# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.153576523065567*${_u_distance} variable latticeconst_converted equal 3.153576523065567*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15357652306557 Lattice spacing in x,y,z = 3.15358 3.15358 3.15358 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5358 31.5358 31.5358) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000459909 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 kim_interactions W #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_004 pair_coeff * * W #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31362.4600759414 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31362.4600759414/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31362.4600759414/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31362.4600759414/(1*1*${_u_distance}) variable V0_metal equal 31362.4600759414/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31362.4600759414*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31362.4600759414 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 12.0478 ghost atom cutoff = 12.0478 binsize = 6.0239, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.0478 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17561.534 -17561.534 -17647.617 -17647.617 333.15 333.15 31362.46 31362.46 2931.8044 2931.8044 1000 -17474.127 -17474.127 -17562.873 -17562.873 343.45759 343.45759 31475.554 31475.554 2252.2471 2252.2471 Loop time of 35.2636 on 1 procs for 1000 steps with 2000 atoms Performance: 2.450 ns/day, 9.795 hours/ns, 28.358 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 | 34.991 | 34.991 | 34.991 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07016 | 0.07016 | 0.07016 | 0.0 | 0.20 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.16883 | 0.16883 | 0.16883 | 0.0 | 0.48 Other | | 0.03348 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916000 ave 916000 max 916000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916000 Ave neighs/atom = 458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17474.127 -17474.127 -17562.873 -17562.873 343.45759 343.45759 31475.554 31475.554 2252.2471 2252.2471 2000 -17475.362 -17475.362 -17561.255 -17561.255 332.41576 332.41576 31504.322 31504.322 -769.31088 -769.31088 Loop time of 38.4898 on 1 procs for 1000 steps with 2000 atoms Performance: 2.245 ns/day, 10.692 hours/ns, 25.981 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.195 | 38.195 | 38.195 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12072 | 0.12072 | 0.12072 | 0.0 | 0.31 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.1562 | 0.1562 | 0.1562 | 0.0 | 0.41 Other | | 0.01821 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 947100 ave 947100 max 947100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 947100 Ave neighs/atom = 473.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17475.362 -17475.362 -17561.255 -17561.255 332.41576 332.41576 31504.322 31504.322 -769.31088 -769.31088 3000 -17477.61 -17477.61 -17563.265 -17563.265 331.49221 331.49221 31514.138 31514.138 -1989.6603 -1989.6603 Loop time of 35.6802 on 1 procs for 1000 steps with 2000 atoms Performance: 2.422 ns/day, 9.911 hours/ns, 28.027 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.372 | 35.372 | 35.372 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13199 | 0.13199 | 0.13199 | 0.0 | 0.37 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.15854 | 0.15854 | 0.15854 | 0.0 | 0.44 Other | | 0.01785 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941310 ave 941310 max 941310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941310 Ave neighs/atom = 470.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17477.61 -17477.61 -17563.265 -17563.265 331.49221 331.49221 31514.138 31514.138 -1989.6603 -1989.6603 4000 -17472.36 -17472.36 -17559.886 -17559.886 338.73441 338.73441 31485.273 31485.273 1422.5966 1422.5966 Loop time of 36.3976 on 1 procs for 1000 steps with 2000 atoms Performance: 2.374 ns/day, 10.110 hours/ns, 27.474 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.165 | 36.165 | 36.165 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083585 | 0.083585 | 0.083585 | 0.0 | 0.23 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.13037 | 0.13037 | 0.13037 | 0.0 | 0.36 Other | | 0.01808 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942416 ave 942416 max 942416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942416 Ave neighs/atom = 471.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17472.36 -17472.36 -17559.886 -17559.886 338.73441 338.73441 31485.273 31485.273 1422.5966 1422.5966 5000 -17477.304 -17477.304 -17562.648 -17562.648 330.29218 330.29218 31487.438 31487.438 848.53691 848.53691 Loop time of 35.6754 on 1 procs for 1000 steps with 2000 atoms Performance: 2.422 ns/day, 9.910 hours/ns, 28.031 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.38 | 35.38 | 35.38 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096869 | 0.096869 | 0.096869 | 0.0 | 0.27 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.17992 | 0.17992 | 0.17992 | 0.0 | 0.50 Other | | 0.01816 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942920 ave 942920 max 942920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942920 Ave neighs/atom = 471.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 327.465275412422, Press = 100.818557601709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17477.304 -17477.304 -17562.648 -17562.648 330.29218 330.29218 31487.438 31487.438 848.53691 848.53691 6000 -17475.239 -17475.239 -17558.859 -17558.859 323.61759 323.61759 31562.435 31562.435 -6574.3884 -6574.3884 Loop time of 36.5928 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.165 hours/ns, 27.328 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.326 | 36.326 | 36.326 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083363 | 0.083363 | 0.083363 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15166 | 0.15166 | 0.15166 | 0.0 | 0.41 Other | | 0.03127 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944092 ave 944092 max 944092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944092 Ave neighs/atom = 472.