.48367 23845.403 23845.403 -1699.4548 -1699.4548 81000 -8390.7004 -8390.7004 -8475.5505 -8475.5505 328.37867 328.37867 23837.311 23837.311 -1919.6746 -1919.6746 Loop time of 76.5924 on 1 procs for 1000 steps with 2000 atoms Performance: 1.128 ns/day, 21.276 hours/ns, 13.056 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.428 | 76.428 | 76.428 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025557 | 0.025557 | 0.025557 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.12775 | 0.12775 | 0.12775 | 0.0 | 0.17 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239022.0 ave 239022 max 239022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239022 Ave neighs/atom = 119.51100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.828473338802, Press = 1.09632811320042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8390.7004 -8390.7004 -8475.5505 -8475.5505 328.37867 328.37867 23837.311 23837.311 -1919.6746 -1919.6746 82000 -8387.3257 -8387.3257 -8473.6037 -8473.6037 333.90453 333.90453 23793.9 23793.9 1580.6544 1580.6544 Loop time of 80.7143 on 1 procs for 1000 steps with 2000 atoms Performance: 1.070 ns/day, 22.421 hours/ns, 12.389 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.59 | 80.59 | 80.59 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025236 | 0.025236 | 0.025236 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.088362 | 0.088362 | 0.088362 | 0.0 | 0.11 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238984.0 ave 238984 max 238984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238984 Ave neighs/atom = 119.49200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.817490407864, Press = 0.372920147832705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8387.3257 -8387.3257 -8473.6037 -8473.6037 333.90453 333.90453 23793.9 23793.9 1580.6544 1580.6544 83000 -8390.5672 -8390.5672 -8477.8931 -8477.8931 337.96055 337.96055 23815.405 23815.405 -579.36707 -579.36707 Loop time of 79.8294 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.175 hours/ns, 12.527 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.685 | 79.685 | 79.685 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025518 | 0.025518 | 0.025518 | 0.0 | 0.03 Output | 6.62e-05 | 6.62e-05 | 6.62e-05 | 0.0 | 0.00 Modify | 0.10826 | 0.10826 | 0.10826 | 0.0 | 0.14 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239916.0 ave 239916 max 239916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239916 Ave neighs/atom = 119.95800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.786497225439, Press = -0.17222703144314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8390.5672 -8390.5672 -8477.8931 -8477.8931 337.96055 337.96055 23815.405 23815.405 -579.36707 -579.36707 84000 -8387.8644 -8387.8644 -8474.2321 -8474.2321 334.2517 334.2517 23830.668 23830.668 -1153.0087 -1153.0087 Loop time of 81.4843 on 1 procs for 1000 steps with 2000 atoms Performance: 1.060 ns/day, 22.635 hours/ns, 12.272 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.308 | 81.308 | 81.308 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.10957 | 0.10957 | 0.10957 | 0.0 | 0.13 Other | | 0.04089 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239080.0 ave 239080 max 239080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239080 Ave neighs/atom = 119.54000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.767916281475, Press = 0.617914031376223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8387.8644 -8387.8644 -8474.2321 -8474.2321 334.2517 334.2517 23830.668 23830.668 -1153.0087 -1153.0087 85000 -8390.1281 -8390.1281 -8474.9712 -8474.9712 328.35177 328.35177 23747.187 23747.187 4541.944 4541.944 Loop time of 80.8282 on 1 procs for 1000 steps with 2000 atoms Performance: 1.069 ns/day, 22.452 hours/ns, 12.372 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.664 | 80.664 | 80.664 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045494 | 0.045494 | 0.045494 | 0.0 | 0.06 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.088174 | 0.088174 | 0.088174 | 0.0 | 0.11 Other | | 0.03079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239412.0 ave 239412 max 239412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239412 Ave neighs/atom = 119.70600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.734306416737, Press = 0.434840932337013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8390.1281 -8390.1281 -8474.9712 -8474.9712 328.35177 328.35177 23747.187 23747.187 4541.944 4541.944 86000 -8386.4013 -8386.4013 -8470.814 -8470.814 326.68583 326.68583 23845.931 23845.931 -1717.9023 -1717.9023 Loop time of 81.0496 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.514 hours/ns, 12.338 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.904 | 80.904 | 80.904 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045506 | 0.045506 | 0.045506 | 0.0 | 0.06 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.088712 | 0.088712 | 0.088712 | 0.0 | 0.11 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240406.0 ave 240406 max 240406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240406 Ave neighs/atom = 120.20300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.725405538132, Press = -1.01284802069581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8386.4013 -8386.4013 -8470.814 -8470.814 326.68583 326.68583 23845.931 23845.931 -1717.9023 -1717.9023 87000 -8383.7818 -8383.7818 -8473.0723 -8473.0723 345.56376 345.56376 23841.461 23841.461 -1568.9179 -1568.9179 Loop time of 80.3532 on 1 procs for 1000 steps with 2000 atoms Performance: 1.075 ns/day, 22.320 hours/ns, 12.445 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.177 | 80.177 | 80.177 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04625 | 0.04625 | 0.04625 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.098986 | 0.098986 | 0.098986 | 0.0 | 0.12 Other | | 0.03093 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239032.0 ave 239032 max 239032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239032 Ave neighs/atom = 119.51600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.735493767246, Press = 1.03540807043485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8383.7818 -8383.7818 -8473.0723 -8473.0723 345.56376 345.56376 23841.461 23841.461 -1568.9179 -1568.9179 88000 -8389.5689 -8389.5689 -8474.5541 -8474.5541 328.90149 328.90149 23786.853 23786.853 1993.6859 1993.6859 Loop time of 83.4537 on 1 procs for 1000 steps with 2000 atoms Performance: 1.035 ns/day, 23.182 hours/ns, 11.983 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.326 | 83.326 | 83.326 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026396 | 0.026396 | 0.026396 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090261 | 0.090261 | 0.090261 | 0.0 | 0.11 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238912.0 ave 238912 max 238912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238912 Ave neighs/atom = 119.45600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.770251893074, Press = 0.430763274554698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8389.5689 -8389.5689 -8474.5541 -8474.5541 328.90149 328.90149 23786.853 23786.853 1993.6859 1993.6859 89000 -8386.0057 -8386.0057 -8473.2337 -8473.2337 337.58147 337.58147 23828.786 23828.786 -656.58035 -656.58035 Loop time of 80.9764 on 1 procs for 1000 steps with 2000 atoms Performance: 1.067 ns/day, 22.493 hours/ns, 12.349 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.831 | 80.831 | 80.831 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025409 | 0.025409 | 0.025409 | 0.0 | 0.03 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.13 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239856.0 ave 239856 max 239856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239856 Ave neighs/atom = 119.92800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.769909886268, Press = -0.341281756408748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8386.0057 -8386.0057 -8473.2337 -8473.2337 337.58147 337.58147 23828.786 23828.786 -656.58035 -656.58035 90000 -8388.0526 -8388.0526 -8474.2483 -8474.2483 333.58604 333.58604 23856.443 23856.443 -2776.1221 -2776.1221 Loop time of 80.4179 on 1 procs for 1000 steps with 2000 atoms Performance: 1.074 ns/day, 22.338 hours/ns, 12.435 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.262 | 80.262 | 80.262 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026618 | 0.026618 | 0.026618 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.11836 | 0.11836 | 0.11836 | 0.0 | 0.15 Other | | 0.0107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239092.0 ave 239092 max 239092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239092 Ave neighs/atom = 119.54600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.779079907225, Press = 1.27007701788425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8388.0526 -8388.0526 -8474.2483 -8474.2483 333.58604 333.58604 23856.443 23856.443 -2776.1221 -2776.1221 91000 -8384.8122 -8384.8122 -8471.7265 -8471.7265 336.36717 336.36717 23745.599 23745.599 5232.1703 5232.1703 Loop time of 80.9216 on 1 procs for 1000 steps with 2000 atoms Performance: 1.068 ns/day, 22.478 hours/ns, 12.358 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.762 | 80.762 | 80.762 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026235 | 0.026235 | 0.026235 | 0.0 | 0.03 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.15 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238644.0 ave 238644 max 238644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238644 Ave neighs/atom = 119.32200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.822353813916, Press = 0.688172898321574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8384.8122 -8384.8122 -8471.7265 -8471.7265 336.36717 336.36717 23745.599 23745.599 5232.1703 5232.1703 92000 -8386.4798 -8386.4798 -8472.8271 -8472.8271 334.17299 334.17299 23831.472 23831.472 -993.6633 -993.6633 Loop time of 83.5089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.035 ns/day, 23.197 hours/ns, 11.975 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.379 | 83.379 | 83.379 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027138 | 0.027138 | 0.027138 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.091418 | 0.091418 | 0.091418 | 0.0 | 0.11 Other | | 0.01155 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240590.0 ave 240590 max 240590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240590 Ave neighs/atom = 120.29500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.8142213443, Press = -0.518723201936957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8386.4798 -8386.4798 -8472.8271 -8472.8271 334.17299 334.17299 23831.472 23831.472 -993.6633 -993.6633 93000 -8386.9807 -8386.9807 -8472.2494 -8472.2494 329.99876 329.99876 23837.202 23837.202 -1182.1812 -1182.1812 Loop time of 85.3563 on 1 procs for 1000 steps with 2000 atoms Performance: 1.012 ns/day, 23.710 hours/ns, 11.716 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.22 | 85.22 | 85.22 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029999 | 0.029999 | 0.029999 | 0.0 | 0.04 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.09489 | 0.09489 | 0.09489 | 0.0 | 0.11 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239140.0 ave 239140 max 239140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239140 Ave neighs/atom = 119.57000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.807861489388, Press = 0.843375582346574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8386.9807 -8386.9807 -8472.2494 -8472.2494 329.99876 329.99876 23837.202 23837.202 -1182.1812 -1182.1812 94000 -8383.8013 -8383.8013 -8473.8292 -8473.8292 348.41716 348.41716 23797.523 23797.523 1478.6183 1478.6183 Loop time of 83.7253 on 1 procs for 1000 steps with 2000 atoms Performance: 1.032 ns/day, 23.257 hours/ns, 11.944 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.563 | 83.563 | 83.563 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038909 | 0.038909 | 0.038909 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11216 | 0.11216 | 0.11216 | 0.0 | 0.13 Other | | 0.01154 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238902.0 ave 238902 max 238902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238902 Ave neighs/atom = 119.45100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.814745646781, Press = 0.508791318268507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8383.8013 -8383.8013 -8473.8292 -8473.8292 348.41716 348.41716 23797.523 23797.523 1478.6183 1478.6183 95000 -8388.7167 -8388.7167 -8473.5808 -8473.5808 328.43301 328.43301 23829.631 23829.631 -917.04239 -917.04239 Loop time of 84.8268 on 1 procs for 1000 steps with 2000 atoms Performance: 1.019 ns/day, 23.563 hours/ns, 11.789 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.657 | 84.657 | 84.657 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026653 | 0.026653 | 0.026653 | 0.0 | 0.03 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.13143 | 0.13143 | 0.13143 | 0.0 | 0.15 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239672.0 ave 239672 max 239672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239672 Ave neighs/atom = 119.83600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.857725139357, Press = -0.145415317008416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8388.7167 -8388.7167 -8473.5808 -8473.5808 328.43301 328.43301 23829.631 23829.631 -917.04239 -917.04239 96000 -8386.0507 -8386.0507 -8473.0693 -8473.0693 336.77095 336.77095 23828.451 23828.451 -693.13604 -693.13604 Loop time of 85.2051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.014 ns/day, 23.668 hours/ns, 11.736 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.055 | 85.055 | 85.055 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026916 | 0.026916 | 0.026916 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.11178 | 0.11178 | 0.11178 | 0.0 | 0.13 Other | | 0.01144 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239084.0 ave 239084 max 239084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239084 Ave neighs/atom = 119.54200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.87274751925, Press = 1.34341208166283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8386.0507 -8386.0507 -8473.0693 -8473.0693 336.77095 336.77095 23828.451 23828.451 -693.13604 -693.13604 97000 -8390.3024 -8390.3024 -8477.0338 -8477.0338 335.6596 335.6596 23749.169 23749.169 4196.8128 4196.8128 Loop time of 84.4074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.024 ns/day, 23.446 hours/ns, 11.847 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.222 | 84.222 | 84.222 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.147 | 0.147 | 0.147 | 0.0 | 0.17 Other | | 0.01136 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239296.0 ave 239296 max 239296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239296 Ave neighs/atom = 119.64800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.87755362537, Press = 0.0441380979254852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8390.3024 -8390.3024 -8477.0338 -8477.0338 335.6596 335.6596 23749.169 23749.169 4196.8128 4196.8128 98000 -8387.4028 -8387.4028 -8474.2536 -8474.2536 336.12159 336.12159 23843.277 23843.277 -1850.0946 -1850.0946 Loop time of 85.7507 on 1 procs for 1000 steps with 2000 atoms Performance: 1.008 ns/day, 23.820 hours/ns, 11.662 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.561 | 85.561 | 85.561 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026613 | 0.026613 | 0.026613 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.15193 | 0.15193 | 0.15193 | 0.0 | 0.18 Other | | 0.01135 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240306.0 ave 240306 max 240306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240306 Ave neighs/atom = 120.15300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.882272129391, Press = -0.12392347560999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8387.4028 -8387.4028 -8474.2536 -8474.2536 336.12159 336.12159 23843.277 23843.277 -1850.0946 -1850.0946 99000 -8389.7564 -8389.7564 -8475.6491 -8475.6491 332.41343 332.41343 23823.667 23823.667 -900.71621 -900.71621 Loop time of 88.2516 on 1 procs for 1000 steps with 2000 atoms Performance: 0.979 ns/day, 24.514 hours/ns, 11.331 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.076 | 88.076 | 88.076 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027249 | 0.027249 | 0.027249 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.13677 | 0.13677 | 0.13677 | 0.0 | 0.15 Other | | 0.01153 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238898.0 ave 238898 max 238898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238898 Ave neighs/atom = 119.44900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.878901627519, Press = 0.913547262750137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8389.7564 -8389.7564 -8475.6491 -8475.6491 332.41343 332.41343 23823.667 23823.667 -900.71621 -900.71621 100000 -8389.1835 -8389.1835 -8475.9517 -8475.9517 335.8019 335.8019 23787.093 23787.093 1644.6048 1644.6048 Loop time of 87.613 on 1 procs for 1000 steps with 2000 atoms Performance: 0.986 ns/day, 24.337 hours/ns, 11.414 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.417 | 87.417 | 87.417 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032278 | 0.032278 | 0.032278 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.17 Other | | 0.01136 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239210.0 ave 239210 max 239210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239210 Ave neighs/atom = 119.60500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.878160239245, Press = 0.406287597749262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8389.1835 -8389.1835 -8475.9517 -8475.9517 335.8019 335.8019 23787.093 23787.093 1644.6048 1644.6048 101000 -8386.8186 -8386.8186 -8471.5849 -8471.5849 328.05434 328.05434 23832.189 23832.189 -854.19937 -854.19937 Loop time of 84.5207 on 1 procs for 1000 steps with 2000 atoms Performance: 1.022 ns/day, 23.478 hours/ns, 11.831 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.389 | 84.389 | 84.389 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026709 | 0.026709 | 0.026709 | 0.0 | 0.03 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.093349 | 0.093349 | 0.093349 | 0.0 | 0.11 Other | | 0.01143 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239724.0 ave 239724 max 239724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239724 Ave neighs/atom = 119.86200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.84886224451, Press = -0.355581527317063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8386.8186 -8386.8186 -8471.5849 -8471.5849 328.05434 328.05434 23832.189 23832.189 -854.19937 -854.19937 102000 -8389.4387 -8389.4387 -8474.3676 -8474.3676 328.6838 328.6838 23856.266 23856.266 -2885.6989 -2885.6989 Loop time of 85.0844 on 1 procs for 1000 steps with 2000 atoms Performance: 1.015 ns/day, 23.635 hours/ns, 11.753 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.934 | 84.934 | 84.934 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046653 | 0.046653 | 0.046653 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091905 | 0.091905 | 0.091905 | 0.0 | 0.11 Other | | 0.01135 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239240.0 ave 239240 max 239240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239240 Ave neighs/atom = 119.62000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.872554012559, Press = 1.22949481753641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8389.4387 -8389.4387 -8474.3676 -8474.3676 328.6838 328.6838 23856.266 23856.266 -2885.6989 -2885.6989 103000 -8384.9087 -8384.9087 -8472.7073 -8472.7073 339.79003 339.79003 23759.902 23759.902 4241.6686 4241.6686 Loop time of 83.2786 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.133 hours/ns, 12.008 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.128 | 83.128 | 83.128 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026649 | 0.026649 | 0.026649 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11289 | 0.11289 | 0.11289 | 0.0 | 0.14 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238744.0 ave 238744 max 238744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238744 Ave neighs/atom = 119.37200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.894994858017, Press = 0.807330198672761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8384.9087 -8384.9087 -8472.7073 -8472.7073 339.79003 339.79003 23759.902 23759.902 