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847608761645, Press = -43.4452326470035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17475.239 -17475.239 -17558.859 -17558.859 323.61759 323.61759 31562.435 31562.435 -6574.3884 -6574.3884 7000 -17473.907 -17473.907 -17558.744 -17558.744 328.3288 328.3288 31495.004 31495.004 529.0245 529.0245 Loop time of 44.8761 on 1 procs for 1000 steps with 2000 atoms Performance: 1.925 ns/day, 12.466 hours/ns, 22.284 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.592 | 44.592 | 44.592 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083677 | 0.083677 | 0.083677 | 0.0 | 0.19 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18253 | 0.18253 | 0.18253 | 0.0 | 0.41 Other | | 0.0179 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940822 ave 940822 max 940822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940822 Ave neighs/atom = 470.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.619970998323, Press = -45.3105033121905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17473.907 -17473.907 -17558.744 -17558.744 328.3288 328.3288 31495.004 31495.004 529.0245 529.0245 8000 -17479.748 -17479.748 -17562.428 -17562.428 319.9813 319.9813 31472.74 31472.74 2264.4935 2264.4935 Loop time of 37.8525 on 1 procs for 1000 steps with 2000 atoms Performance: 2.283 ns/day, 10.515 hours/ns, 26.418 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.571 | 37.571 | 37.571 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093045 | 0.093045 | 0.093045 | 0.0 | 0.25 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1707 | 0.1707 | 0.1707 | 0.0 | 0.45 Other | | 0.01805 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943694 ave 943694 max 943694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943694 Ave neighs/atom = 471.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.035476692099, Press = -2.35145449392307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17479.748 -17479.748 -17562.428 -17562.428 319.9813 319.9813 31472.74 31472.74 2264.4935 2264.4935 9000 -17474.727 -17474.727 -17561.402 -17561.402 335.43833 335.43833 31514.584 31514.584 -1759.5641 -1759.5641 Loop time of 36.6463 on 1 procs for 1000 steps with 2000 atoms Performance: 2.358 ns/day, 10.180 hours/ns, 27.288 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.392 | 36.392 | 36.392 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082529 | 0.082529 | 0.082529 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15398 | 0.15398 | 0.15398 | 0.0 | 0.42 Other | | 0.01775 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943360 ave 943360 max 943360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943360 Ave neighs/atom = 471.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.323168159753, Press = -2.68209711727552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17474.727 -17474.727 -17561.402 -17561.402 335.43833 335.43833 31514.584 31514.584 -1759.5641 -1759.5641 10000 -17475.799 -17475.799 -17559.876 -17559.876 325.38639 325.38639 31522.625 31522.625 -2655.1443 -2655.1443 Loop time of 41.2187 on 1 procs for 1000 steps with 2000 atoms Performance: 2.096 ns/day, 11.450 hours/ns, 24.261 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.885 | 40.885 | 40.885 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10995 | 0.10995 | 0.10995 | 0.0 | 0.27 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.19136 | 0.19136 | 0.19136 | 0.0 | 0.46 Other | | 0.03216 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942672 ave 942672 max 942672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942672 Ave neighs/atom = 471.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.342265487711, Press = -14.5792046916027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17475.799 -17475.799 -17559.876 -17559.876 325.38639 325.38639 31522.625 31522.625 -2655.1443 -2655.1443 11000 -17471.216 -17471.216 -17558.691 -17558.691 338.53843 338.53843 31484.108 31484.108 1740.6896 1740.6896 Loop time of 38.6322 on 1 procs for 1000 steps with 2000 atoms Performance: 2.236 ns/day, 10.731 hours/ns, 25.885 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.353 | 38.353 | 38.353 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12651 | 0.12651 | 0.12651 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13381 | 0.13381 | 0.13381 | 0.0 | 0.35 Other | | 0.01856 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 938338 ave 938338 max 938338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938338 Ave neighs/atom = 469.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.859009567785, Press = -15.9537931562144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17471.216 -17471.216 -17558.691 -17558.691 338.53843 338.53843 31484.108 31484.108 1740.6896 1740.6896 12000 -17475.953 -17475.953 -17562.118 -17562.118 333.46589 333.46589 31463.015 31463.015 3462.3125 3462.3125 Loop time of 39.8607 on 1 procs for 1000 steps with 2000 atoms Performance: 2.168 ns/day, 11.072 hours/ns, 25.087 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.534 | 39.534 | 39.534 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.145 | 0.145 | 0.145 | 0.0 | 0.36 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.16307 | 0.16307 | 0.16307 | 0.0 | 0.41 Other | | 0.01833 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944482 ave 944482 max 944482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944482 Ave neighs/atom = 472.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.073652064905, Press = -1.60301211854029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17475.953 -17475.953 -17562.118 -17562.118 333.46589 333.46589 31463.015 31463.015 3462.3125 3462.3125 13000 -17475.056 -17475.056 -17560.11 -17560.11 329.17009 329.17009 31510.064 31510.064 -1240.921 -1240.921 Loop time of 45.2642 on 1 procs for 1000 steps with 2000 atoms Performance: 1.909 ns/day, 12.573 hours/ns, 22.093 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.883 | 44.883 | 44.883 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20107 | 0.20107 | 0.20107 | 0.0 | 0.44 Other | | 0.03131 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942544 ave 942544 max 942544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942544 Ave neighs/atom = 471.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.667210665547, Press = 0.130003448377878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17475.056 -17475.056 -17560.11 -17560.11 329.17009 329.17009 31510.064 31510.064 -1240.921 -1240.921 14000 -17476.567 -17476.567 -17559.837 -17559.837 322.26711 322.26711 31513.645 31513.645 -1630.321 -1630.321 Loop time of 35.6588 on 1 procs for 1000 steps with 2000 atoms Performance: 2.423 ns/day, 9.905 hours/ns, 28.044 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.399 | 35.399 | 35.399 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088917 | 0.088917 | 0.088917 | 0.0 | 0.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13968 | 0.13968 | 0.13968 | 0.0 | 0.39 Other | | 0.03138 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942162 ave 942162 max 942162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942162 Ave neighs/atom = 471.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.762129479664, Press = -6.85831309365153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17476.567 -17476.567 -17559.837 -17559.837 322.26711 322.26711 31513.645 31513.645 -1630.321 -1630.321 15000 -17475.152 -17475.152 -17560.724 -17560.724 331.17206 331.17206 31488.689 31488.689 927.17587 927.17587 Loop time of 37.3277 on 1 procs for 1000 steps with 2000 atoms Performance: 2.315 ns/day, 10.369 hours/ns, 26.790 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.037 | 37.037 | 37.037 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09831 | 0.09831 | 0.09831 | 0.0 | 0.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15784 | 0.15784 | 0.15784 | 0.0 | 0.42 Other | | 0.03406 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940144 ave 940144 max 940144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940144 Ave neighs/atom = 470.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.90051538369, Press = -5.17503223802316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17475.152 -17475.152 -17560.724 -17560.724 331.17206 331.17206 31488.689 31488.689 927.17587 927.17587 16000 -17472.958 -17472.958 -17561.171 -17561.171 341.39461 341.39461 31502.901 31502.901 -583.77591 -583.77591 Loop time of 40.7026 on 1 procs for 1000 steps with 2000 atoms Performance: 2.123 ns/day, 11.306 hours/ns, 24.568 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.396 | 40.396 | 40.396 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12275 | 0.12275 | 0.12275 | 0.0 | 0.30 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.1524 | 0.1524 | 0.1524 | 0.0 | 0.37 Other | | 0.03183 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942808 ave 942808 max 942808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942808 Ave neighs/atom = 471.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.025612937419, Press = -3.30172067475247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17472.958 -17472.958 -17561.171 -17561.171 341.39461 341.39461 31502.901 31502.901 -583.77591 -583.77591 17000 -17475.108 -17475.108 -17560.214 -17560.214 329.36775 329.36775 31505.152 31505.152 -727.18888 -727.18888 Loop time of 46.036 on 1 procs for 1000 steps with 2000 atoms Performance: 1.877 ns/day, 12.788 hours/ns, 21.722 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.696 | 45.696 | 45.696 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12341 | 0.12341 | 0.12341 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17783 | 0.17783 | 0.17783 | 0.0 | 0.39 Other | | 0.03863 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939568 ave 939568 max 939568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939568 Ave neighs/atom = 469.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.289888333973, Press = -3.46882742987989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17475.108 -17475.108 -17560.214 -17560.214 329.36775 329.36775 31505.152 31505.152 -727.18888 -727.18888 18000 -17476.527 -17476.527 -17562.149 -17562.149 331.36712 331.36712 31517.24 31517.24 -2285.6454 -2285.6454 Loop time of 34.7646 on 1 procs for 1000 steps with 2000 atoms Performance: 2.485 ns/day, 9.657 hours/ns, 28.765 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.479 | 34.479 | 34.479 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11707 | 0.11707 | 0.11707 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1494 | 0.1494 | 0.1494 | 0.0 | 0.43 Other | | 0.01863 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943270 ave 943270 max 943270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943270 Ave neighs/atom = 471.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.369868387443, Press = -4.40596691417157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17476.527 -17476.527 -17562.149 -17562.149 331.36712 331.36712 31517.24 31517.24 -2285.6454 -2285.6454 19000 -17472.471 -17472.471 -17562.032 -17562.032 346.60831 346.60831 31505.015 31505.015 -732.57841 -732.57841 Loop time of 42.0768 on 1 procs for 1000 steps with 2000 atoms Performance: 2.053 ns/day, 11.688 hours/ns, 23.766 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.705 | 41.705 | 41.705 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093186 | 0.093186 | 0.093186 | 0.0 | 0.22 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.24606 | 0.24606 | 0.24606 | 0.0 | 0.58 Other | | 0.03205 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 937000 ave 937000 max 937000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 937000 Ave neighs/atom = 468.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415109919903, Press = -7.6968760181745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17472.471 -17472.471 -17562.032 -17562.032 346.60831 346.60831 31505.015 31505.015 -732.57841 -732.57841 20000 -17475.699 -17475.699 -17561.92 -17561.92 333.68392 333.68392 31456.738 31456.738 4078.6593 4078.6593 Loop time of 50.799 on 1 procs for 1000 steps with 2000 atoms Performance: 1.701 ns/day, 14.111 hours/ns, 19.685 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.436 | 50.436 | 50.436 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 0.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.22155 | 0.22155 | 0.22155 | 0.0 | 0.44 Other | | 0.03119 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944834 ave 944834 max 944834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944834 Ave neighs/atom = 472.