4241.6686 4241.6686 104000 -8389.8523 -8389.8523 -8473.5366 -8473.5366 323.8669 323.8669 23819.735 23819.735 -345.6632 -345.6632 Loop time of 84.2013 on 1 procs for 1000 steps with 2000 atoms Performance: 1.026 ns/day, 23.389 hours/ns, 11.876 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84 | 84 | 84 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027209 | 0.027209 | 0.027209 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12227 | 0.12227 | 0.12227 | 0.0 | 0.15 Other | | 0.05142 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240308.0 ave 240308 max 240308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240308 Ave neighs/atom = 120.15400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.90349777492, Press = -0.0641416524723191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8389.8523 -8389.8523 -8473.5366 -8473.5366 323.8669 323.8669 23819.735 23819.735 -345.6632 -345.6632 105000 -8386.3626 -8386.3626 -8472.1773 -8472.1773 332.11159 332.11159 23829.861 23829.861 -699.21537 -699.21537 Loop time of 83.7479 on 1 procs for 1000 steps with 2000 atoms Performance: 1.032 ns/day, 23.263 hours/ns, 11.941 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.58 | 83.58 | 83.58 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046885 | 0.046885 | 0.046885 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.10917 | 0.10917 | 0.10917 | 0.0 | 0.13 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239420.0 ave 239420 max 239420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239420 Ave neighs/atom = 119.71000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.88601502892, Press = 0.675141736728841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8386.3626 -8386.3626 -8472.1773 -8472.1773 332.11159 332.11159 23829.861 23829.861 -699.21537 -699.21537 106000 -8391.7713 -8391.7713 -8476.3627 -8476.3627 327.37755 327.37755 23786.48 23786.48 1548.6385 1548.6385 Loop time of 87.1374 on 1 procs for 1000 steps with 2000 atoms Performance: 0.992 ns/day, 24.205 hours/ns, 11.476 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.965 | 86.965 | 86.965 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046508 | 0.046508 | 0.046508 | 0.0 | 0.05 Output | 8.14e-05 | 8.14e-05 | 8.14e-05 | 0.0 | 0.00 Modify | 0.11408 | 0.11408 | 0.11408 | 0.0 | 0.13 Other | | 0.0114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239222.0 ave 239222 max 239222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239222 Ave neighs/atom = 119.61100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.866598700081, Press = 0.671789966350351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8391.7713 -8391.7713 -8476.3627 -8476.3627 327.37755 327.37755 23786.48 23786.48 1548.6385 1548.6385 107000 -8387.6521 -8387.6521 -8474.8188 -8474.8188 337.34405 337.34405 23822.404 23822.404 -494.75705 -494.75705 Loop time of 87.6103 on 1 procs for 1000 steps with 2000 atoms Performance: 0.986 ns/day, 24.336 hours/ns, 11.414 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.459 | 87.459 | 87.459 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027073 | 0.027073 | 0.027073 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11264 | 0.11264 | 0.11264 | 0.0 | 0.13 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239886.0 ave 239886 max 239886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239886 Ave neighs/atom = 119.94300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.852013195433, Press = -0.708363679481833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8387.6521 -8387.6521 -8474.8188 -8474.8188 337.34405 337.34405 23822.404 23822.404 -494.75705 -494.75705 108000 -8388.3711 -8388.3711 -8474.2086 -8474.2086 332.2003 332.2003 23870.643 23870.643 -3815.1357 -3815.1357 Loop time of 86.4603 on 1 procs for 1000 steps with 2000 atoms Performance: 0.999 ns/day, 24.017 hours/ns, 11.566 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.331 | 86.331 | 86.331 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026433 | 0.026433 | 0.026433 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091266 | 0.091266 | 0.091266 | 0.0 | 0.11 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239202.0 ave 239202 max 239202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239202 Ave neighs/atom = 119.60100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.837278689158, Press = 0.96837240167483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8388.3711 -8388.3711 -8474.2086 -8474.2086 332.2003 332.2003 23870.643 23870.643 -3815.1357 -3815.1357 109000 -8388.438 -8388.438 -8475.0413 -8475.0413 335.16399 335.16399 23781.295 23781.295 2275.5671 2275.5671 Loop time of 83.2613 on 1 procs for 1000 steps with 2000 atoms Performance: 1.038 ns/day, 23.128 hours/ns, 12.010 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.087 | 83.087 | 83.087 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050122 | 0.050122 | 0.050122 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.1123 | 0.1123 | 0.1123 | 0.0 | 0.13 Other | | 0.01147 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238456.0 ave 238456 max 238456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238456 Ave neighs/atom = 119.22800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.840677472476, Press = 0.914812114386493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8388.438 -8388.438 -8475.0413 -8475.0413 335.16399 335.16399 23781.295 23781.295 2275.5671 2275.5671 110000 -8384.6944 -8384.6944 -8474.7742 -8474.7742 348.61816 348.61816 23822.302 23822.302 -381.19025 -381.19025 Loop time of 87.7507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.985 ns/day, 24.375 hours/ns, 11.396 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.595 | 87.595 | 87.595 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026728 | 0.026728 | 0.026728 | 0.0 | 0.03 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.11749 | 0.11749 | 0.11749 | 0.0 | 0.13 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239908.0 ave 239908 max 239908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239908 Ave neighs/atom = 119.95400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.84717798373, Press = -0.16938227452066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8384.6944 -8384.6944 -8474.7742 -8474.7742 348.61816 348.61816 23822.302 23822.302 -381.19025 -381.19025 111000 -8389.1171 -8389.1171 -8474.7204 -8474.7204 331.29365 331.29365 23845.424 23845.424 -2254.8505 -2254.8505 Loop time of 86.2752 on 1 procs for 1000 steps with 2000 atoms Performance: 1.001 ns/day, 23.965 hours/ns, 11.591 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.105 | 86.105 | 86.105 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04717 | 0.04717 | 0.04717 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11208 | 0.11208 | 0.11208 | 0.0 | 0.13 Other | | 0.01141 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239300.0 ave 239300 max 239300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239300 Ave neighs/atom = 119.65000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.864674709853, Press = 0.634012202854411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8389.1171 -8389.1171 -8474.7204 -8474.7204 331.29365 331.29365 23845.424 23845.424 -2254.8505 -2254.8505 112000 -8385.4099 -8385.4099 -8473.6533 -8473.6533 341.51089 341.51089 23792.293 23792.293 1698.4081 1698.4081 Loop time of 88.2446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.979 ns/day, 24.512 hours/ns, 11.332 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.074 | 88.074 | 88.074 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027055 | 0.027055 | 0.027055 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.13225 | 0.13225 | 0.13225 | 0.0 | 0.15 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239038.0 ave 239038 max 239038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239038 Ave neighs/atom = 119.51900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.891752240773, Press = 0.780340209336072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8385.4099 -8385.4099 -8473.6533 -8473.6533 341.51089 341.51089 23792.293 23792.293 1698.4081 1698.4081 113000 -8388.7824 -8388.7824 -8474.9098 -8474.9098 333.3219 333.3219 23802.462 23802.462 830.24194 830.24194 Loop time of 80.4496 on 1 procs for 1000 steps with 2000 atoms Performance: 1.074 ns/day, 22.347 hours/ns, 12.430 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.316 | 80.316 | 80.316 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027049 | 0.027049 | 0.027049 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.094814 | 0.094814 | 0.094814 | 0.0 | 0.12 Other | | 0.01142 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239756.0 ave 239756 max 239756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239756 Ave neighs/atom = 119.87800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.887307861616, Press = -0.296650055359006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8388.7824 -8388.7824 -8474.9098 -8474.9098 333.3219 333.3219 23802.462 23802.462 830.24194 830.24194 114000 -8387.0363 -8387.0363 -8472.2577 -8472.2577 329.81558 329.81558 23877.667 23877.667 -4049.55 -4049.55 Loop time of 80.1679 on 1 procs for 1000 steps with 2000 atoms Performance: 1.078 ns/day, 22.269 hours/ns, 12.474 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.038 | 80.038 | 80.038 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026779 | 0.026779 | 0.026779 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.091835 | 0.091835 | 0.091835 | 0.0 | 0.11 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239592.0 ave 239592 max 239592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239592 Ave neighs/atom = 119.79600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.874587394233, Press = 0.564700106406546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8387.0363 -8387.0363 -8472.2577 -8472.2577 329.81558 329.81558 23877.667 23877.667 -4049.55 -4049.55 115000 -8386.624 -8386.624 -8472.3946 -8472.3946 331.94124 331.94124 23791.539 23791.539 1857.2298 1857.2298 Loop time of 76.1263 on 1 procs for 1000 steps with 2000 atoms Performance: 1.135 ns/day, 21.146 hours/ns, 13.136 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.994 | 75.994 | 75.994 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027333 | 0.027333 | 0.027333 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.093376 | 0.093376 | 0.093376 | 0.0 | 0.12 Other | | 0.01165 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238538.0 ave 238538 max 238538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238538 Ave neighs/atom = 119.26900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.859748294201, Press = 1.03284361040091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8386.624 -8386.624 -8472.3946 -8472.3946 331.94124 331.94124 23791.539 23791.539 1857.2298 1857.2298 116000 -8392.0335 -8392.0335 -8476.6291 -8476.6291 327.3938 327.3938 23800.21 23800.21 621.19547 621.19547 Loop time of 77.0588 on 1 procs for 1000 steps with 2000 atoms Performance: 1.121 ns/day, 21.405 hours/ns, 12.977 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.928 | 76.928 | 76.928 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027012 | 0.027012 | 0.027012 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091978 | 0.091978 | 0.091978 | 0.0 | 0.12 Other | | 0.0115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239892.0 ave 239892 max 239892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239892 Ave neighs/atom = 119.94600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.855299424993, Press = 0.0523382811572893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8392.0335 -8392.0335 -8476.6291 -8476.6291 327.3938 327.3938 23800.21 23800.21 621.19547 621.19547 117000 -8386.3492 -8386.3492 -8473.5786 -8473.5786 337.58673 337.58673 23850.186 23850.186 -2259.7962 -2259.7962 Loop time of 80.4527 on 1 procs for 1000 steps with 2000 atoms Performance: 1.074 ns/day, 22.348 hours/ns, 12.430 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.313 | 80.313 | 80.313 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027115 | 0.027115 | 0.027115 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.10099 | 0.10099 | 0.10099 | 0.0 | 0.13 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239568.0 ave 239568 max 239568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239568 Ave neighs/atom = 119.78400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.83291557594, Press = 0.484735166570452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8386.3492 -8386.3492 -8473.5786 -8473.5786 337.58673 337.58673 23850.186 23850.186 -2259.7962 -2259.7962 118000 -8391.5743 -8391.5743 -8474.3103 -8474.3103 320.19685 320.19685 23787.338 23787.338 1762.9392 1762.9392 Loop time of 78.6125 on 1 procs for 1000 steps with 2000 atoms Performance: 1.099 ns/day, 21.837 hours/ns, 12.721 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.469 | 78.469 | 78.469 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027466 | 0.027466 | 0.027466 | 0.0 | 0.03 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.094857 | 0.094857 | 0.094857 | 0.0 | 0.12 Other | | 0.02148 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238808.0 ave 238808 max 238808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238808 Ave neighs/atom = 119.40400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.827963638131, Press = 0.932824764165854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8391.5743 -8391.5743 -8474.3103 -8474.3103 320.19685 320.19685 23787.338 23787.338 1762.9392 1762.9392 119000 -8387.2601 -8387.2601 -8473.0818 -8473.0818 332.13865 332.13865 23805.751 23805.751 807.69536 807.69536 Loop time of 78.2658 on 1 procs for 1000 steps with 2000 atoms Performance: 1.104 ns/day, 21.741 hours/ns, 12.777 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.135 | 78.135 | 78.135 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026694 | 0.026694 | 0.026694 | 0.0 | 0.03 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.09241 | 0.09241 | 0.09241 | 0.0 | 0.12 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239820.0 ave 239820 max 239820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239820 Ave neighs/atom = 119.91000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.815376803717, Press = -0.203933477080758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8387.2601 -8387.2601 -8473.0818 -8473.0818 332.13865 332.13865 23805.751 23805.751 807.69536 807.69536 120000 -8386.7425 -8386.7425 -8472.4417 -8472.4417 331.66497 331.66497 23862.176 23862.176 -2953.5884 -2953.5884 Loop time of 79.7947 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.165 hours/ns, 12.532 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.623 | 79.623 | 79.623 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026767 | 0.026767 | 0.026767 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13347 | 0.13347 | 0.13347 | 0.0 | 0.17 Other | | 0.01143 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239402.0 ave 239402 max 239402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239402 Ave neighs/atom = 119.70100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.82024256855, Press = 0.531736750197711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8386.7425 -8386.7425 -8472.4417 -8472.4417 331.66497 331.66497 23862.176 23862.176 -2953.5884 -2953.5884 121000 -8389.4804 -8389.4804 -8476.2646 -8476.2646 335.86385 335.86385 23784.021 23784.021 1925.5665 1925.5665 Loop time of 79.6051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.113 hours/ns, 12.562 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.435 | 79.435 | 79.435 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030335 | 0.030335 | 0.030335 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12844 | 0.12844 | 0.12844 | 0.0 | 0.16 Other | | 0.01151 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238690.0 ave 238690 max 238690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238690 Ave neighs/atom = 119.34500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.851496247495, Press = 1.13431764979876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8389.4804 -8389.4804 -8476.2646 -8476.2646 335.86385 335.86385 23784.021 23784.021 1925.5665 1925.5665 122000 -8384.8475 -8384.8475 -8473.721 -8473.721 343.94956 343.94956 23803.854 23803.854 917.34417 917.34417 Loop time of 79.4772 on 1 procs for 1000 steps with 2000 atoms Performance: 1.087 ns/day, 22.077 hours/ns, 12.582 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.347 | 79.347 | 79.347 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.092142 | 0.092142 | 0.092142 | 0.0 | 0.12 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239596.0 ave 239596 max 239596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239596 Ave neighs/atom = 119.79800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.857306648546, Press = -0.182276504897605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8384.8475 -8384.8475 -8473.721 -8473.721 343.94956 343.94956 23803.854 23803.854 917.34417 917.34417 123000 -8386.3802 -8386.3802 -8475.049 -8475.049 343.15735 343.15735 23843.934 23843.934 -1991.4528 -1991.4528 Loop time of 78.5277 on 1 procs for 1000 steps with 2000 atoms Performance: 1.100 ns/day, 21.813 hours/ns, 12.734 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.356 | 78.356 | 78.356 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046885 | 0.046885 | 0.046885 | 0.0 | 0.06 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.11331 | 0.11331 | 0.11331 | 0.0 | 0.14 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239718.0 ave 239718 max 239718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239718 Ave neighs/atom = 119.85900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.859320406234, Press = 0.447183925291033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8386.3802 -8386.3802 -8475.049 -8475.049 343.15735 343.15735 23843.934 23843.934 -1991.4528 -1991.4528 124000 -8391.6324 -8391.6324 -8477.4571 -8477.4571 332.15055 332.15055 23805.513 23805.513 171.85765 171.85765 Loop time of 80.0021 on 1 procs for 1000 steps with 2000 atoms Performance: 1.080 ns/day, 22.223 hours/ns, 12.500 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.85 | 79.85 | 79.85 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027241 | 0.027241 | 0.027241 | 0.0 | 0.03 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.1134 | 0.1134 | 0.1134 | 0.0 | 0.14 Other | | 0.0116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238874.0 ave 238874 max 238874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238874 Ave neighs/atom = 119.43700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.832473184166, Press = 0.651840806940056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8391.6324 -8391.6324 -8477.4571 -8477.4571 332.15055 332.15055 23805.513 23805.513 171.85765 171.85765 125000 -8385.1745 -8385.1745 -8474.286 -8474.286 344.87056 344.87056 23813.421 23813.421 199.76633 199.76633 Loop time of 78.6713 on 1 procs for 1000 steps with 2000 atoms Performance: 1.098 ns/day, 21.853 hours/ns, 12.711 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.488 | 78.488 | 78.488 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038546 | 0.038546 | 0.038546 | 0.0 | 0.05 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.11307 | 0.11307 | 0.11307 | 0.0 | 0.14 Other | | 0.03156 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239572.0 ave 239572 max 239572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239572 Ave neighs/atom = 119.78600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.824920477481, Press = 0.205580021947008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8385.1745 -8385.1745 -8474.286 -8474.286 344.87056 344.87056 23813.421 23813.421 199.76633 199.76633 126000 -8388.6314 -8388.6314 -8473.9416 -8473.9416 330.15906 330.15906 23821.592 23821.592 -529.46222 -529.46222 Loop time of 78.907 on 1 procs for 1000 steps with 2000 atoms Performance: 1.095 ns/day, 21.919 hours/ns, 12.673 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.761 | 78.761 | 78.761 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027579 | 0.027579 | 0.027579 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.10748 | 0.10748 | 0.10748 | 0.0 | 0.14 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239308.0 ave 239308 max 239308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239308 Ave neighs/atom = 119.65400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.834256129507, Press = 