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.286948878334, Press = -3.38632514378813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17475.699 -17475.699 -17561.92 -17561.92 333.68392 333.68392 31456.738 31456.738 4078.6593 4078.6593 21000 -17475.354 -17475.354 -17562.378 -17562.378 336.7887 336.7887 31488.395 31488.395 838.73985 838.73985 Loop time of 49.0884 on 1 procs for 1000 steps with 2000 atoms Performance: 1.760 ns/day, 13.636 hours/ns, 20.371 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.834 | 48.834 | 48.834 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070451 | 0.070451 | 0.070451 | 0.0 | 0.14 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.15923 | 0.15923 | 0.15923 | 0.0 | 0.32 Other | | 0.02496 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942802 ave 942802 max 942802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942802 Ave neighs/atom = 471.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137347738096, Press = 0.356573691177508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17475.354 -17475.354 -17562.378 -17562.378 336.7887 336.7887 31488.395 31488.395 838.73985 838.73985 22000 -17478.123 -17478.123 -17562.027 -17562.027 324.71857 324.71857 31511.026 31511.026 -1668.2917 -1668.2917 Loop time of 57.4243 on 1 procs for 1000 steps with 2000 atoms Performance: 1.505 ns/day, 15.951 hours/ns, 17.414 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.993 | 56.993 | 56.993 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15572 | 0.15572 | 0.15572 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.24695 | 0.24695 | 0.24695 | 0.0 | 0.43 Other | | 0.02898 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944266 ave 944266 max 944266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944266 Ave neighs/atom = 472.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081065624063, Press = -1.62469864683445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17478.123 -17478.123 -17562.027 -17562.027 324.71857 324.71857 31511.026 31511.026 -1668.2917 -1668.2917 23000 -17474.248 -17474.248 -17560.552 -17560.552 334.00577 334.00577 31516.746 31516.746 -1973.7189 -1973.7189 Loop time of 43.1039 on 1 procs for 1000 steps with 2000 atoms Performance: 2.004 ns/day, 11.973 hours/ns, 23.200 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.754 | 42.754 | 42.754 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1406 | 0.1406 | 0.1406 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17721 | 0.17721 | 0.17721 | 0.0 | 0.41 Other | | 0.03158 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940218 ave 940218 max 940218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940218 Ave neighs/atom = 470.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.965674481949, Press = -3.63018161834743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17474.248 -17474.248 -17560.552 -17560.552 334.00577 334.00577 31516.746 31516.746 -1973.7189 -1973.7189 24000 -17479.96 -17479.96 -17563.997 -17563.997 325.22819 325.22819 31487.777 31487.777 560.10353 560.10353 Loop time of 49.2564 on 1 procs for 1000 steps with 2000 atoms Performance: 1.754 ns/day, 13.682 hours/ns, 20.302 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.829 | 48.829 | 48.829 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08651 | 0.08651 | 0.08651 | 0.0 | 0.18 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.2735 | 0.2735 | 0.2735 | 0.0 | 0.56 Other | | 0.06737 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940950 ave 940950 max 940950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940950 Ave neighs/atom = 470.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.875610516232, Press = -4.95887539442652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17479.96 -17479.96 -17563.997 -17563.997 325.22819 325.22819 31487.777 31487.777 560.10353 560.10353 25000 -17474.486 -17474.486 -17560.745 -17560.745 333.82952 333.82952 31468.422 31468.422 3108.0937 3108.0937 Loop time of 49.3758 on 1 procs for 1000 steps with 2000 atoms Performance: 1.750 ns/day, 13.716 hours/ns, 20.253 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.043 | 49.043 | 49.043 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10932 | 0.10932 | 0.10932 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19203 | 0.19203 | 0.19203 | 0.0 | 0.39 Other | | 0.03123 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942710 ave 942710 max 942710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942710 Ave neighs/atom = 471.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748545424364, Press = -1.42489520631222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17474.486 -17474.486 -17560.745 -17560.745 333.82952 333.82952 31468.422 31468.422 3108.0937 3108.0937 26000 -17478.95 -17478.95 -17562.008 -17562.008 321.44483 321.44483 31503.574 31503.574 -905.46863 -905.46863 Loop time of 46.2427 on 1 procs for 1000 steps with 2000 atoms Performance: 1.868 ns/day, 12.845 hours/ns, 21.625 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.808 | 45.808 | 45.808 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22899 | 0.22899 | 0.22899 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16965 | 0.16965 | 0.16965 | 0.0 | 0.37 Other | | 0.03609 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944122 ave 944122 max 944122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944122 Ave neighs/atom = 472.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.675756344625, Press = 1.92976374790864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17478.95 -17478.95 -17562.008 -17562.008 321.44483 321.44483 31503.574 31503.574 -905.46863 -905.46863 27000 -17475.425 -17475.425 -17562.127 -17562.127 335.54256 335.54256 31532.358 31532.358 -3707.4088 -3707.4088 Loop time of 41.7857 on 1 procs for 1000 steps with 2000 atoms Performance: 2.068 ns/day, 11.607 hours/ns, 23.932 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.491 | 41.491 | 41.491 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098125 | 0.098125 | 0.098125 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16576 | 0.16576 | 0.16576 | 0.0 | 0.40 Other | | 0.03127 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942080 ave 942080 max 942080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942080 Ave neighs/atom = 471.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.730560873366, Press = -2.4170177804587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17475.425 -17475.425 -17562.127 -17562.127 335.54256 335.54256 31532.358 31532.358 -3707.4088 -3707.4088 28000 -17476.122 -17476.122 -17560.876 -17560.876 328.00596 328.00596 31499.845 31499.845 -240.0491 -240.0491 Loop time of 37.2934 on 1 procs for 1000 steps with 2000 atoms Performance: 2.317 ns/day, 10.359 hours/ns, 26.814 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.041 | 37.041 | 37.041 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097389 | 0.097389 | 0.097389 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1357 | 0.1357 | 0.1357 | 0.0 | 0.36 Other | | 0.01883 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940428 ave 940428 max 940428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940428 Ave neighs/atom = 470.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.876098104274, Press = -2.6669501624725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17476.122 -17476.122 -17560.876 -17560.876 328.00596 328.00596 31499.845 31499.845 -240.0491 -240.0491 29000 -17473.629 -17473.629 -17560.81 -17560.81 337.40141 337.40141 31496.618 31496.618 60.908769 60.908769 Loop time of 48.375 on 1 procs for 1000 steps with 2000 atoms Performance: 1.786 ns/day, 13.438 hours/ns, 20.672 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.01 | 48.01 | 48.01 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12522 | 0.12522 | 0.12522 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20765 | 0.20765 | 0.20765 | 0.0 | 0.43 Other | | 0.03224 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942978 ave 942978 max 942978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942978 Ave neighs/atom = 471.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.880548189494, Press = -1.74480464847241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17473.629 -17473.629 -17560.81 -17560.81 337.40141 337.40141 31496.618 31496.618 60.908769 60.908769 30000 -17475.493 -17475.493 -17561.412 -17561.412 332.51603 332.51603 31489.653 31489.653 821.82496 821.82496 Loop time of 36.8818 on 1 procs for 1000 steps with 2000 atoms Performance: 2.343 ns/day, 10.245 hours/ns, 27.114 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.611 | 36.611 | 36.611 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084804 | 0.084804 | 0.084804 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16819 | 0.16819 | 0.16819 | 0.0 | 0.46 Other | | 0.01818 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939792 ave 939792 max 939792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939792 Ave neighs/atom = 469.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.886722378175, Press = -1.72811976218755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17475.493 -17475.493 -17561.412 -17561.412 332.51603 332.51603 31489.653 31489.653 821.82496 821.82496 31000 -17474.698 -17474.698 -17561.09 -17561.09 334.34633 334.34633 31497.473 31497.473 -85.332534 -85.332534 Loop time of 33.91 on 1 procs for 1000 steps with 2000 atoms Performance: 2.548 ns/day, 9.419 hours/ns, 29.490 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.683 | 33.683 | 33.683 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073122 | 0.073122 | 0.073122 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1353 | 0.1353 | 0.1353 | 0.0 | 0.40 Other | | 0.01822 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943682 ave 943682 max 943682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943682 Ave neighs/atom = 471.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.797259957504, Press = 0.346449649472622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17474.698 -17474.698 -17561.09 -17561.09 334.34633 334.34633 31497.473 31497.473 -85.332534 -85.332534 32000 -17478.236 -17478.236 -17562.567 -17562.567 326.37095 326.37095 31544.088 31544.088 -5070.0301 -5070.0301 Loop time of 32.6577 on 1 procs for 1000 steps with 2000 atoms Performance: 2.646 ns/day, 9.072 hours/ns, 30.621 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.414 | 32.414 | 32.414 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09794 | 0.09794 | 0.09794 | 0.0 | 0.30 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.12767 | 0.12767 | 0.12767 | 0.0 | 0.39 Other | | 0.01814 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940276 ave 940276 max 940276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940276 Ave neighs/atom = 470.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814543788933, Press = -2.67353526027182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17478.236 -17478.236 -17562.567 -17562.567 326.37095 326.37095 31544.088 31544.088 -5070.0301 -5070.0301 33000 -17475.229 -17475.229 -17561.447 -17561.447 333.67408 333.67408 31497.808 31497.808 -94.538609 -94.538609 Loop time of 40.0472 on 1 procs for 1000 steps with 2000 atoms Performance: 2.157 ns/day, 11.124 hours/ns, 24.971 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.736 | 39.736 | 39.736 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11832 | 0.11832 | 0.11832 | 0.0 | 0.30 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.17427 | 0.17427 | 0.17427 | 0.0 | 0.44 Other | | 0.01834 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941496 ave 941496 max 941496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941496 Ave neighs/atom = 470.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.732217205377, Press = -3.41551208873379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17475.229 -17475.229 -17561.447 -17561.447 333.67408 333.67408 31497.808 31497.808 -94.538609 -94.538609 34000 -17472.599 -17472.599 -17559.549 -17559.549 336.50466 336.50466 31481.119 31481.119 1941.0164 1941.0164 Loop time of 39.2573 on 1 procs for 1000 steps with 2000 atoms Performance: 2.201 ns/day, 10.905 hours/ns, 25.473 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.978 | 38.978 | 38.978 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097311 | 0.097311 | 0.097311 | 0.0 | 0.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16398 | 0.16398 | 0.16398 | 0.0 | 0.42 Other | | 0.01768 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941884 ave 941884 max 941884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941884 Ave neighs/atom = 470.