0.326100318318521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8388.6314 -8388.6314 -8473.9416 -8473.9416 330.15906 330.15906 23821.592 23821.592 -529.46222 -529.46222 127000 -8383.1587 -8383.1587 -8472.8268 -8472.8268 347.02495 347.02495 23819.614 23819.614 124.2844 124.2844 Loop time of 79.9492 on 1 procs for 1000 steps with 2000 atoms Performance: 1.081 ns/day, 22.208 hours/ns, 12.508 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.814 | 79.814 | 79.814 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026721 | 0.026721 | 0.026721 | 0.0 | 0.03 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.096889 | 0.096889 | 0.096889 | 0.0 | 0.12 Other | | 0.01152 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239344.0 ave 239344 max 239344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239344 Ave neighs/atom = 119.67200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.838209511239, Press = 0.409544723236282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8383.1587 -8383.1587 -8472.8268 -8472.8268 347.02495 347.02495 23819.614 23819.614 124.2844 124.2844 128000 -8388.0883 -8388.0883 -8474.323 -8474.323 333.73714 333.73714 23811.454 23811.454 242.36941 242.36941 Loop time of 75.8462 on 1 procs for 1000 steps with 2000 atoms Performance: 1.139 ns/day, 21.068 hours/ns, 13.185 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.694 | 75.694 | 75.694 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02796 | 0.02796 | 0.02796 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.11233 | 0.11233 | 0.11233 | 0.0 | 0.15 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239348.0 ave 239348 max 239348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239348 Ave neighs/atom = 119.67400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.853124306898, Press = 0.13931220182167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8388.0883 -8388.0883 -8474.323 -8474.323 333.73714 333.73714 23811.454 23811.454 242.36941 242.36941 129000 -8387.0332 -8387.0332 -8473.5093 -8473.5093 334.67155 334.67155 23843.742 23843.742 -1830.0025 -1830.0025 Loop time of 78.0711 on 1 procs for 1000 steps with 2000 atoms Performance: 1.107 ns/day, 21.686 hours/ns, 12.809 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.941 | 77.941 | 77.941 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026672 | 0.026672 | 0.026672 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.092037 | 0.092037 | 0.092037 | 0.0 | 0.12 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239418.0 ave 239418 max 239418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239418 Ave neighs/atom = 119.70900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.883735355876, Press = 0.180140654453189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8387.0332 -8387.0332 -8473.5093 -8473.5093 334.67155 334.67155 23843.742 23843.742 -1830.0025 -1830.0025 130000 -8385.8537 -8385.8537 -8473.2836 -8473.2836 338.3627 338.3627 23808.849 23808.849 625.90781 625.90781 Loop time of 80.1297 on 1 procs for 1000 steps with 2000 atoms Performance: 1.078 ns/day, 22.258 hours/ns, 12.480 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.952 | 79.952 | 79.952 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062493 | 0.062493 | 0.062493 | 0.0 | 0.08 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10337 | 0.10337 | 0.10337 | 0.0 | 0.13 Other | | 0.01153 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239008.0 ave 239008 max 239008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239008 Ave neighs/atom = 119.50400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.886908835245, Press = 0.909964186014001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8385.8537 -8385.8537 -8473.2836 -8473.2836 338.3627 338.3627 23808.849 23808.849 625.90781 625.90781 131000 -8391.0574 -8391.0574 -8477.1431 -8477.1431 333.16065 333.16065 23783.26 23783.26 1805.2297 1805.2297 Loop time of 75.4392 on 1 procs for 1000 steps with 2000 atoms Performance: 1.145 ns/day, 20.955 hours/ns, 13.256 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.29 | 75.29 | 75.29 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026585 | 0.026585 | 0.026585 | 0.0 | 0.04 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.11147 | 0.11147 | 0.11147 | 0.0 | 0.15 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239540.0 ave 239540 max 239540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239540 Ave neighs/atom = 119.77000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.867257596936, Press = -0.10314579276055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8391.0574 -8391.0574 -8477.1431 -8477.1431 333.16065 333.16065 23783.26 23783.26 1805.2297 1805.2297 132000 -8386.601 -8386.601 -8472.7918 -8472.7918 333.56724 333.56724 23866.341 23866.341 -3255.0342 -3255.0342 Loop time of 78.8597 on 1 procs for 1000 steps with 2000 atoms Performance: 1.096 ns/day, 21.905 hours/ns, 12.681 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.699 | 78.699 | 78.699 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026517 | 0.026517 | 0.026517 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12281 | 0.12281 | 0.12281 | 0.0 | 0.16 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239860.0 ave 239860 max 239860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239860 Ave neighs/atom = 119.93000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.86526745733, Press = 0.0638146529364825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8386.601 -8386.601 -8472.7918 -8472.7918 333.56724 333.56724 23866.341 23866.341 -3255.0342 -3255.0342 133000 -8390.7886 -8390.7886 -8476.0394 -8476.0394 329.92962 329.92962 23802.31 23802.31 572.84759 572.84759 Loop time of 76.3512 on 1 procs for 1000 steps with 2000 atoms Performance: 1.132 ns/day, 21.209 hours/ns, 13.097 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.181 | 76.181 | 76.181 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047086 | 0.047086 | 0.047086 | 0.0 | 0.06 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.1118 | 0.1118 | 0.1118 | 0.0 | 0.15 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238706.0 ave 238706 max 238706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238706 Ave neighs/atom = 119.35300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.855174750495, Press = 0.662832257900448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8390.7886 -8390.7886 -8476.0394 -8476.0394 329.92962 329.92962 23802.31 23802.31 572.84759 572.84759 134000 -8387.1258 -8387.1258 -8472.8214 -8472.8214 331.65104 331.65104 23810.957 23810.957 549.66005 549.66005 Loop time of 75.6567 on 1 procs for 1000 steps with 2000 atoms Performance: 1.142 ns/day, 21.016 hours/ns, 13.218 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.524 | 75.524 | 75.524 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02678 | 0.02678 | 0.02678 | 0.0 | 0.04 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.094919 | 0.094919 | 0.094919 | 0.0 | 0.13 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239516.0 ave 239516 max 239516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239516 Ave neighs/atom = 119.75800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.85244150705, Press = 0.192119909405829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8387.1258 -8387.1258 -8472.8214 -8472.8214 331.65104 331.65104 23810.957 23810.957 549.66005 549.66005 135000 -8391.4971 -8391.4971 -8475.8118 -8475.8118 326.30668 326.30668 23818.654 23818.654 -581.62666 -581.62666 Loop time of 70.511 on 1 procs for 1000 steps with 2000 atoms Performance: 1.225 ns/day, 19.586 hours/ns, 14.182 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.38 | 70.38 | 70.38 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027202 | 0.027202 | 0.027202 | 0.0 | 0.04 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.092492 | 0.092492 | 0.092492 | 0.0 | 0.13 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239428.0 ave 239428 max 239428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239428 Ave neighs/atom = 119.71400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.832215018861, Press = 0.262998469464958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8391.4971 -8391.4971 -8475.8118 -8475.8118 326.30668 326.30668 23818.654 23818.654 -581.62666 -581.62666 136000 -8386.2949 -8386.2949 -8474.2432 -8474.2432 340.36881 340.36881 23810.442 23810.442 445.88709 445.88709 Loop time of 72.8822 on 1 procs for 1000 steps with 2000 atoms Performance: 1.185 ns/day, 20.245 hours/ns, 13.721 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.748 | 72.748 | 72.748 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026743 | 0.026743 | 0.026743 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.096244 | 0.096244 | 0.096244 | 0.0 | 0.13 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239258.0 ave 239258 max 239258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239258 Ave neighs/atom = 119.62900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.817813517442, Press = 0.416039556226007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8386.2949 -8386.2949 -8474.2432 -8474.2432 340.36881 340.36881 23810.442 23810.442 445.88709 445.88709 137000 -8390.6833 -8390.6833 -8474.0698 -8474.0698 322.71436 322.71436 23799.776 23799.776 976.16186 976.16186 Loop time of 68.1944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.267 ns/day, 18.943 hours/ns, 14.664 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.065 | 68.065 | 68.065 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027101 | 0.027101 | 0.027101 | 0.0 | 0.04 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.091457 | 0.091457 | 0.091457 | 0.0 | 0.13 Other | | 0.01119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239522.0 ave 239522 max 239522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239522 Ave neighs/atom = 119.76100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.804851369025, Press = 0.0798765076082177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8390.6833 -8390.6833 -8474.0698 -8474.0698 322.71436 322.71436 23799.776 23799.776 976.16186 976.16186 138000 -8389.5241 -8389.5241 -8474.9913 -8474.9913 330.76704 330.76704 23848.561 23848.561 -2498.3695 -2498.3695 Loop time of 66.3573 on 1 procs for 1000 steps with 2000 atoms Performance: 1.302 ns/day, 18.433 hours/ns, 15.070 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.229 | 66.229 | 66.229 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026365 | 0.026365 | 0.026365 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090867 | 0.090867 | 0.090867 | 0.0 | 0.14 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239830.0 ave 239830 max 239830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239830 Ave neighs/atom = 119.91500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.815838462149, Press = 0.287100787130884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8389.5241 -8389.5241 -8474.9913 -8474.9913 330.76704 330.76704 23848.561 23848.561 -2498.3695 -2498.3695 139000 -8384.9783 -8384.9783 -8474.762 -8474.762 347.47216 347.47216 23792.185 23792.185 1737.7262 1737.7262 Loop time of 66.436 on 1 procs for 1000 steps with 2000 atoms Performance: 1.301 ns/day, 18.454 hours/ns, 15.052 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.307 | 66.307 | 66.307 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026221 | 0.026221 | 0.026221 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.091291 | 0.091291 | 0.091291 | 0.0 | 0.14 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238906.0 ave 238906 max 238906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238906 Ave neighs/atom = 119.45300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.827570506342, Press = 0.821809601535514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8384.9783 -8384.9783 -8474.762 -8474.762 347.47216 347.47216 23792.185 23792.185 1737.7262 1737.7262 140000 -8388.9875 -8388.9875 -8473.3866 -8473.3866 326.63304 326.63304 23788.053 23788.053 1995.563 1995.563 Loop time of 66.8941 on 1 procs for 1000 steps with 2000 atoms Performance: 1.292 ns/day, 18.582 hours/ns, 14.949 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.765 | 66.765 | 66.765 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026522 | 0.026522 | 0.026522 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.090849 | 0.090849 | 0.090849 | 0.0 | 0.14 Other | | 0.01124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239828.0 ave 239828 max 239828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239828 Ave neighs/atom = 119.91400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.820704967323, Press = -0.337770821474355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8388.9875 -8388.9875 -8473.3866 -8473.3866 326.63304 326.63304 23788.053 23788.053 1995.563 1995.563 141000 -8387.1411 -8387.1411 -8473.4259 -8473.4259 333.93117 333.93117 23847.357 23847.357 -2087.121 -2087.121 Loop time of 65.6794 on 1 procs for 1000 steps with 2000 atoms Performance: 1.315 ns/day, 18.244 hours/ns, 15.225 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.552 | 65.552 | 65.552 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026004 | 0.026004 | 0.026004 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090018 | 0.090018 | 0.090018 | 0.0 | 0.14 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239812.0 ave 239812 max 239812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239812 Ave neighs/atom = 119.90600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.814233350627, Press = 0.26684121232559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8387.1411 -8387.1411 -8473.4259 -8473.4259 333.93117 333.93117 23847.357 23847.357 -2087.121 -2087.121 142000 -8388.3809 -8388.3809 -8475.9863 -8475.9863 339.04174 339.04174 23806.715 23806.715 495.04778 495.04778 Loop time of 85.4496 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.736 hours/ns, 11.703 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.28 | 85.28 | 85.28 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046952 | 0.046952 | 0.046952 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11124 | 0.11124 | 0.11124 | 0.0 | 0.13 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238868.0 ave 238868 max 238868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238868 Ave neighs/atom = 119.43400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.792430732169, Press = 0.52252329358563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8388.3809 -8388.3809 -8475.9863 -8475.9863 339.04174 339.04174 23806.715 23806.715 495.04778 495.04778 143000 -8390.0328 -8390.0328 -8473.4756 -8473.4756 322.9322 322.9322 23801.998 23801.998 888.21748 888.21748 Loop time of 92.3067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.936 ns/day, 25.641 hours/ns, 10.833 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.135 | 92.135 | 92.135 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026887 | 0.026887 | 0.026887 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13322 | 0.13322 | 0.13322 | 0.0 | 0.14 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239390.0 ave 239390 max 239390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239390 Ave neighs/atom = 119.69500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.785866111835, Press = 0.123937096138361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8390.0328 -8390.0328 -8473.4756 -8473.4756 322.9322 322.9322 23801.998 23801.998 888.21748 888.21748 144000 -8386.6718 -8386.6718 -8471.9704 -8471.9704 330.11411 330.11411 23838.265 23838.265 -1260.5443 -1260.5443 Loop time of 90.045 on 1 procs for 1000 steps with 2000 atoms Performance: 0.960 ns/day, 25.012 hours/ns, 11.106 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.875 | 89.875 | 89.875 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026769 | 0.026769 | 0.026769 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.13156 | 0.13156 | 0.13156 | 0.0 | 0.15 Other | | 0.01149 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239556.0 ave 239556 max 239556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239556 Ave neighs/atom = 119.77800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.775624045265, Press = 0.238567133384457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8386.6718 -8386.6718 -8471.9704 -8471.9704 330.11411 330.11411 23838.265 23838.265 -1260.5443 -1260.5443 145000 -8391.4707 -8391.4707 -8475.5786 -8475.5786 325.50652 325.50652 23789.875 23789.875 1460.5961 1460.5961 Loop time of 93.7123 on 1 procs for 1000 steps with 2000 atoms Performance: 0.922 ns/day, 26.031 hours/ns, 10.671 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.556 | 93.556 | 93.556 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030272 | 0.030272 | 0.030272 | 0.0 | 0.03 Output | 6.21e-05 | 6.21e-05 | 6.21e-05 | 0.0 | 0.00 Modify | 0.1143 | 0.1143 | 0.1143 | 0.0 | 0.12 Other | | 0.01172 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239116.0 ave 239116 max 239116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239116 Ave neighs/atom = 119.55800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.761672655284, Press = 0.770175851606712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8391.4707 -8391.4707 -8475.5786 -8475.5786 325.50652 325.50652 23789.875 23789.875 1460.5961 1460.5961 146000 -8387.0257 -8387.0257 -8473.2059 -8473.2059 333.52632 333.52632 23788.551 23788.551 2098.4648 2098.4648 Loop time of 94.2998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.916 ns/day, 26.194 hours/ns, 10.604 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.152 | 94.152 | 94.152 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026876 | 0.026876 | 0.026876 | 0.0 | 0.03 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.097232 | 0.097232 | 0.097232 | 0.0 | 0.10 Other | | 0.02322 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239764.0 ave 239764 max 239764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239764 Ave neighs/atom = 119.