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.805913068541, Press = -1.78913060349525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17472.599 -17472.599 -17559.549 -17559.549 336.50466 336.50466 31481.119 31481.119 1941.0164 1941.0164 35000 -17474.901 -17474.901 -17560.047 -17560.047 329.5232 329.5232 31487.808 31487.808 1041.4753 1041.4753 Loop time of 36.661 on 1 procs for 1000 steps with 2000 atoms Performance: 2.357 ns/day, 10.184 hours/ns, 27.277 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.291 | 36.291 | 36.291 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097169 | 0.097169 | 0.097169 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.22359 | 0.22359 | 0.22359 | 0.0 | 0.61 Other | | 0.04913 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 945160 ave 945160 max 945160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945160 Ave neighs/atom = 472.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.773499840395, Press = -0.722407245157131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17474.901 -17474.901 -17560.047 -17560.047 329.5232 329.5232 31487.808 31487.808 1041.4753 1041.4753 36000 -17475.799 -17475.799 -17561.275 -17561.275 330.80039 330.80039 31513.467 31513.467 -1700.6455 -1700.6455 Loop time of 34.1073 on 1 procs for 1000 steps with 2000 atoms Performance: 2.533 ns/day, 9.474 hours/ns, 29.319 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.874 | 33.874 | 33.874 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073019 | 0.073019 | 0.073019 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1423 | 0.1423 | 0.1423 | 0.0 | 0.42 Other | | 0.01811 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940898 ave 940898 max 940898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940898 Ave neighs/atom = 470.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714880052713, Press = -0.274222387114163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17475.799 -17475.799 -17561.275 -17561.275 330.80039 330.80039 31513.467 31513.467 -1700.6455 -1700.6455 37000 -17479.064 -17479.064 -17561.698 -17561.698 319.80277 319.80277 31546.785 31546.785 -5401.8976 -5401.8976 Loop time of 31.0582 on 1 procs for 1000 steps with 2000 atoms Performance: 2.782 ns/day, 8.627 hours/ns, 32.198 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.826 | 30.826 | 30.826 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07795 | 0.07795 | 0.07795 | 0.0 | 0.25 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.13384 | 0.13384 | 0.13384 | 0.0 | 0.43 Other | | 0.02009 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943268 ave 943268 max 943268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943268 Ave neighs/atom = 471.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.72780803986, Press = -4.01544799542899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17479.064 -17479.064 -17561.698 -17561.698 319.80277 319.80277 31546.785 31546.785 -5401.8976 -5401.8976 38000 -17473.338 -17473.338 -17560.38 -17560.38 336.86139 336.86139 31477.66 31477.66 2175.7703 2175.7703 Loop time of 32.2573 on 1 procs for 1000 steps with 2000 atoms Performance: 2.678 ns/day, 8.960 hours/ns, 31.001 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.017 | 32.017 | 32.017 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084412 | 0.084412 | 0.084412 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13693 | 0.13693 | 0.13693 | 0.0 | 0.42 Other | | 0.0186 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 936626 ave 936626 max 936626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 936626 Ave neighs/atom = 468.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.638320472933, Press = -2.90436242911567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17473.338 -17473.338 -17560.38 -17560.38 336.86139 336.86139 31477.66 31477.66 2175.7703 2175.7703 39000 -17479.788 -17479.788 -17562.501 -17562.501 320.10654 320.10654 31462.458 31462.458 3357.2859 3357.2859 Loop time of 28.4855 on 1 procs for 1000 steps with 2000 atoms Performance: 3.033 ns/day, 7.913 hours/ns, 35.106 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.262 | 28.262 | 28.262 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070819 | 0.070819 | 0.070819 | 0.0 | 0.25 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.13425 | 0.13425 | 0.13425 | 0.0 | 0.47 Other | | 0.01806 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 945818 ave 945818 max 945818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945818 Ave neighs/atom = 472.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.627625910356, Press = -0.305344727812751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17479.788 -17479.788 -17562.501 -17562.501 320.10654 320.10654 31462.458 31462.458 3357.2859 3357.2859 40000 -17475.411 -17475.411 -17561.255 -17561.255 332.22339 332.22339 31502.686 31502.686 -563.60691 -563.60691 Loop time of 27.9561 on 1 procs for 1000 steps with 2000 atoms Performance: 3.091 ns/day, 7.766 hours/ns, 35.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.743 | 27.743 | 27.743 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070508 | 0.070508 | 0.070508 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12463 | 0.12463 | 0.12463 | 0.0 | 0.45 Other | | 0.0181 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942536 ave 942536 max 942536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942536 Ave neighs/atom = 471.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.633124367871, Press = 0.231749139973176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17475.411 -17475.411 -17561.255 -17561.255 332.22339 332.22339 31502.686 31502.686 -563.60691 -563.60691 41000 -17474.863 -17474.863 -17560.421 -17560.421 331.11604 331.11604 31520.406 31520.406 -2363.2126 -2363.2126 Loop time of 28.1265 on 1 procs for 1000 steps with 2000 atoms Performance: 3.072 ns/day, 7.813 hours/ns, 35.554 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.914 | 27.914 | 27.914 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071478 | 0.071478 | 0.071478 | 0.0 | 0.25 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.44 Other | | 0.01844 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944724 ave 944724 max 944724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944724 Ave neighs/atom = 472.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.563185925506, Press = -1.35370969722057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17474.863 -17474.863 -17560.421 -17560.421 331.11604 331.11604 31520.406 31520.406 -2363.2126 -2363.2126 42000 -17479.041 -17479.041 -17563.121 -17563.121 325.40035 325.40035 31497.01 31497.01 -206.62059 -206.62059 Loop time of 27.9566 on 1 procs for 1000 steps with 2000 atoms Performance: 3.091 ns/day, 7.766 hours/ns, 35.