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.751111506919, Press = -0.207874590213969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8387.0257 -8387.0257 -8473.2059 -8473.2059 333.52632 333.52632 23788.551 23788.551 2098.4648 2098.4648 147000 -8389.1565 -8389.1565 -8474.4302 -8474.4302 330.01811 330.01811 23851.633 23851.633 -2601.1303 -2601.1303 Loop time of 91.6289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.943 ns/day, 25.452 hours/ns, 10.914 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.466 | 91.466 | 91.466 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046564 | 0.046564 | 0.046564 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.10462 | 0.10462 | 0.10462 | 0.0 | 0.11 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239610.0 ave 239610 max 239610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239610 Ave neighs/atom = 119.80500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.737103307277, Press = 0.148682138934032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8389.1565 -8389.1565 -8474.4302 -8474.4302 330.01811 330.01811 23851.633 23851.633 -2601.1303 -2601.1303 148000 -8386.9143 -8386.9143 -8471.719 -8471.719 328.20303 328.20303 23807.063 23807.063 992.22976 992.22976 Loop time of 86.431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.000 ns/day, 24.009 hours/ns, 11.570 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.255 | 86.255 | 86.255 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026628 | 0.026628 | 0.026628 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11771 | 0.11771 | 0.11771 | 0.0 | 0.14 Other | | 0.03125 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238972.0 ave 238972 max 238972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238972 Ave neighs/atom = 119.48600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.726803076289, Press = 0.615513222170276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8386.9143 -8386.9143 -8471.719 -8471.719 328.20303 328.20303 23807.063 23807.063 992.22976 992.22976 149000 -8388.4824 -8388.4824 -8474.8479 -8474.8479 334.24321 334.24321 23803.089 23803.089 718.52064 718.52064 Loop time of 86.7194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.996 ns/day, 24.089 hours/ns, 11.531 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.59 | 86.59 | 86.59 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026722 | 0.026722 | 0.026722 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091063 | 0.091063 | 0.091063 | 0.0 | 0.11 Other | | 0.01169 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239692.0 ave 239692 max 239692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239692 Ave neighs/atom = 119.84600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.722761534595, Press = 0.135923032263473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8388.4824 -8388.4824 -8474.8479 -8474.8479 334.24321 334.24321 23803.089 23803.089 718.52064 718.52064 150000 -8389.5805 -8389.5805 -8474.802 -8474.802 329.81628 329.81628 23823.245 23823.245 -750.70439 -750.70439 Loop time of 86.0892 on 1 procs for 1000 steps with 2000 atoms Performance: 1.004 ns/day, 23.914 hours/ns, 11.616 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.9 | 85.9 | 85.9 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06671 | 0.06671 | 0.06671 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.13 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239832.0 ave 239832 max 239832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239832 Ave neighs/atom = 119.91600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.723458936517, Press = 0.194853499477796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8389.5805 -8389.5805 -8474.802 -8474.802 329.81628 329.81628 23823.245 23823.245 -750.70439 -750.70439 151000 -8389.7111 -8389.7111 -8475.5221 -8475.5221 332.09759 332.09759 23806.244 23806.244 358.23227 358.23227 Loop time of 81.0975 on 1 procs for 1000 steps with 2000 atoms Performance: 1.065 ns/day, 22.527 hours/ns, 12.331 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.968 | 80.968 | 80.968 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02654 | 0.02654 | 0.02654 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091323 | 0.091323 | 0.091323 | 0.0 | 0.11 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239134.0 ave 239134 max 239134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239134 Ave neighs/atom = 119.56700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.712845507618, Press = 0.302388816599273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8389.7111 -8389.7111 -8475.5221 -8475.5221 332.09759 332.09759 23806.244 23806.244 358.23227 358.23227 152000 -8386.8884 -8386.8884 -8472.7281 -8472.7281 332.20854 332.20854 23812.404 23812.404 368.81789 368.81789 Loop time of 77.2483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.458 hours/ns, 12.945 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.079 | 77.079 | 77.079 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026419 | 0.026419 | 0.026419 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.1318 | 0.1318 | 0.1318 | 0.0 | 0.17 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239408.0 ave 239408 max 239408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239408 Ave neighs/atom = 119.70400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.726104423427, Press = 0.102079550683732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8386.8884 -8386.8884 -8472.7281 -8472.7281 332.20854 332.20854 23812.404 23812.404 368.81789 368.81789 153000 -8388.7957 -8388.7957 -8474.7029 -8474.7029 332.46972 332.46972 23817.718 23817.718 -275.36326 -275.36326 Loop time of 72.162 on 1 procs for 1000 steps with 2000 atoms Performance: 1.197 ns/day, 20.045 hours/ns, 13.858 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.021 | 72.021 | 72.021 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026304 | 0.026304 | 0.026304 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.10323 | 0.10323 | 0.10323 | 0.0 | 0.14 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239568.0 ave 239568 max 239568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239568 Ave neighs/atom = 119.78400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.714728762176, Press = 0.157936607668447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8388.7957 -8388.7957 -8474.7029 -8474.7029 332.46972 332.46972 23817.718 23817.718 -275.36326 -275.36326 154000 -8391.9693 -8391.9693 -8477.1618 -8477.1618 329.70368 329.70368 23812.299 23812.299 -233.41729 -233.41729 Loop time of 72.2889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.195 ns/day, 20.080 hours/ns, 13.833 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.158 | 72.158 | 72.158 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026684 | 0.026684 | 0.026684 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.09323 | 0.09323 | 0.09323 | 0.0 | 0.13 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239350.0 ave 239350 max 239350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239350 Ave neighs/atom = 119.67500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.718425026224, Press = 0.279608329537754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8391.9693 -8391.9693 -8477.1618 -8477.1618 329.70368 329.70368 23812.299 23812.299 -233.41729 -233.41729 155000 -8387.4591 -8387.4591 -8474.5962 -8474.5962 337.22952 337.22952 23801.357 23801.357 833.30098 833.30098 Loop time of 72.0006 on 1 procs for 1000 steps with 2000 atoms Performance: 1.200 ns/day, 20.000 hours/ns, 13.889 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.871 | 71.871 | 71.871 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026459 | 0.026459 | 0.026459 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.091759 | 0.091759 | 0.091759 | 0.0 | 0.13 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239380.0 ave 239380 max 239380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239380 Ave neighs/atom = 119.69000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.704778898368, Press = 0.258608456562443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8387.4591 -8387.4591 -8474.5962 -8474.5962 337.22952 337.22952 23801.357 23801.357 833.30098 833.30098 156000 -8388.8095 -8388.8095 -8474.6048 -8474.6048 332.03647 332.03647 23811.175 23811.175 148.52863 148.52863 Loop time of 72.3703 on 1 procs for 1000 steps with 2000 atoms Performance: 1.194 ns/day, 20.103 hours/ns, 13.818 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.241 | 72.241 | 72.241 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026515 | 0.026515 | 0.026515 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091126 | 0.091126 | 0.091126 | 0.0 | 0.13 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239700.0 ave 239700 max 239700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239700 Ave neighs/atom = 119.85000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.703546847386, Press = -0.161721311561225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8388.8095 -8388.8095 -8474.6048 -8474.6048 332.03647 332.03647 23811.175 23811.175 148.52863 148.52863 157000 -8384.2587 -8384.2587 -8470.013 -8470.013 331.87789 331.87789 23858.534 23858.534 -2327.7022 -2327.7022 Loop time of 64.5434 on 1 procs for 1000 steps with 2000 atoms Performance: 1.339 ns/day, 17.929 hours/ns, 15.493 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.418 | 64.418 | 64.418 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025831 | 0.025831 | 0.025831 | 0.0 | 0.04 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.088621 | 0.088621 | 0.088621 | 0.0 | 0.14 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239344.0 ave 239344 max 239344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239344 Ave neighs/atom = 119.67200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.716992834544, Press = 0.295062691950503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8384.2587 -8384.2587 -8470.013 -8470.013 331.87789 331.87789 23858.534 23858.534 -2327.7022 -2327.7022 158000 -8389.2803 -8389.2803 -8471.8714 -8471.8714 319.63609 319.63609 23778.722 23778.722 2719.4432 2719.4432 Loop time of 64.0563 on 1 procs for 1000 steps with 2000 atoms Performance: 1.349 ns/day, 17.793 hours/ns, 15.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.931 | 63.931 | 63.931 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02575 | 0.02575 | 0.02575 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088492 | 0.088492 | 0.088492 | 0.0 | 0.14 Other | | 0.01092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238788.0 ave 238788 max 238788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238788 Ave neighs/atom = 119.39400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.723682700075, Press = 0.5706589856061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8389.2803 -8389.2803 -8471.8714 -8471.8714 319.63609 319.63609 23778.722 23778.722 2719.4432 2719.4432 159000 -8392.3122 -8392.3122 -8474.8902 -8474.8902 319.58516 319.58516 23801.624 23801.624 763.05632 763.05632 Loop time of 64.6312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.337 ns/day, 17.953 hours/ns, 15.472 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.506 | 64.506 | 64.506 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025685 | 0.025685 | 0.025685 | 0.0 | 0.04 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.088417 | 0.088417 | 0.088417 | 0.0 | 0.14 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240122.0 ave 240122 max 240122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240122 Ave neighs/atom = 120.06100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.720782005249, Press = -0.313722399048328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8392.3122 -8392.3122 -8474.8902 -8474.8902 319.58516 319.58516 23801.624 23801.624 763.05632 763.05632 160000 -8387.0483 -8387.0483 -8475.1304 -8475.1304 340.88707 340.88707 23840.773 23840.773 -1787.7632 -1787.7632 Loop time of 64.15 on 1 procs for 1000 steps with 2000 atoms Performance: 1.347 ns/day, 17.819 hours/ns, 15.588 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.024 | 64.024 | 64.024 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025718 | 0.025718 | 0.025718 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089124 | 0.089124 | 0.089124 | 0.0 | 0.14 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239444.0 ave 239444 max 239444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239444 Ave neighs/atom = 119.72200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.703703261772, Press = 0.17806261778441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8387.0483 -8387.0483 -8475.1304 -8475.1304 340.88707 340.88707 23840.773 23840.773 -1787.7632 -1787.7632 161000 -8387.3844 -8387.3844 -8472.1395 -8472.1395 328.01122 328.01122 23810.603 23810.603 562.72859 562.72859 Loop time of 64.1006 on 1 procs for 1000 steps with 2000 atoms Performance: 1.348 ns/day, 17.806 hours/ns, 15.600 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.976 | 63.976 | 63.976 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025724 | 0.025724 | 0.025724 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088435 | 0.088435 | 0.088435 | 0.0 | 0.14 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238822.0 ave 238822 max 238822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238822 Ave neighs/atom = 119.41100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.696270151078, Press = 0.276648739881086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8387.3844 -8387.3844 -8472.1395 -8472.1395 328.01122 328.01122 23810.603 23810.603 562.72859 562.72859 162000 -8382.6971 -8382.6971 -8473.6225 -8473.6225 351.89087 351.89087 23817.42 23817.42 39.850146 39.850146 Loop time of 64.1463 on 1 procs for 1000 steps with 2000 atoms Performance: 1.347 ns/day, 17.818 hours/ns, 15.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.022 | 64.022 | 64.022 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025575 | 0.025575 | 0.025575 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088105 | 0.088105 | 0.088105 | 0.0 | 0.14 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239438.0 ave 239438 max 239438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239438 Ave neighs/atom = 119.71900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.701576315345, Press = 0.110028084646483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8382.6971 -8382.6971 -8473.6225 -8473.6225 351.89087 351.89087 23817.42 23817.42 39.850146 39.850146 163000 -8388.5887 -8388.5887 -8473.3144 -8473.3144 327.89716 327.89716 23823.391 23823.391 -562.88921 -562.88921 Loop time of 64.1347 on 1 procs for 1000 steps with 2000 atoms Performance: 1.347 ns/day, 17.815 hours/ns, 15.592 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.009 | 64.009 | 64.009 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025726 | 0.025726 | 0.025726 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.089331 | 0.089331 | 0.089331 | 0.0 | 0.14 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239492.0 ave 239492 max 239492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239492 Ave neighs/atom = 119.74600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.720727155621, Press = -0.00468819508806074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8388.5887 -8388.5887 -8473.3144 -8473.3144 327.89716 327.89716 23823.391 23823.391 -562.88921 -562.88921 164000 -8387.3978 -8387.3978 -8472.2552 -8472.2552 328.40684 328.40684 23825.692 23825.692 -511.17868 -511.17868 Loop time of 64.0913 on 1 procs for 1000 steps with 2000 atoms Performance: 1.348 ns/day, 17.803 hours/ns, 15.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.966 | 63.966 | 63.966 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025754 | 0.025754 | 0.025754 | 0.0 | 0.04 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.088154 | 0.088154 | 0.088154 | 0.0 | 0.14 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239320.0 ave 239320 max 239320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239320 Ave neighs/atom = 119.66000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.723265981741, Press = 0.450405608373766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8387.3978 -8387.3978 -8472.2552 -8472.2552 328.40684 328.40684 23825.692 23825.692 -511.17868 -511.17868 165000 -8392.5266 -8392.5266 -8477.6301 -8477.6301 329.35925 329.35925 23768.203 23768.203 2709.0833 2709.0833 Loop time of 64.4013 on 1 procs for 1000 steps with 2000 atoms Performance: 1.342 ns/day, 17.889 hours/ns, 15.528 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.276 | 64.276 | 64.276 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025761 | 0.025761 | 0.025761 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088792 | 0.088792 | 0.088792 | 0.0 | 0.14 Other | | 0.01094 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239274.0 ave 239274 max 239274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239274 Ave neighs/atom = 119.63700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.708918401255, Press = 0.0680045465499947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8392.5266 -8392.5266 -8477.6301 -8477.6301 329.35925 329.35925 23768.203 23768.203 2709.0833 2709.0833 166000 -8387.8126 -8387.8126 -8473.6853 -8473.6853 332.33592 332.33592 23846.111 23846.111 -2016.1104 -2016.1104 Loop time of 64.0105 on 1 procs for 1000 steps with 2000 atoms Performance: 1.350 ns/day, 17.781 hours/ns, 15.622 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.887 | 63.887 | 63.887 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025545 | 0.025545 | 0.025545 | 0.0 | 0.04 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.0874 | 0.0874 | 0.0874 | 0.0 | 0.14 Other | | 0.01064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239934.0 ave 239934 max 239934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239934 Ave neighs/atom = 119.96700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.706172441439, Press = -0.343813587168125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8387.8126 -8387.8126 -8473.6853 -8473.6853 332.33592 332.33592 23846.111 23846.111 -2016.1104 -2016.1104 167000 -8384.4217 -8384.4217 -8473.4133 -8473.4133 344.40653 344.40653 23835.196 23835.196 -1063.1258 -1063.1258 Loop time of 65.9796 on 1 procs for 1000 steps with 2000 atoms Performance: 1.309 ns/day, 18.328 hours/ns, 15.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.851 | 65.851 | 65.851 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026549 | 0.026549 | 0.026549 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.091152 | 0.091152 | 0.091152 | 0.0 | 0.14 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238826.0 ave 238826 max 238826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238826 Ave neighs/atom = 119.41300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.708161097219, Press = 0.542277022322425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8384.4217 -8384.4217 -8473.4133 -8473.4133 344.40653 344.40653 23835.196 23835.196 -1063.1258 -1063.1258 168000 -8388.8224 -8388.8224 -8475.367 -8475.367 334.93676 334.93676 23798.525 23798.525 1004.6665 1004.6665 Loop time of 65.638 on 1 procs for 1000 steps with 2000 atoms Performance: 1.316 ns/day, 18.233 hours/ns, 15.235 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.499 | 65.499 | 65.499 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025667 | 0.025667 | 0.025667 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089189 | 0.089189 | 0.089189 | 0.0 | 0.14 Other | | 0.02427 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239150.0 ave 239150 max 239150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239150 Ave neighs/atom = 119.57500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.726081637897, Press = 0.10171476490492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8388.8224 -8388.8224 -8475.367 -8475.367 334.93676 334.93676 23798.525 23798.525 1004.6665 1004.6665 169000 -8384.2073 -8384.2073 -8473.1675 -8473.1675 344.28542 344.28542 23831.174 23831.174 -742.3485 -742.3485 Loop time of 62.4312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.384 ns/day, 17.342 hours/ns, 16.018 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.311 | 62.311 | 62.311 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02463 | 0.02463 | 0.02463 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.085427 | 0.085427 | 0.085427 | 0.0 | 0.14 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239554.0 ave 239554 max 239554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239554 Ave neighs/atom = 119.77700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.742297894358, Press = -0.0393076373097066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8384.2073 -8384.2073 -8473.1675 -8473.1675 344.28542 344.28542 23831.174 23831.174 -742.3485 -742.3485 170000 -8389.3209 -8389.3209 -8474.7862 -8474.7862 330.75941 330.75941 23826.861 23826.861 -917.1845 -917.1845 Loop time of 62.6862 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.413 hours/ns, 15.