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.745 | 27.745 | 27.745 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070936 | 0.070936 | 0.070936 | 0.0 | 0.25 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.44 Other | | 0.0184 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 938724 ave 938724 max 938724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938724 Ave neighs/atom = 469.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.538237656049, Press = -1.89365332234253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17479.041 -17479.041 -17563.121 -17563.121 325.40035 325.40035 31497.01 31497.01 -206.62059 -206.62059 43000 -17475.856 -17475.856 -17563.249 -17563.249 338.22145 338.22145 31485.874 31485.874 845.34975 845.34975 Loop time of 27.4843 on 1 procs for 1000 steps with 2000 atoms Performance: 3.144 ns/day, 7.635 hours/ns, 36.384 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.276 | 27.276 | 27.276 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070212 | 0.070212 | 0.070212 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.44 Other | | 0.01793 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944954 ave 944954 max 944954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944954 Ave neighs/atom = 472.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.511375370358, Press = -1.06690306358127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17475.856 -17475.856 -17563.249 -17563.249 338.22145 338.22145 31485.874 31485.874 845.34975 845.34975 44000 -17475.334 -17475.334 -17559.754 -17559.754 326.71176 326.71176 31493.888 31493.888 575.89639 575.89639 Loop time of 27.5888 on 1 procs for 1000 steps with 2000 atoms Performance: 3.132 ns/day, 7.664 hours/ns, 36.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.379 | 27.379 | 27.379 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070489 | 0.070489 | 0.070489 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.44 Other | | 0.0182 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940418 ave 940418 max 940418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940418 Ave neighs/atom = 470.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.603907437064, Press = -0.595548218902189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17475.334 -17475.334 -17559.754 -17559.754 326.71176 326.71176 31493.888 31493.888 575.89639 575.89639 45000 -17475.595 -17475.595 -17560.026 -17560.026 326.75523 326.75523 31511.801 31511.801 -1443.1749 -1443.1749 Loop time of 27.549 on 1 procs for 1000 steps with 2000 atoms Performance: 3.136 ns/day, 7.652 hours/ns, 36.299 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.339 | 27.339 | 27.339 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070181 | 0.070181 | 0.070181 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.44 Other | | 0.01795 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944822 ave 944822 max 944822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944822 Ave neighs/atom = 472.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.610814015813, Press = -1.05080112750791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17475.595 -17475.595 -17560.026 -17560.026 326.75523 326.75523 31511.801 31511.801 -1443.1749 -1443.1749 46000 -17472.934 -17472.934 -17560.423 -17560.423 338.59189 338.59189 31491.931 31491.931 725.1632 725.1632 Loop time of 27.3787 on 1 procs for 1000 steps with 2000 atoms Performance: 3.156 ns/day, 7.605 hours/ns, 36.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.167 | 27.167 | 27.167 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073511 | 0.073511 | 0.073511 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.12037 | 0.12037 | 0.12037 | 0.0 | 0.44 Other | | 0.01782 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939992 ave 939992 max 939992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939992 Ave neighs/atom = 469.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.636212745076, Press = -2.04159824903109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17472.934 -17472.934 -17560.423 -17560.423 338.59189 338.59189 31491.931 31491.931 725.1632 725.1632 47000 -17476.567 -17476.567 -17561.166 -17561.166 327.40725 327.40725 31452.994 31452.994 4598.4159 4598.4159 Loop time of 27.745 on 1 procs for 1000 steps with 2000 atoms Performance: 3.114 ns/day, 7.707 hours/ns, 36.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.529 | 27.529 | 27.529 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073153 | 0.073153 | 0.073153 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12437 | 0.12437 | 0.12437 | 0.0 | 0.45 Other | | 0.01811 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943720 ave 943720 max 943720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943720 Ave neighs/atom = 471.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.663146539041, Press = -0.286219150011485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17476.567 -17476.567 -17561.166 -17561.166 327.40725 327.40725 31452.994 31452.994 4598.4159 4598.4159 48000 -17475.144 -17475.144 -17560.949 -17560.949 332.07218 332.07218 31504.969 31504.969 -781.92995 -781.92995 Loop time of 26.7047 on 1 procs for 1000 steps with 2000 atoms Performance: 3.235 ns/day, 7.418 hours/ns, 37.447 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.499 | 26.499 | 26.499 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068897 | 0.068897 | 0.068897 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11871 | 0.11871 | 0.11871 | 0.0 | 0.44 Other | | 0.01761 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944908 ave 944908 max 944908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944908 Ave neighs/atom = 472.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.678480746138, Press = 0.336639866860227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17475.144 -17475.144 -17560.949 -17560.949 332.07218 332.07218 31504.969 31504.969 -781.92995 -781.92995 49000 -17475.763 -17475.763 -17560.826 -17560.826 329.20429 329.20429 31505.196 31505.196 -789.84282 -789.84282 Loop time of 27.7966 on 1 procs for 1000 steps with 2000 atoms Performance: 3.108 ns/day, 7.721 hours/ns, 35.