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.565 | 62.565 | 62.565 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024748 | 0.024748 | 0.024748 | 0.0 | 0.04 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.086112 | 0.086112 | 0.086112 | 0.0 | 0.14 Other | | 0.01039 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239220.0 ave 239220 max 239220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239220 Ave neighs/atom = 119.61000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.762745243303, Press = 0.27307435500307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8389.3209 -8389.3209 -8474.7862 -8474.7862 330.75941 330.75941 23826.861 23826.861 -917.1845 -917.1845 171000 -8386.4951 -8386.4951 -8472.8483 -8472.8483 334.19552 334.19552 23773.664 23773.664 3100.0895 3100.0895 Loop time of 62.3157 on 1 procs for 1000 steps with 2000 atoms Performance: 1.386 ns/day, 17.310 hours/ns, 16.047 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.195 | 62.195 | 62.195 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024694 | 0.024694 | 0.024694 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.086083 | 0.086083 | 0.086083 | 0.0 | 0.14 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239002.0 ave 239002 max 239002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239002 Ave neighs/atom = 119.50100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.772538091832, Press = 0.257363865739423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8386.4951 -8386.4951 -8472.8483 -8472.8483 334.19552 334.19552 23773.664 23773.664 3100.0895 3100.0895 172000 -8383.8187 -8383.8187 -8469.6456 -8469.6456 332.15878 332.15878 23840.249 23840.249 -1057.9352 -1057.9352 Loop time of 74.3084 on 1 procs for 1000 steps with 2000 atoms Performance: 1.163 ns/day, 20.641 hours/ns, 13.457 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.17 | 74.17 | 74.17 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027819 | 0.027819 | 0.027819 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.10036 | 0.10036 | 0.10036 | 0.0 | 0.14 Other | | 0.01065 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240086.0 ave 240086 max 240086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240086 Ave neighs/atom = 120.04300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.772964013019, Press = -0.607677114650195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8383.8187 -8383.8187 -8469.6456 -8469.6456 332.15878 332.15878 23840.249 23840.249 -1057.9352 -1057.9352 173000 -8388.931 -8388.931 -8474.2214 -8474.2214 330.08268 330.08268 23837.293 23837.293 -1593.4268 -1593.4268 Loop time of 77.1314 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.425 hours/ns, 12.965 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.985 | 76.985 | 76.985 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025557 | 0.025557 | 0.025557 | 0.0 | 0.03 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.11039 | 0.11039 | 0.11039 | 0.0 | 0.14 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239160.0 ave 239160 max 239160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239160 Ave neighs/atom = 119.58000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.790288767109, Press = 0.443853176670625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8388.931 -8388.931 -8474.2214 -8474.2214 330.08268 330.08268 23837.293 23837.293 -1593.4268 -1593.4268 174000 -8385.4639 -8385.4639 -8473.2917 -8473.2917 339.90268 339.90268 23792.552 23792.552 1817.0327 1817.0327 Loop time of 74.2822 on 1 procs for 1000 steps with 2000 atoms Performance: 1.163 ns/day, 20.634 hours/ns, 13.462 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.134 | 74.134 | 74.134 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025606 | 0.025606 | 0.025606 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.11198 | 0.11198 | 0.11198 | 0.0 | 0.15 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238932.0 ave 238932 max 238932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238932 Ave neighs/atom = 119.46600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.809557715713, Press = 0.194391778960498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8385.4639 -8385.4639 -8473.2917 -8473.2917 339.90268 339.90268 23792.552 23792.552 1817.0327 1817.0327 175000 -8388.2616 -8388.2616 -8472.8208 -8472.8208 327.25312 327.25312 23819.639 23819.639 -231.48651 -231.48651 Loop time of 77.9375 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.649 hours/ns, 12.831 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.794 | 77.794 | 77.794 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025428 | 0.025428 | 0.025428 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.1074 | 0.1074 | 0.1074 | 0.0 | 0.14 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239716.0 ave 239716 max 239716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239716 Ave neighs/atom = 119.85800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.817475634447, Press = -0.127653769178296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8388.2616 -8388.2616 -8472.8208 -8472.8208 327.25312 327.25312 23819.639 23819.639 -231.48651 -231.48651 176000 -8385.2148 -8385.2148 -8473.0267 -8473.0267 339.84098 339.84098 23841.123 23841.123 -1612.3399 -1612.3399 Loop time of 76.2792 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.189 hours/ns, 13.110 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.153 | 76.153 | 76.153 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.089434 | 0.089434 | 0.089434 | 0.0 | 0.12 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239204.0 ave 239204 max 239204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239204 Ave neighs/atom = 119.60200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.825481096297, Press = 0.248547871162691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8385.2148 -8385.2148 -8473.0267 -8473.0267 339.84098 339.84098 23841.123 23841.123 -1612.3399 -1612.3399 177000 -8390.4141 -8390.4141 -8474.5511 -8474.5511 325.61871 325.61871 23761.997 23761.997 3386.2743 3386.2743 Loop time of 77.1862 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.441 hours/ns, 12.956 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.056 | 77.056 | 77.056 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025611 | 0.025611 | 0.025611 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.093569 | 0.093569 | 0.093569 | 0.0 | 0.12 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238936.0 ave 238936 max 238936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238936 Ave neighs/atom = 119.46800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.831614679101, Press = 0.524513708568399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8390.4141 -8390.4141 -8474.5511 -8474.5511 325.61871 325.61871 23761.997 23761.997 3386.2743 3386.2743 178000 -8382.7638 -8382.7638 -8471.0215 -8471.0215 341.56662 341.56662 23817.37 23817.37 367.75999 367.75999 Loop time of 77.4996 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.528 hours/ns, 12.903 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.313 | 77.313 | 77.313 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 0.19 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240216.0 ave 240216 max 240216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240216 Ave neighs/atom = 120.10800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.846813200365, Press = -0.534544327269167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8382.7638 -8382.7638 -8471.0215 -8471.0215 341.56662 341.56662 23817.37 23817.37 367.75999 367.75999 179000 -8388.2999 -8388.2999 -8475.3017 -8475.3017 336.70617 336.70617 23840.537 23840.537 -1860.1273 -1860.1273 Loop time of 76.55 on 1 procs for 1000 steps with 2000 atoms Performance: 1.129 ns/day, 21.264 hours/ns, 13.063 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.405 | 76.405 | 76.405 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025658 | 0.025658 | 0.025658 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.10898 | 0.10898 | 0.10898 | 0.0 | 0.14 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239566.0 ave 239566 max 239566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239566 Ave neighs/atom = 119.78300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.856486965282, Press = 0.23829350672378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8388.2999 -8388.2999 -8475.3017 -8475.3017 336.70617 336.70617 23840.537 23840.537 -1860.1273 -1860.1273 180000 -8386.4617 -8386.4617 -8474.0371 -8474.0371 338.92592 338.92592 23802.182 23802.182 938.79011 938.79011 Loop time of 78.9586 on 1 procs for 1000 steps with 2000 atoms Performance: 1.094 ns/day, 21.933 hours/ns, 12.665 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.812 | 78.812 | 78.812 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046158 | 0.046158 | 0.046158 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.089953 | 0.089953 | 0.089953 | 0.0 | 0.11 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238898.0 ave 238898 max 238898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238898 Ave neighs/atom = 119.44900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.871739743511, Press = 0.312684244539123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8386.4617 -8386.4617 -8474.0371 -8474.0371 338.92592 338.92592 23802.182 23802.182 938.79011 938.79011 181000 -8389.645 -8389.645 -8474.557 -8474.557 328.6182 328.6182 23799.861 23799.861 917.54132 917.54132 Loop time of 77.5285 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.536 hours/ns, 12.898 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.403 | 77.403 | 77.403 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025726 | 0.025726 | 0.025726 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089174 | 0.089174 | 0.089174 | 0.0 | 0.12 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239768.0 ave 239768 max 239768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239768 Ave neighs/atom = 119.88400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.86820076629, Press = -0.0747488360313108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8389.645 -8389.645 -8474.557 -8474.557 328.6182 328.6182 23799.861 23799.861 917.54132 917.54132 182000 -8388.4492 -8388.4492 -8474.3791 -8474.3791 332.55761 332.55761 23864.819 23864.819 -3533.9726 -3533.9726 Loop time of 79.0223 on 1 procs for 1000 steps with 2000 atoms Performance: 1.093 ns/day, 21.951 hours/ns, 12.655 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.856 | 78.856 | 78.856 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025634 | 0.025634 | 0.025634 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.12974 | 0.12974 | 0.12974 | 0.0 | 0.16 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239616.0 ave 239616 max 239616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239616 Ave neighs/atom = 119.80800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.870818495702, Press = -0.0989412489920624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8388.4492 -8388.4492 -8474.3791 -8474.3791 332.55761 332.55761 23864.819 23864.819 -3533.9726 -3533.9726 183000 -8386.7014 -8386.7014 -8472.1824 -8472.1824 330.8205 330.8205 23794.422 23794.422 1689.5026 1689.5026 Loop time of 76.8087 on 1 procs for 1000 steps with 2000 atoms Performance: 1.125 ns/day, 21.336 hours/ns, 13.019 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.683 | 76.683 | 76.683 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025883 | 0.025883 | 0.025883 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.089048 | 0.089048 | 0.089048 | 0.0 | 0.12 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238634.0 ave 238634 max 238634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238634 Ave neighs/atom = 119.31700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.868495057522, Press = 0.911959123673502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8386.7014 -8386.7014 -8472.1824 -8472.1824 330.8205 330.8205 23794.422 23794.422 1689.5026 1689.5026 184000 -8390.3099 -8390.3099 -8476.4277 -8476.4277 333.28489 333.28489 23787.014 23787.014 1677.5254 1677.5254 Loop time of 78.6903 on 1 procs for 1000 steps with 2000 atoms Performance: 1.098 ns/day, 21.858 hours/ns, 12.708 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.538 | 78.538 | 78.538 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025765 | 0.025765 | 0.025765 | 0.0 | 0.03 Output | 6.81e-05 | 6.81e-05 | 6.81e-05 | 0.0 | 0.00 Modify | 0.11472 | 0.11472 | 0.11472 | 0.0 | 0.15 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239740.0 ave 239740 max 239740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239740 Ave neighs/atom = 119.87000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.858898769646, Press = -0.139572821635497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8390.3099 -8390.3099 -8476.4277 -8476.4277 333.28489 333.28489 23787.014 23787.014 1677.5254 1677.5254 185000 -8387.7201 -8387.7201 -8473.4127 -8473.4127 331.63917 331.63917 23848.692 23848.692 -2207.2608 -2207.2608 Loop time of 78.0198 on 1 procs for 1000 steps with 2000 atoms Performance: 1.107 ns/day, 21.672 hours/ns, 12.817 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.869 | 77.869 | 77.869 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025351 | 0.025351 | 0.025351 | 0.0 | 0.03 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.14 Other | | 0.01613 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239662.0 ave 239662 max 239662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239662 Ave neighs/atom = 119.83100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.852367186653, Press = 0.0765309489161774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8387.7201 -8387.7201 -8473.4127 -8473.4127 331.63917 331.63917 23848.692 23848.692 -2207.2608 -2207.2608 186000 -8388.7606 -8388.7606 -8474.3641 -8474.3641 331.29408 331.29408 23800.424 23800.424 904.21519 904.21519 Loop time of 76.1026 on 1 procs for 1000 steps with 2000 atoms Performance: 1.135 ns/day, 21.140 hours/ns, 13.140 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.933 | 75.933 | 75.933 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045788 | 0.045788 | 0.045788 | 0.0 | 0.06 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.092476 | 0.092476 | 0.092476 | 0.0 | 0.12 Other | | 0.031 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239036.0 ave 239036 max 239036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239036 Ave neighs/atom = 119.51800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.852588887713, Press = 0.425775684208299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8388.7606 -8388.7606 -8474.3641 -8474.3641 331.29408 331.29408 23800.424 23800.424 904.21519 904.21519 187000 -8385.0383 -8385.0383 -8471.1547 -8471.1547 333.27947 333.27947 23803.373 23803.373 1195.3352 1195.3352 Loop time of 75.9297 on 1 procs for 1000 steps with 2000 atoms Performance: 1.138 ns/day, 21.092 hours/ns, 13.170 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.803 | 75.803 | 75.803 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025415 | 0.025415 | 0.025415 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090521 | 0.090521 | 0.090521 | 0.0 | 0.12 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239622.0 ave 239622 max 239622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239622 Ave neighs/atom = 119.81100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.863329479005, Press = -0.067746443385752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8385.0383 -8385.0383 -8471.1547 -8471.1547 333.27947 333.27947 23803.373 23803.373 1195.3352 1195.3352 188000 -8387.7939 -8387.7939 -8472.7672 -8472.7672 328.85543 328.85543 23844.669 23844.669 -1950.8001 -1950.8001 Loop time of 77.4071 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.502 hours/ns, 12.919 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.241 | 77.241 | 77.241 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02572 | 0.02572 | 0.02572 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.12915 | 0.12915 | 0.12915 | 0.0 | 0.17 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239618.0 ave 239618 max 239618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239618 Ave neighs/atom = 119.80900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.855444009106, Press = -0.0380243218913732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8387.7939 -8387.7939 -8472.7672 -8472.7672 328.85543 328.85543 23844.669 23844.669 -1950.8001 -1950.8001 189000 -8392.2923 -8392.2923 -8477.5062 -8477.5062 329.78649 329.78649 23804.783 23804.783 163.06963 163.06963 Loop time of 75.7234 on 1 procs for 1000 steps with 2000 atoms Performance: 1.141 ns/day, 21.034 hours/ns, 13.206 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.557 | 75.557 | 75.557 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 0.03 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.12923 | 0.12923 | 0.12923 | 0.0 | 0.17 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238952.0 ave 238952 max 238952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238952 Ave neighs/atom = 119.47600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.848912629244, Press = 0.748221666643017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8392.2923 -8392.2923 -8477.5062 -8477.5062 329.78649 329.78649 23804.783 23804.783 163.06963 163.06963 190000 -8386.9421 -8386.9421 -8474.6677 -8474.6677 339.50738 339.50738 23775.047 23775.047 2806.0691 2806.0691 Loop time of 75.8772 on 1 procs for 1000 steps with 2000 atoms Performance: 1.139 ns/day, 21.077 hours/ns, 13.179 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.728 | 75.728 | 75.728 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025577 | 0.025577 | 0.025577 | 0.0 | 0.03 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.11251 | 0.11251 | 0.11251 | 0.0 | 0.15 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239494.0 ave 239494 max 239494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239494 Ave neighs/atom = 119.74700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.840915274676, Press = -0.100968725488349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8386.9421 -8386.9421 -8474.6677 -8474.6677 339.50738 339.50738 23775.047 23775.047 2806.0691 2806.0691 191000 -8387.5896 -8387.5896 -8473.6814 -8473.6814 333.18446 333.18446 23837.95 23837.95 -1508.5388 -1508.5388 Loop time of 77.7277 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.591 hours/ns, 12.865 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.542 | 77.542 | 77.542 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025544 | 0.025544 | 0.025544 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.19 Other | | 0.01076 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239930.0 ave 239930 max 239930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239930 Ave neighs/atom = 119.96500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.834571762845, Press = 0.0604901796536468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8387.5896 -8387.5896 -8473.6814 -8473.6814 333.18446 333.18446 23837.95 23837.95 -1508.5388 -1508.5388 192000 -8389.7697 -8389.7697 -8476.3024 -8476.3024 334.89069 334.89069 23810.597 23810.597 -62.221222 -62.221222 Loop time of 75.4133 on 1 procs for 1000 steps with 2000 atoms Performance: 1.146 ns/day, 20.948 hours/ns, 13.260 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.239 | 75.239 | 75.239 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025351 | 0.025351 | 0.025351 | 0.0 | 0.03 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.13848 | 0.13848 | 0.13848 | 0.0 | 0.18 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239042.0 ave 239042 max 239042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239042 Ave neighs/atom = 119.52100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.841167373213, Press = 0.353055662745509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8389.7697 -8389.7697 -8476.3024 -8476.3024 334.89069 334.89069 23810.597 23810.597 -62.221222 -62.221222 193000 -8385.8398 -8385.8398 -8473.5854 -8473.5854 339.58447 339.58447 23791.624 23791.624 1811.7429 1811.7429 Loop time of 76.5179 on 1 procs for 1000 steps with 2000 atoms Performance: 1.129 ns/day, 21.255 hours/ns, 13.069 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.363 | 76.363 | 76.363 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055423 | 0.055423 | 0.055423 | 0.0 | 0.07 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088944 | 0.088944 | 0.088944 | 0.0 | 0.12 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239294.0 ave 239294 max 239294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239294 Ave neighs/atom = 119.64700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.840494709815, Press = 0.0283482880737332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8385.8398 -8385.8398 -8473.5854 -8473.5854 339.58447 339.58447 23791.624 23791.624 1811.7429 1811.7429 194000 -8388.8314 -8388.8314 -8473.3647 -8473.3647 327.15267 327.15267 23844.64 23844.64 -1930.4476 -1930.4476 Loop time of 77.0618 on 1 procs for 1000 steps with 2000 atoms Performance: 1.121 ns/day, 21.406 hours/ns, 12.977 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.916 | 76.916 | 76.916 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025462 | 0.025462 | 0.025462 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.089008 | 0.089008 | 0.089008 | 0.0 | 0.12 Other | | 0.03102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239786.0 ave 239786 max 239786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239786 Ave neighs/atom = 119.89300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.846664006301, Press = -0.0460792778521493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8388.8314 -8388.8314 -8473.3647 -8473.3647 327.15267 327.15267 23844.64 23844.64 -1930.4476 -1930.4476 195000 -8388.2066 -8388.2066 -8472.722 -8472.722 327.08324 327.08324 23816.1 23816.1 37.191468 37.191468 Loop time of 77.4954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.526 hours/ns, 12.904 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.347 | 77.347 | 77.347 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045886 | 0.045886 | 0.045886 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.090993 | 0.090993 | 0.090993 | 0.0 | 0.12 Other | | 0.01141 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238888.0 ave 238888 max 238888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238888 Ave neighs/atom = 119.44400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.855905278254, Press = 0.567215438809141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8388.2066 -8388.2066 -8472.722 -8472.722 327.08324 327.08324 23816.1 23816.1 37.191468 37.191468 196000 -8390.385 -8390.385 -8477.2451 -8477.2451 336.15764 336.15764 23779.658 23779.658 2097.2067 2097.2067 Loop time of 76.9729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.381 hours/ns, 12.992 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.827 | 76.827 | 76.827 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025442 | 0.025442 | 0.025442 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.10912 | 0.10912 | 0.10912 | 0.0 | 0.14 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239410.0 ave 239410 max 239410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239410 Ave neighs/atom = 119.70500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.859535456377, Press = -0.0248502680199855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8390.385 -8390.385 -8477.2451 -8477.2451 336.15764 336.15764 23779.658 23779.658 2097.2067 2097.2067 197000 -8386.9247 -8386.9247 -8473.6416 -8473.6416 335.6035 335.6035 23849.022 23849.022 -2190.9257 -2190.9257 Loop time of 77.8616 on 1 procs for 1000 steps with 2000 atoms Performance: 1.110 ns/day, 21.628 hours/ns, 12.843 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.716 | 77.716 | 77.716 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025204 | 0.025204 | 0.025204 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.10852 | 0.10852 | 0.10852 | 0.0 | 0.14 Other | | 0.01203 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239784.0 ave 239784 max 239784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239784 Ave neighs/atom = 119.89200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.860350398108, Press = -0.0115877428175158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8386.9247 -8386.9247 -8473.6416 -8473.6416 335.6035 335.6035 23849.022 23849.022 -2190.9257 -2190.9257 198000 -8390.0277 -8390.0277 -8474.1645 -8474.1645 325.61817 325.61817 23810.749 23810.749 141.82681 141.82681 Loop time of 77.3853 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.496 hours/ns, 12.922 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.238 | 77.238 | 77.238 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025588 | 0.025588 | 0.025588 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11055 | 0.11055 | 0.11055 | 0.0 | 0.14 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238810.0 ave 238810 max 238810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238810 Ave neighs/atom = 119.40500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.864551335153, Press = 0.405228261389851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8390.0277 -8390.0277 -8474.1645 -8474.1645 325.61817 325.61817 23810.749 23810.749 141.82681 141.82681 199000 -8382.1487 -8382.1487 -8471.6731 -8471.6731 346.46869 346.46869 23806.06 23806.06 1112.7735 1112.7735 Loop time of 78.275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.104 ns/day, 21.743 hours/ns, 12.775 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.149 | 78.149 | 78.149 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025449 | 0.025449 | 0.025449 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089343 | 0.089343 | 0.089343 | 0.0 | 0.11 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239404.0 ave 239404 max 239404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239404 Ave neighs/atom = 119.70200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.87762673687, Press = -0.000866618454427362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8382.1487 -8382.1487 -8471.6731 -8471.6731 346.46869 346.46869 23806.06 23806.06 1112.7735 1112.7735 200000 -8390.3981 -8390.3981 -8476.2701 -8476.2701 332.33362 332.33362 23836.252 23836.252 -1805.2958 -1805.2958 Loop time of 72.8142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.187 ns/day, 20.226 hours/ns, 13.734 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.689 | 72.689 | 72.689 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025352 | 0.025352 | 0.025352 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.088718 | 0.088718 | 0.088718 | 0.0 | 0.12 Other | | 0.01072 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239712.0 ave 239712 max 239712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239712 Ave neighs/atom = 119.85600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.882510273082, Press = 0.0403246520334308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8390.3981 -8390.3981 -8476.2701 -8476.2701 332.33362 332.33362 23836.252 23836.252 -1805.2958 -1805.2958 201000 -8386.2289 -8386.2289 -8473.2626 -8473.2626 336.82919 336.82919 23812.551 23812.551 277.21057 277.21057 Loop time of 76.3092 on 1 procs for 1000 steps with 2000 atoms Performance: 1.132 ns/day, 21.197 hours/ns, 13.105 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.183 | 76.183 | 76.183 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026042 | 0.026042 | 0.026042 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088961 | 0.088961 | 0.088961 | 0.0 | 0.12 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238924.0 ave 238924 max 238924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238924 Ave neighs/atom = 119.46200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.883202373275, Press = 0.482221706325335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8386.2289 -8386.2289 -8473.2626 -8473.2626 336.82919 336.82919 23812.551 23812.551 277.21057 277.21057 202000 -8390.6058 -8390.6058 -8475.1424 -8475.1424 327.1655 327.1655 23762.626 23762.626 3294.5879 3294.5879 Loop time of 73.1581 on 1 procs for 1000 steps with 2000 atoms Performance: 1.181 ns/day, 20.322 hours/ns, 13.669 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.019 | 73.019 | 73.019 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.10261 | 0.10261 | 0.10261 | 0.0 | 0.14 Other | | 0.01069 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239610.0 ave 239610 max 239610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239610 Ave neighs/atom = 119.80500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.885877120912, Press = -0.16944067784448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8390.6058 -8390.6058 -8475.1424 -8475.1424 327.1655 327.1655 23762.626 23762.626 3294.5879 3294.5879 203000 -8387.9805 -8387.9805 -8473.8156 -8473.8156 332.1907 332.1907 23857.973 23857.973 -2996.3793 -2996.3793 Loop time of 80.6247 on 1 procs for 1000 steps with 2000 atoms Performance: 1.072 ns/day, 22.396 hours/ns, 12.403 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.498 | 80.498 | 80.498 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025472 | 0.025472 | 0.025472 | 0.0 | 0.03 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.089865 | 0.089865 | 0.089865 | 0.0 | 0.11 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240140.0 ave 240140 max 240140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240140 Ave neighs/atom = 120.07000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.897223448448, Press = -0.122053765194356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8387.9805 -8387.9805 -8473.8156 -8473.8156 332.1907 332.1907 23857.973 23857.973 -2996.3793 -2996.3793 204000 -8389.5034 -8389.5034 -8474.7665 -8474.7665 329.97699 329.97699 23815.489 23815.489 -242.99394 -242.99394 Loop time of 78.1237 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.701 hours/ns, 12.800 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.967 | 77.967 | 77.967 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025527 | 0.025527 | 0.025527 | 0.0 | 0.03 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.12003 | 0.12003 | 0.12003 | 0.0 | 0.15 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238724.0 ave 238724 max 238724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238724 Ave neighs/atom = 119.36200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.907909089734, Press = 0.414191485679288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8389.5034 -8389.5034 -8474.7665 -8474.7665 329.97699 329.97699 23815.489 23815.489 -242.99394 -242.99394 205000 -8385.3568 -8385.3568 -8473.1541 -8473.1541 339.78474 339.78474 23797.517 23797.517 1448.3424 1448.3424 Loop time of 76.2156 on 1 procs for 1000 steps with 2000 atoms Performance: 1.134 ns/day, 21.171 hours/ns, 13.121 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.07 | 76.07 | 76.07 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025438 | 0.025438 | 0.025438 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.08903 | 0.08903 | 0.08903 | 0.0 | 0.12 Other | | 0.03088 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239410.0 ave 239410 max 239410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239410 Ave neighs/atom = 119.70500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.925193517791, Press = 0.0578774669692027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8385.3568 -8385.3568 -8473.1541 -8473.1541 339.78474 339.78474 23797.517 23797.517 1448.3424 1448.3424 206000 -8386.3064 -8386.3064 -8472.6958 -8472.6958 334.33582 334.33582 23840.62 23840.62 -1581.5285 -1581.5285 Loop time of 78.2755 on 1 procs for 1000 steps with 2000 atoms Performance: 1.104 ns/day, 21.743 hours/ns, 12.775 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.129 | 78.129 | 78.129 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025566 | 0.025566 | 0.025566 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.1097 | 0.1097 | 0.1097 | 0.0 | 0.14 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239694.0 ave 239694 max 239694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239694 Ave neighs/atom = 119.84700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.92762400535, Press = -0.0145601975929573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8386.3064 -8386.3064 -8472.6958 -8472.6958 334.33582 334.33582 23840.62 23840.62 -1581.5285 -1581.5285 207000 -8390.3954 -8390.3954 -8475.8871 -8475.8871 330.86163 330.86163 23812.046 23812.046 -115.20479 -115.20479 Loop time of 79.155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.092 ns/day, 21.988 hours/ns, 12.633 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.01 | 79.01 | 79.01 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025366 | 0.025366 | 0.025366 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.14 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239030.0 ave 239030 max 239030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239030 Ave neighs/atom = 119.51500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.921035062301, Press = 0.46523490395219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8390.3954 -8390.3954 -8475.8871 -8475.8871 330.86163 330.86163 23812.046 23812.046 -115.20479 -115.20479 208000 -8386.1407 -8386.1407 -8473.2156 -8473.2156 336.98872 336.98872 23777.211 23777.211 2912.0545 2912.0545 Loop time of 76.6554 on 1 procs for 1000 steps with 2000 atoms Performance: 1.127 ns/day, 21.293 hours/ns, 13.045 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.53 | 76.53 | 76.53 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025338 | 0.025338 | 0.025338 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.088891 | 0.088891 | 0.088891 | 0.0 | 0.12 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239314.0 ave 239314 max 239314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239314 Ave neighs/atom = 119.65700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.910653921522, Press = -0.0104136556817943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8386.1407 -8386.1407 -8473.2156 -8473.2156 336.98872 336.98872 23777.211 23777.211 2912.0545 2912.0545 209000 -8389.5395 -8389.5395 -8474.3052 -8474.3052 328.05184 328.05184 23866.17 23866.17 -3586.0482 -3586.0482 Loop time of 77.7201 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.589 hours/ns, 12.867 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.507 | 77.507 | 77.507 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045277 | 0.045277 | 0.045277 | 0.0 | 0.06 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.15706 | 0.15706 | 0.15706 | 0.0 | 0.20 Other | | 0.01069 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240040.0 ave 240040 max 240040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240040 Ave neighs/atom = 120.02000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.911292986818, Press = -0.26782460556121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8389.5395 -8389.5395 -8474.3052 -8474.3052 328.05184 328.05184 23866.17 23866.17 -3586.0482 -3586.0482 210000 -8387.4129 -8387.4129 -8473.3716 -8473.3716 332.66906 332.66906 23820.903 23820.903 -327.02494 -327.02494 Loop time of 76.0513 on 1 procs for 1000 steps with 2000 atoms Performance: 1.136 ns/day, 21.125 hours/ns, 13.149 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.926 | 75.926 | 75.926 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025593 | 0.025593 | 0.025593 | 0.0 | 0.03 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.089006 | 0.089006 | 0.089006 | 0.0 | 0.12 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238606.0 ave 238606 max 238606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238606 Ave neighs/atom = 119.30300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.912704027549, Press = 0.48562870068218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8387.4129 -8387.4129 -8473.3716 -8473.3716 332.66906 332.66906 23820.903 23820.903 -327.02494 -327.02494 211000 -8389.5287 -8389.5287 -8475.5166 -8475.5166 332.78211 332.78211 23796.308 23796.308 1092.2739 1092.2739 Loop time of 76.3693 on 1 procs for 1000 steps with 2000 atoms Performance: 1.131 ns/day, 21.214 hours/ns, 13.094 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.245 | 76.245 | 76.245 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025306 | 0.025306 | 0.025306 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.088628 | 0.088628 | 0.088628 | 0.0 | 0.12 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239190.0 ave 239190 max 239190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239190 Ave neighs/atom = 119.59500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.91714890956, Press = 0.169464394739475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8389.5287 -8389.5287 -8475.5166 -8475.5166 332.78211 332.78211 23796.308 23796.308 1092.2739 1092.2739 212000 -8385.7482 -8385.7482 -8473.4983 -8473.4983 339.60202 339.60202 23824.245 23824.245 -525.59667 -525.59667 Loop time of 76.354 on 1 procs for 1000 steps with 2000 atoms Performance: 1.132 ns/day, 21.209 hours/ns, 13.097 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.208 | 76.208 | 76.208 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025461 | 0.025461 | 0.025461 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10963 | 0.10963 | 0.10963 | 0.0 | 0.14 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239630.0 ave 239630 max 239630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239630 Ave neighs/atom = 119.81500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.91311539494, Press = -0.0472646207349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8385.7482 -8385.7482 -8473.4983 -8473.4983 339.60202 339.60202 23824.245 23824.245 -525.59667 -525.59667 213000 -8389.4241 -8389.4241 -8474.882 -8474.882 330.73101 330.73101 23830.45 23830.45 -1149.0679 -1149.0679 Loop time of 76.6752 on 1 procs for 1000 steps with 2000 atoms Performance: 1.127 ns/day, 21.299 hours/ns, 13.042 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.549 | 76.549 | 76.549 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02541 | 0.02541 | 0.02541 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089392 | 0.089392 | 0.089392 | 0.0 | 0.12 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239470.0 ave 239470 max 239470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239470 Ave neighs/atom = 119.73500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.90152720096, Press = 0.236532011239955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8389.4241 -8389.4241 -8474.882 -8474.882 330.73101 330.73101 23830.45 23830.45 -1149.0679 -1149.0679 214000 -8385.7905 -8385.7905 -8471.9238 -8471.9238 333.34455 333.34455 23777.785 23777.785 3017.3394 3017.3394 Loop time of 72.346 on 1 procs for 1000 steps with 2000 atoms Performance: 1.194 ns/day, 20.096 hours/ns, 13.822 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.206 | 72.206 | 72.206 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025433 | 0.025433 | 0.025433 | 0.0 | 0.04 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.10355 | 0.10355 | 0.10355 | 0.0 | 0.14 Other | | 0.01126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239022.0 ave 239022 max 239022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239022 Ave neighs/atom = 119.51100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.889947197738, Press = 0.288062261255941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8385.7905 -8385.7905 -8471.9238 -8471.9238 333.34455 333.34455 23777.785 23777.785 3017.3394 3017.3394 215000 -8386.3593 -8386.3593 -8473.2458 -8473.2458 336.25983 336.25983 23828.302 23828.302 -762.88899 -762.88899 Loop time of 69.2458 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.235 hours/ns, 14.441 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.122 | 69.122 | 69.122 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025221 | 0.025221 | 0.025221 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.088031 | 0.088031 | 0.088031 | 0.0 | 0.13 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240106.0 ave 240106 max 240106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240106 Ave neighs/atom = 120.05300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.89558329727, Press = -0.303688690476271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8386.3593 -8386.3593 -8473.2458 -8473.2458 336.25983 336.25983 23828.302 23828.302 -762.88899 -762.88899 216000 -8388.1579 -8388.1579 -8473.2753 -8473.2753 329.41298 329.41298 23850.21 23850.21 -2291.7736 -2291.7736 Loop time of 73.8204 on 1 procs for 1000 steps with 2000 atoms Performance: 1.170 ns/day, 20.506 hours/ns, 13.546 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.675 | 73.675 | 73.675 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025297 | 0.025297 | 0.025297 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.10914 | 0.10914 | 0.10914 | 0.0 | 0.15 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239094.0 ave 239094 max 239094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239094 Ave neighs/atom = 119.54700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.897268253222, Press = 0.290630080170815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8388.1579 -8388.1579 -8473.2753 -8473.2753 329.41298 329.41298 23850.21 23850.21 -2291.7736 -2291.7736 217000 -8385.2999 -8385.2999 -8472.7566 -8472.7566 338.46659 338.46659 23793.746 23793.746 1753.5848 1753.5848 Loop time of 75.362 on 1 procs for 1000 steps with 2000 atoms Performance: 1.146 ns/day, 20.934 hours/ns, 13.269 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.237 | 75.237 | 75.237 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025509 | 0.025509 | 0.025509 | 0.0 | 0.03 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.088198 | 0.088198 | 0.088198 | 0.0 | 0.12 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238742.0 ave 238742 max 238742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238742 Ave neighs/atom = 119.37100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.89637189714, Press = 0.280558795612929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8385.2999 -8385.2999 -8472.7566 -8472.7566 338.46659 338.46659 23793.746 23793.746 1753.5848 1753.5848 218000 -8389.1656 -8389.1656 -8476.0261 -8476.0261 336.15893 336.15893 23808.873 23808.873 199.95169 199.95169 Loop time of 75.5712 on 1 procs for 1000 steps with 2000 atoms Performance: 1.143 ns/day, 20.992 hours/ns, 13.233 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.442 | 75.442 | 75.442 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025487 | 0.025487 | 0.025487 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.089259 | 0.089259 | 0.089259 | 0.0 | 0.12 Other | | 0.01395 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239582.0 ave 239582 max 239582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239582 Ave neighs/atom = 119.79100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.897826236181, Press = 0.00816151466125116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8389.1656 -8389.1656 -8476.0261 -8476.0261 336.15893 336.15893 23808.873 23808.873 199.95169 199.95169 219000 -8391.0029 -8391.0029 -8475.4104 -8475.4104 326.66551 326.66551 23817.156 23817.156 -429.79541 -429.79541 Loop time of 75.4616 on 1 procs for 1000 steps with 2000 atoms Performance: 1.145 ns/day, 20.962 hours/ns, 13.252 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.335 | 75.335 | 75.335 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026703 | 0.026703 | 0.026703 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.089193 | 0.089193 | 0.089193 | 0.0 | 0.12 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239384.0 ave 239384 max 239384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239384 Ave neighs/atom = 119.69200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.89905092147, Press = 0.166823426196959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8391.0029 -8391.0029 -8475.4104 -8475.4104 326.66551 326.66551 23817.156 23817.156 -429.79541 -429.79541 220000 -8387.3117 -8387.3117 -8474.0608 -8474.0608 335.72818 335.72818 23815.909 23815.909 1.5727939 1.5727939 Loop time of 69.7638 on 1 procs for 1000 steps with 2000 atoms Performance: 1.238 ns/day, 19.379 hours/ns, 14.334 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.598 | 69.598 | 69.598 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046571 | 0.046571 | 0.046571 | 0.0 | 0.07 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088745 | 0.088745 | 0.088745 | 0.0 | 0.13 Other | | 0.03081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239300.0 ave 239300 max 239300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239300 Ave neighs/atom = 119.65000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.894661650761, Press = 0.119645987537432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8387.3117 -8387.3117 -8474.0608 -8474.0608 335.72818 335.72818 23815.909 23815.909 1.5727939 1.5727939 221000 -8389.9376 -8389.9376 -8472.8393 -8472.8393 320.838 320.838 23812.149 23812.149 322.94224 322.94224 Loop time of 67.4364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.281 ns/day, 18.732 hours/ns, 14.829 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.312 | 67.312 | 67.312 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025183 | 0.025183 | 0.025183 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.088297 | 0.088297 | 0.088297 | 0.0 | 0.13 Other | | 0.01068 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239488.0 ave 239488 max 239488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239488 Ave neighs/atom = 119.74400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.881223829012, Press = 0.067074087607395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8389.9376 -8389.9376 -8472.8393 -8472.8393 320.838 320.838 23812.149 23812.149 322.94224 322.94224 222000 -8387.0786 -8387.0786 -8473.3992 -8473.3992 334.0695 334.0695 23825.813 23825.813 -675.46444 -675.46444 Loop time of 72.3279 on 1 procs for 1000 steps with 2000 atoms Performance: 1.195 ns/day, 20.091 hours/ns, 13.826 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.203 | 72.203 | 72.203 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02549 | 0.02549 | 0.02549 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.089149 | 0.089149 | 0.089149 | 0.0 | 0.12 Other | | 0.01067 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239486.0 ave 239486 max 239486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239486 Ave neighs/atom = 119.74300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.878137210004, Press = 0.109259605868611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8387.0786 -8387.0786 -8473.3992 -8473.3992 334.0695 334.0695 23825.813 23825.813 -675.46444 -675.46444 223000 -8391.5261 -8391.5261 -8474.9859 -8474.9859 322.99814 322.99814 23800.717 23800.717 652.552 652.552 Loop time of 71.0215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.728 hours/ns, 14.080 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.876 | 70.876 | 70.876 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025444 | 0.025444 | 0.025444 | 0.0 | 0.04 Output | 7.07e-05 | 7.07e-05 | 7.07e-05 | 0.0 | 0.00 Modify | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.15 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239354.0 ave 239354 max 239354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239354 Ave neighs/atom = 119.67700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.863544094867, Press = 0.232390603258962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8391.5261 -8391.5261 -8474.9859 -8474.9859 322.99814 322.99814 23800.717 23800.717 652.552 652.552 224000 -8388.495 -8388.495 -8472.4612 -8472.4612 324.95792 324.95792 23795.588 23795.588 1403.4221 1403.4221 Loop time of 71.0391 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.733 hours/ns, 14.077 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.893 | 70.893 | 70.893 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025813 | 0.025813 | 0.025813 | 0.0 | 0.04 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.15 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239472.0 ave 239472 max 239472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239472 Ave neighs/atom = 119.73600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.869624307311, Press = -0.111416118821011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8388.495 -8388.495 -8472.4612 -8472.4612 324.95792 324.95792 23795.588 23795.588 1403.4221 1403.4221 225000 -8382.8304 -8382.8304 -8470.6974 -8470.6974 340.05464 340.05464 23867.013 23867.013 -3015.2945 -3015.2945 Loop time of 70.0561 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.460 hours/ns, 14.274 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.881 | 69.881 | 69.881 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025577 | 0.025577 | 0.025577 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.13891 | 0.13891 | 0.13891 | 0.0 | 0.20 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239796.0 ave 239796 max 239796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239796 Ave neighs/atom = 119.89800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.880454308792, Press = 0.0544781094581991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8382.8304 -8382.8304 -8470.6974 -8470.6974 340.05464 340.05464 23867.013 23867.013 -3015.2945 -3015.2945 226000 -8389.4211 -8389.4211 -8476.6541 -8476.6541 337.60067 337.60067 23794.962 23794.962 1155.4885 1155.4885 Loop time of 69.1814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.217 hours/ns, 14.455 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.056 | 69.056 | 69.056 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026908 | 0.026908 | 0.026908 | 0.0 | 0.04 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.088315 | 0.088315 | 0.088315 | 0.0 | 0.13 Other | | 0.01059 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238758.0 ave 238758 max 238758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238758 Ave neighs/atom = 119.37900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.889099742926, Press = 0.49057294133854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8389.4211 -8389.4211 -8476.6541 -8476.6541 337.60067 337.60067 23794.962 23794.962 1155.4885 1155.4885 227000 -8384.7275 -8384.7275 -8471.9188 -8471.9188 337.43969 337.43969 23797.028 23797.028 1739.1646 1739.1646 Loop time of 70.9635 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.712 hours/ns, 14.092 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.838 | 70.838 | 70.838 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025384 | 0.025384 | 0.025384 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.089123 | 0.089123 | 0.089123 | 0.0 | 0.13 Other | | 0.01075 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239588.0 ave 239588 max 239588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239588 Ave neighs/atom = 119.79400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.900266434696, Press = -0.198267144208491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8384.7275 -8384.7275 -8471.9188 -8471.9188 337.43969 337.43969 23797.028 23797.028 1739.1646 1739.1646 228000 -8387.8189 -8387.8189 -8473.1358 -8473.1358 330.18507 330.18507 23840.582 23840.582 -1623.5873 -1623.5873 Loop time of 70.5853 on 1 procs for 1000 steps with 2000 atoms Performance: 1.224 ns/day, 19.607 hours/ns, 14.167 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.439 | 70.439 | 70.439 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 0.04 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.16 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239572.0 ave 239572 max 239572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239572 Ave neighs/atom = 119.78600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.898897785387, Press = 0.0865910685866903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8387.8189 -8387.8189 -8473.1358 -8473.1358 330.18507 330.18507 23840.582 23840.582 -1623.5873 -1623.5873 229000 -8386.3612 -8386.3612 -8475.4177 -8475.4177 344.65774 344.65774 23813.132 23813.132 66.944019 66.944019 Loop time of 69.8453 on 1 procs for 1000 steps with 2000 atoms Performance: 1.237 ns/day, 19.401 hours/ns, 14.317 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.701 | 69.701 | 69.701 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025263 | 0.025263 | 0.025263 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.1085 | 0.1085 | 0.1085 | 0.0 | 0.16 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239068.0 ave 239068 max 239068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239068 Ave neighs/atom = 119.53400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.894808725725, Press = 0.218344896443675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8386.3612 -8386.3612 -8475.4177 -8475.4177 344.65774 344.65774 23813.132 23813.132 66.944019 66.944019 230000 -8390.6801 -8390.6801 -8475.2091 -8475.2091 327.1359 327.1359 23802.08 23802.08 645.20629 645.20629 Loop time of 70.6359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.223 ns/day, 19.621 hours/ns, 14.157 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.498 | 70.498 | 70.498 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025583 | 0.025583 | 0.025583 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088802 | 0.088802 | 0.088802 | 0.0 | 0.13 Other | | 0.02393 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239466.0 ave 239466 max 239466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239466 Ave neighs/atom = 119.73300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.885268884706, Press = 0.0123934705384261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8390.6801 -8390.6801 -8475.2091 -8475.2091 327.1359 327.1359 23802.08 23802.08 645.20629 645.20629 231000 -8384.0907 -8384.0907 -8471.9515 -8471.9515 340.03025 340.03025 23835.632 23835.632 -1076.4047 -1076.4047 Loop time of 64.7801 on 1 procs for 1000 steps with 2000 atoms Performance: 1.334 ns/day, 17.994 hours/ns, 15.437 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.657 | 64.657 | 64.657 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025121 | 0.025121 | 0.025121 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.087826 | 0.087826 | 0.087826 | 0.0 | 0.14 Other | | 0.01059 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239550.0 ave 239550 max 239550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239550 Ave neighs/atom = 119.77500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.895838999538, Press = 0.0194894702639848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8384.0907 -8384.0907 -8471.9515 -8471.9515 340.03025 340.03025 23835.632 23835.632 -1076.4047 -1076.4047 232000 -8388.7502 -8388.7502 -8472.3407 -8472.3407 323.50379 323.50379 23808.064 23808.064 626.68073 626.68073 Loop time of 65.3924 on 1 procs for 1000 steps with 2000 atoms Performance: 1.321 ns/day, 18.165 hours/ns, 15.292 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.267 | 65.267 | 65.267 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025433 | 0.025433 | 0.025433 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.088953 | 0.088953 | 0.088953 | 0.0 | 0.14 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239098.0 ave 239098 max 239098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239098 Ave neighs/atom = 119.54900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.905151880719, Press = 0.350630755892916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8388.7502 -8388.7502 -8472.3407 -8472.3407 323.50379 323.50379 23808.064 23808.064 626.68073 626.68073 233000 -8390.9957 -8390.9957 -8476.7302 -8476.7302 331.80164 331.80164 23779.067 23779.067 2003.6072 2003.6072 Loop time of 65.4747 on 1 procs for 1000 steps with 2000 atoms Performance: 1.320 ns/day, 18.187 hours/ns, 15.273 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.349 | 65.349 | 65.349 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02539 | 0.02539 | 0.02539 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089417 | 0.089417 | 0.089417 | 0.0 | 0.14 Other | | 0.01075 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239468.0 ave 239468 max 239468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239468 Ave neighs/atom = 119.73400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.91182181302, Press = -0.0521437338552852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8390.9957 -8390.9957 -8476.7302 -8476.7302 331.80164 331.80164 23779.067 23779.067 2003.6072 2003.6072 234000 -8386.5156 -8386.5156 -8472.6156 -8472.6156 333.21609 333.21609 23857.993 23857.993 -2586.8433 -2586.8433 Loop time of 65.628 on 1 procs for 1000 steps with 2000 atoms Performance: 1.317 ns/day, 18.230 hours/ns, 15.237 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.502 | 65.502 | 65.502 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026062 | 0.026062 | 0.026062 | 0.0 | 0.04 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.089012 | 0.089012 | 0.089012 | 0.0 | 0.14 Other | | 0.01065 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240098.0 ave 240098 max 240098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240098 Ave neighs/atom = 120.04900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.912944017213, Press = -0.158764610001681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8386.5156 -8386.5156 -8472.6156 -8472.6156 333.21609 333.21609 23857.993 23857.993 -2586.8433 -2586.8433 235000 -8389.0944 -8389.0944 -8475.2039 -8475.2039 333.25275 333.25275 23816.097 23816.097 -114.58898 -114.58898 Loop time of 65.5773 on 1 procs for 1000 steps with 2000 atoms Performance: 1.318 ns/day, 18.216 hours/ns, 15.249 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.452 | 65.452 | 65.452 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02536 | 0.02536 | 0.02536 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088999 | 0.088999 | 0.088999 | 0.0 | 0.14 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238604.0 ave 238604 max 238604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238604 Ave neighs/atom = 119.30200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.918904547776, Press = 0.466685273988682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8389.0944 -8389.0944 -8475.2039 -8475.2039 333.25275 333.25275 23816.097 23816.097 -114.58898 -114.58898 236000 -8386.6684 -8386.6684 -8473.5681 -8473.5681 336.3106 336.3106 23795.855 23795.855 1545.0558 1545.0558 Loop time of 65.1113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.327 ns/day, 18.086 hours/ns, 15.358 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.986 | 64.986 | 64.986 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 0.04 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.089057 | 0.089057 | 0.089057 | 0.0 | 0.14 Other | | 0.01067 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239228.0 ave 239228 max 239228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239228 Ave neighs/atom = 119.61400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.929903450502, Press = 0.00799519606953119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8386.6684 -8386.6684 -8473.5681 -8473.5681 336.3106 336.3106 23795.855 23795.855 1545.0558 1545.0558 237000 -8388.7551 -8388.7551 -8473.1413 -8473.1413 326.58314 326.58314 23828.995 23828.995 -921.4489 -921.4489 Loop time of 65.336 on 1 procs for 1000 steps with 2000 atoms Performance: 1.322 ns/day, 18.149 hours/ns, 15.306 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.207 | 65.207 | 65.207 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025492 | 0.025492 | 0.025492 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.092329 | 0.092329 | 0.092329 | 0.0 | 0.14 Other | | 0.01067 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239610.0 ave 239610 max 239610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239610 Ave neighs/atom = 119.80500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.93561491978, Press = -0.0253654940315912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8388.7551 -8388.7551 -8473.1413 -8473.1413 326.58314 326.58314 23828.995 23828.995 -921.4489 -921.4489 238000 -8386.991 -8386.991 -8472.3341 -8472.3341 330.28631 330.28631 23819.237 23819.237 -34.950506 -34.950506 Loop time of 64.747 on 1 procs for 1000 steps with 2000 atoms Performance: 1.334 ns/day, 17.985 hours/ns, 15.445 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.623 | 64.623 | 64.623 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025115 | 0.025115 | 0.025115 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088262 | 0.088262 | 0.088262 | 0.0 | 0.14 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239178.0 ave 239178 max 239178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239178 Ave neighs/atom = 119.58900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.930554158017, Press = 0.169807947345623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8386.991 -8386.991 -8472.3341 -8472.3341 330.28631 330.28631 23819.237 23819.237 -34.950506 -34.950506 239000 -8392.3043 -8392.3043 -8476.3604 -8476.3604 325.30569 325.30569 23791.517 23791.517 1161.0071 1161.0071 Loop time of 64.988 on 1 procs for 1000 steps with 2000 atoms Performance: 1.329 ns/day, 18.052 hours/ns, 15.387 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.863 | 64.863 | 64.863 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025163 | 0.025163 | 0.025163 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088729 | 0.088729 | 0.088729 | 0.0 | 0.14 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239300.0 ave 239300 max 239300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239300 Ave neighs/atom = 119.65000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.922313678598, Press = 0.0410856884878035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8392.3043 -8392.3043 -8476.3604 -8476.3604 325.30569 325.30569 23791.517 23791.517 1161.0071 1161.0071 240000 -8385.06 -8385.06 -8472.4121 -8472.4121 338.06174 338.06174 23863.533 23863.533 -3072.0498 -3072.0498 Loop time of 65.4571 on 1 procs for 1000 steps with 2000 atoms Performance: 1.320 ns/day, 18.183 hours/ns, 15.277 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.332 | 65.332 | 65.332 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025511 | 0.025511 | 0.025511 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.089096 | 0.089096 | 0.089096 | 0.0 | 0.14 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239370.0 ave 239370 max 239370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239370 Ave neighs/atom = 119.68500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.918896009119, Press = -0.134345891507719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8385.06 -8385.06 -8472.4121 -8472.4121 338.06174 338.06174 23863.533 23863.533 -3072.0498 -3072.0498 241000 -8388.308 -8388.308 -8474.578 -8474.578 333.87373 333.87373 23807.546 23807.546 624.39863 624.39863 Loop time of 64.9863 on 1 procs for 1000 steps with 2000 atoms Performance: 1.330 ns/day, 18.052 hours/ns, 15.388 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.861 | 64.861 | 64.861 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025445 | 0.025445 | 0.025445 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.088895 | 0.088895 | 0.088895 | 0.0 | 0.14 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238800.0 ave 238800 max 238800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238800 Ave neighs/atom = 119.40000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.915660954602, Press = 0.495186234726261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8388.308 -8388.308 -8474.578 -8474.578 333.87373 333.87373 23807.546 23807.546 624.39863 624.39863 242000 -8386.3604 -8386.3604 -8475.1668 -8475.1668 343.68994 343.68994 23790.809 23790.809 1658.9233 1658.9233 Loop time of 65.264 on 1 procs for 1000 steps with 2000 atoms Performance: 1.324 ns/day, 18.129 hours/ns, 15.322 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.14 | 65.14 | 65.14 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.088456 | 0.088456 | 0.088456 | 0.0 | 0.14 Other | | 0.01072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239582.0 ave 239582 max 239582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239582 Ave neighs/atom = 119.79100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.911031143186, Press = -0.0632253320089003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8386.3604 -8386.3604 -8475.1668 -8475.1668 343.68994 343.68994 23790.809 23790.809 1658.9233 1658.9233 243000 -8387.4656 -8387.4656 -8475.3548 -8475.3548 340.1405 340.1405 23833.211 23833.211 -1406.0719 -1406.0719 Loop time of 64.5646 on 1 procs for 1000 steps with 2000 atoms Performance: 1.338 ns/day, 17.935 hours/ns, 15.488 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.44 | 64.44 | 64.44 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025203 | 0.025203 | 0.025203 | 0.0 | 0.04 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.088413 | 0.088413 | 0.088413 | 0.0 | 0.14 Other | | 0.01063 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239706.0 ave 239706 max 239706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239706 Ave neighs/atom = 119.85300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.91160342734, Press = -0.0248683412322495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8387.4656 -8387.4656 -8475.3548 -8475.3548 340.1405 340.1405 23833.211 23833.211 -1406.0719 -1406.0719 244000 -8387.4028 -8387.4028 -8473.1342 -8473.1342 331.78937 331.78937 23821.763 23821.763 -384.65485 -384.65485 Loop time of 62.7045 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.418 hours/ns, 15.948 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.583 | 62.583 | 62.583 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02487 | 0.02487 | 0.02487 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.08643 | 0.08643 | 0.08643 | 0.0 | 0.14 Other | | 0.01049 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238938.0 ave 238938 max 238938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238938 Ave neighs/atom = 119.46900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.927465510922, Press = 0.160376884857597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8387.4028 -8387.4028 -8473.1342 -8473.1342 331.78937 331.78937 23821.763 23821.763 -384.65485 -384.65485 245000 -8386.2404 -8386.2404 -8472.1101 -8472.1101 332.32458 332.32458 23810.113 23810.113 635.91348 635.91348 Loop time of 62.7054 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.418 hours/ns, 15.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.584 | 62.584 | 62.584 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024551 | 0.024551 | 0.024551 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.086782 | 0.086782 | 0.086782 | 0.0 | 0.14 Other | | 0.01046 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239284.0 ave 239284 max 239284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239284 Ave neighs/atom = 119.64200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.929555285494, Press = 0.0774392243145042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8386.2404 -8386.2404 -8472.1101 -8472.1101 332.32458 332.32458 23810.113 23810.113 635.91348 635.91348 246000 -8393.1497 -8393.1497 -8477.2622 -8477.2622 325.52402 325.52402 23804.936 23804.936 172.42445 172.42445 Loop time of 62.4785 on 1 procs for 1000 steps with 2000 atoms Performance: 1.383 ns/day, 17.355 hours/ns, 16.006 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.358 | 62.358 | 62.358 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024577 | 0.024577 | 0.024577 | 0.0 | 0.04 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.086064 | 0.086064 | 0.086064 | 0.0 | 0.14 Other | | 0.01027 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239628.0 ave 239628 max 239628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239628 Ave neighs/atom = 119.81400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.927348936911, Press = -0.0249089773906485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -8393.1497 -8393.1497 -8477.2622 -8477.2622 325.52402 325.52402 23804.936 23804.936 172.42445 172.42445 247000 -8387.3187 -8387.3187 -8473.6547 -8473.6547 334.12911 334.12911 23836.179 23836.179 -1479.7934 -1479.7934 Loop time of 62.8766 on 1 procs for 1000 steps with 2000 atoms Performance: 1.374 ns/day, 17.466 hours/ns, 15.904 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.755 | 62.755 | 62.755 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02492 | 0.02492 | 0.02492 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.086512 | 0.086512 | 0.086512 | 0.0 | 0.14 Other | | 0.01049 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239392.0 ave 239392 max 239392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239392 Ave neighs/atom = 119.69600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.919613887588, Press = 0.0924957355621284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -8387.3187 -8387.3187 -8473.6547 -8473.6547 334.12911 334.12911 23836.179 23836.179 -1479.7934 -1479.7934 248000 -8392.5631 -8392.5631 -8476.1422 -8476.1422 323.45962 323.45962 23776.109 23776.109 2152.0895 2152.0895 Loop time of 62.183 on 1 procs for 1000 steps with 2000 atoms Performance: 1.389 ns/day, 17.273 hours/ns, 16.082 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.062 | 62.062 | 62.062 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024636 | 0.024636 | 0.024636 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.085877 | 0.085877 | 0.085877 | 0.0 | 0.14 Other | | 0.01041 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239150.0 ave 239150 max 239150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239150 Ave neighs/atom = 119.57500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.908568289135, Press = 0.274733671086793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -8392.5631 -8392.5631 -8476.1422 -8476.1422 323.45962 323.45962 23776.109 23776.109 2152.0895 2152.0895 249000 -8389.6378 -8389.6378 -8474.945 -8474.945 330.14795 330.14795 23803.772 23803.772 588.1312 588.1312 Loop time of 71.132 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.759 hours/ns, 14.058 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.009 | 71.009 | 71.009 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02522 | 0.02522 | 0.02522 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.086964 | 0.086964 | 0.086964 | 0.0 | 0.12 Other | | 0.01041 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240056.0 ave 240056 max 240056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240056 Ave neighs/atom = 120.02800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.908282340449, Press = -0.377674909818317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -8389.6378 -8389.6378 -8474.945 -8474.945 330.14795 330.14795 23803.772 23803.772 588.1312 588.1312 250000 -8381.4522 -8381.4522 -8469.5612 -8469.5612 340.99086 340.99086 23863.35 23863.35 -2643.9988 -2643.9988 Loop time of 83.9933 on 1 procs for 1000 steps with 2000 atoms Performance: 1.029 ns/day, 23.331 hours/ns, 11.906 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.851 | 83.851 | 83.851 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0261 | 0.0261 | 0.0261 | 0.0 | 0.03 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.1039 | 0.1039 | 0.1039 | 0.0 | 0.12 Other | | 0.01206 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239580.0 ave 239580 max 239580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239580 Ave neighs/atom = 119.79000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.915544810061, Press = 0.118228844470937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -8381.4522 -8381.4522 -8469.5612 -8469.5612 340.99086 340.99086 23863.35 23863.35 -2643.9988 -2643.9988 251000 -8388.1008 -8388.1008 -8473.0633 -8473.0633 328.81386 328.81386 23803.183 23803.183 896.19842 896.19842 Loop time of 82.7424 on 1 procs for 1000 steps with 2000 atoms Performance: 1.044 ns/day, 22.984 hours/ns, 12.086 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.598 | 82.598 | 82.598 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025497 | 0.025497 | 0.025497 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10865 | 0.10865 | 0.10865 | 0.0 | 0.13 Other | | 0.01064 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238914.0 ave 238914 max 238914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238914 Ave neighs/atom = 119.45700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.926903478805, Press = 0.147000017239549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -8388.1008 -8388.1008 -8473.0633 -8473.0633 328.81386 328.81386 23803.183 23803.183 896.19842 896.19842 252000 -8385.8818 -8385.8818 -8473.9492 -8473.9492 340.82977 340.82977 23809.495 23809.495 434.74139 434.74139 Loop time of 84.282 on 1 procs for 1000 steps with 2000 atoms Performance: 1.025 ns/day, 23.412 hours/ns, 11.865 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.157 | 84.157 | 84.157 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.088965 | 0.088965 | 0.088965 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239574.0 ave 239574 max 239574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239574 Ave neighs/atom = 119.78700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.92668588419, Press = -0.068769999130638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -8385.8818 -8385.8818 -8473.9492 -8473.9492 340.82977 340.82977 23809.495 23809.495 434.74139 434.74139 253000 -8389.2409 -8389.2409 -8473.6471 -8473.6471 326.66097 326.66097 23833.218 23833.218 -1214.4765 -1214.4765 Loop time of 86.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 0.999 ns/day, 24.029 hours/ns, 11.560 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.278 | 86.278 | 86.278 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045629 | 0.045629 | 0.045629 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.16893 | 0.16893 | 0.16893 | 0.0 | 0.20 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239664.0 ave 239664 max 239664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239664 Ave neighs/atom = 119.83200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.918493923009, Press = 0.00624228516202576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -8389.2409 -8389.2409 -8473.6471 -8473.6471 326.66097 326.66097 23833.218 23833.218 -1214.4765 -1214.4765 254000 -8388.3135 -8388.3135 -8473.4332 -8473.4332 329.42236 329.42236 23797.145 23797.145 1203.9388 1203.9388 Loop time of 81.437 on 1 procs for 1000 steps with 2000 atoms Performance: 1.061 ns/day, 22.621 hours/ns, 12.279 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.292 | 81.292 | 81.292 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045759 | 0.045759 | 0.045759 | 0.0 | 0.06 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.088044 | 0.088044 | 0.088044 | 0.0 | 0.11 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239134.0 ave 239134 max 239134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239134 Ave neighs/atom = 119.56700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.913787950004, Press = 0.204579959496469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -8388.3135 -8388.3135 -8473.4332 -8473.4332 329.42236 329.42236 23797.145 23797.145 1203.9388 1203.9388 255000 -8384.827 -8384.827 -8472.3173 -8472.3173 338.59636 338.59636 23795.059 23795.059 1772.9719 1772.9719 Loop time of 85.3166 on 1 procs for 1000 steps with 2000 atoms Performance: 1.013 ns/day, 23.699 hours/ns, 11.721 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.169 | 85.169 | 85.169 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025873 | 0.025873 | 0.025873 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11022 | 0.11022 | 0.11022 | 0.0 | 0.13 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239858.0 ave 239858 max 239858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239858 Ave neighs/atom = 119.92900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.909498919479, Press = -0.25840426033476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -8384.827 -8384.827 -8472.3173 -8472.3173 338.59636 338.59636 23795.059 23795.059 1772.9719 1772.9719 256000 -8390.3719 -8390.3719 -8474.2841 -8474.2841 324.74899 324.74899 23861.136 23861.136 -3351.8123 -3351.8123 Loop time of 81.0724 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.520 hours/ns, 12.335 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.925 | 80.925 | 80.925 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046192 | 0.046192 | 0.046192 | 0.0 | 0.06 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090568 | 0.090568 | 0.090568 | 0.0 | 0.11 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239726.0 ave 239726 max 239726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239726 Ave neighs/atom = 119.86300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.913733045212, Press = -0.0573967137826225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -8390.3719 -8390.3719 -8474.2841 -8474.2841 324.74899 324.74899 23861.136 23861.136 -3351.8123 -3351.8123 257000 -8387.5134 -8387.5134 -8473.6749 -8473.6749 333.45391 333.45391 23810.289 23810.289 358.16196 358.16196 Loop time of 76.2468 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.180 hours/ns, 13.115 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.1 | 76.1 | 76.1 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025899 | 0.025899 | 0.025899 | 0.0 | 0.03 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.10981 | 0.10981 | 0.10981 | 0.0 | 0.14 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238622.0 ave 238622 max 238622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238622 Ave neighs/atom = 119.31100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.918915881022, Press = 0.272715581735734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -8387.5134 -8387.5134 -8473.6749 -8473.6749 333.45391 333.45391 23810.289 23810.289 358.16196 358.16196 258000 -8387.594 -8387.594 -8476.0295 -8476.0295 342.25433 342.25433 23790.582 23790.582 1533.2856 1533.2856 Loop time of 78.1329 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.704 hours/ns, 12.799 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.936 | 77.936 | 77.936 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026388 | 0.026388 | 0.026388 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.15958 | 0.15958 | 0.15958 | 0.0 | 0.20 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239606.0 ave 239606 max 239606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239606 Ave neighs/atom = 119.80300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.917298239288, Press = -0.0951865152682403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -8387.594 -8387.594 -8476.0295 -8476.0295 342.25433 342.25433 23790.582 23790.582 1533.2856 1533.2856 259000 -8387.7969 -8387.7969 -8473.4773 -8473.4773 331.59173 331.59173 23833.977 23833.977 -1231.7889 -1231.7889 Loop time of 74.1999 on 1 procs for 1000 steps with 2000 atoms Performance: 1.164 ns/day, 20.611 hours/ns, 13.477 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.999 | 73.999 | 73.999 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040899 | 0.040899 | 0.040899 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.10895 | 0.10895 | 0.10895 | 0.0 | 0.15 Other | | 0.05078 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239796.0 ave 239796 max 239796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239796 Ave neighs/atom = 119.89800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.918988487573, Press = -0.0872193793958434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -8387.7969 -8387.7969 -8473.4773 -8473.4773 331.59173 331.59173 23833.977 23833.977 -1231.7889 -1231.7889 260000 -8389.5138 -8389.5138 -8475.468 -8475.468 332.65161 332.65161 23812.301 23812.301 -42.395164 -42.395164 Loop time of 73.504 on 1 procs for 1000 steps with 2000 atoms Performance: 1.175 ns/day, 20.418 hours/ns, 13.605 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.37 | 73.37 | 73.37 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026163 | 0.026163 | 0.026163 | 0.0 | 0.04 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.096947 | 0.096947 | 0.096947 | 0.0 | 0.13 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239202.0 ave 239202 max 239202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239202 Ave neighs/atom = 119.60100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.919866448539, Press = 0.0917027281999223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -8389.5138 -8389.5138 -8475.468 -8475.468 332.65161 332.65161 23812.301 23812.301 -42.395164 -42.395164 261000 -8384.2781 -8384.2781 -8471.4998 -8471.4998 337.55679 337.55679 23813.936 23813.936 472.12038 472.12038 Loop time of 74.6075 on 1 procs for 1000 steps with 2000 atoms Performance: 1.158 ns/day, 20.724 hours/ns, 13.403 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.461 | 74.461 | 74.461 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025895 | 0.025895 | 0.025895 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.089867 | 0.089867 | 0.089867 | 0.0 | 0.12 Other | | 0.03097 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239294.0 ave 239294 max 239294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239294 Ave neighs/atom = 119.64700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.932033414929, Press = -0.0173614975193379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -8384.2781 -8384.2781 -8471.4998 -8471.4998 337.55679 337.55679 23813.936 23813.936 472.12038 472.12038 262000 -8388.6634 -8388.6634 -8474.4037 -8474.4037 331.82372 331.82372 23821.931 23821.931 -564.37576 -564.37576 Loop time of 80.357 on 1 procs for 1000 steps with 2000 atoms Performance: 1.075 ns/day, 22.321 hours/ns, 12.444 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.202 | 80.202 | 80.202 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046791 | 0.046791 | 0.046791 | 0.0 | 0.06 Output | 7.14e-05 | 7.14e-05 | 7.14e-05 | 0.0 | 0.00 Modify | 0.094139 | 0.094139 | 0.094139 | 0.0 | 0.12 Other | | 0.01443 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239478.0 ave 239478 max 239478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239478 Ave neighs/atom = 119.73900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.943764040352, Press = -0.00962902397083201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -8388.6634 -8388.6634 -8474.4037 -8474.4037 331.82372 331.82372 23821.931 23821.931 -564.37576 -564.37576 263000 -8384.3302 -8384.3302 -8473.0649 -8473.0649 343.4126 343.4126 23812.668 23812.668 483.6196 483.6196 Loop time of 75.5591 on 1 procs for 1000 steps with 2000 atoms Performance: 1.143 ns/day, 20.989 hours/ns, 13.235 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.39 | 75.39 | 75.39 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026752 | 0.026752 | 0.026752 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.13145 | 0.13145 | 0.13145 | 0.0 | 0.17 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239162.0 ave 239162 max 239162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239162 Ave neighs/atom = 119.58100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.947722615895, Press = 0.173293298438932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -8384.3302 -8384.3302 -8473.0649 -8473.0649 343.4126 343.4126 23812.668 23812.668 483.6196 483.6196 264000 -8389.4383 -8389.4383 -8475.5212 -8475.5212 333.14996 333.14996 23788.66 23788.66 1580.9334 1580.9334 Loop time of 74.6142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.158 ns/day, 20.726 hours/ns, 13.402 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.484 | 74.484 | 74.484 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.094071 | 0.094071 | 0.094071 | 0.0 | 0.13 Other | | 0.0107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239280.0 ave 239280 max 239280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239280 Ave neighs/atom = 119.64000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 23815.3222494553 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0