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.583 | 27.583 | 27.583 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072239 | 0.072239 | 0.072239 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.44 Other | | 0.01821 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941628 ave 941628 max 941628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941628 Ave neighs/atom = 470.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.635210455144, Press = -1.26912075709673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17475.763 -17475.763 -17560.826 -17560.826 329.20429 329.20429 31505.196 31505.196 -789.84282 -789.84282 50000 -17471.486 -17471.486 -17559.069 -17559.069 338.95624 338.95624 31490.003 31490.003 1141.9229 1141.9229 Loop time of 27.146 on 1 procs for 1000 steps with 2000 atoms Performance: 3.183 ns/day, 7.541 hours/ns, 36.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.939 | 26.939 | 26.939 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069797 | 0.069797 | 0.069797 | 0.0 | 0.26 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11924 | 0.11924 | 0.11924 | 0.0 | 0.44 Other | | 0.01771 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941928 ave 941928 max 941928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941928 Ave neighs/atom = 470.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.687868351577, Press = -0.861436114839061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17471.486 -17471.486 -17559.069 -17559.069 338.95624 338.95624 31490.003 31490.003 1141.9229 1141.9229 51000 -17478.815 -17478.815 -17563.05 -17563.05 325.99475 325.99475 31499.666 31499.666 -604.96237 -604.96237 Loop time of 27.2319 on 1 procs for 1000 steps with 2000 atoms Performance: 3.173 ns/day, 7.564 hours/ns, 36.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.026 | 27.026 | 27.026 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06942 | 0.06942 | 0.06942 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11922 | 0.11922 | 0.11922 | 0.0 | 0.44 Other | | 0.01767 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944118 ave 944118 max 944118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944118 Ave neighs/atom = 472.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.696484167317, Press = 0.0905239940073685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17478.815 -17478.815 -17563.05 -17563.05 325.99475 325.99475 31499.666 31499.666 -604.96237 -604.96237 52000 -17475.488 -17475.488 -17561.722 -17561.722 333.73317 333.73317 31535.674 31535.674 -4107.7081 -4107.7081 Loop time of 27.4982 on 1 procs for 1000 steps with 2000 atoms Performance: 3.142 ns/day, 7.638 hours/ns, 36.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.29 | 27.29 | 27.29 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070121 | 0.070121 | 0.070121 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11976 | 0.11976 | 0.11976 | 0.0 | 0.44 Other | | 0.01784 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940840 ave 940840 max 940840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940840 Ave neighs/atom = 470.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.725156105541, Press = -1.03888359386303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17475.488 -17475.488 -17561.722 -17561.722 333.73317 333.73317 31535.674 31535.674 -4107.7081 -4107.7081 53000 -17471.574 -17471.574 -17558.898 -17558.898 337.95077 337.95077 31500.579 31500.579 -1.1071047 -1.1071047 Loop time of 27.3525 on 1 procs for 1000 steps with 2000 atoms Performance: 3.159 ns/day, 7.598 hours/ns, 36.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.145 | 27.145 | 27.145 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069649 | 0.069649 | 0.069649 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.11989 | 0.11989 | 0.11989 | 0.0 | 0.44 Other | | 0.01794 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940450 ave 940450 max 940450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940450 Ave neighs/atom = 470.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.734082951949, Press = -2.21449368466554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17471.574 -17471.574 -17558.898 -17558.898 337.95077 337.95077 31500.579 31500.579 -1.1071047 -1.1071047 54000 -17475.521 -17475.521 -17559.491 -17559.491 324.97417 324.97417 31467.94 31467.94 3220.7171 3220.7171 Loop time of 27.596 on 1 procs for 1000 steps with 2000 atoms Performance: 3.131 ns/day, 7.666 hours/ns, 36.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.386 | 27.386 | 27.386 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070377 | 0.070377 | 0.070377 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.44 Other | | 0.01811 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941626 ave 941626 max 941626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941626 Ave neighs/atom = 470.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.742233067278, Press = -0.42055237910057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17475.521 -17475.521 -17559.491 -17559.491 324.97417 324.97417 31467.94 31467.94 3220.7171 3220.7171 55000 -17479.288 -17479.288 -17563.946 -17563.946 327.63427 327.63427 31493.815 31493.815 -66.213133 -66.213133 Loop time of 27.8245 on 1 procs for 1000 steps with 2000 atoms Performance: 3.105 ns/day, 7.729 hours/ns, 35.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.613 | 27.613 | 27.613 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07245 | 0.07245 | 0.07245 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.44 Other | | 0.01805 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944296 ave 944296 max 944296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944296 Ave neighs/atom = 472.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.754875689924, Press = -0.438359934112813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17479.288 -17479.288 -17563.946 -17563.946 327.63427 327.63427 31493.815 31493.815 -66.213133 -66.213133 56000 -17472.664 -17472.664 -17559.91 -17559.91 337.65257 337.65257 31507.604 31507.604 -859.01389 -859.01389 Loop time of 27.5668 on 1 procs for 1000 steps with 2000 atoms Performance: 3.134 ns/day, 7.657 hours/ns, 36.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.357 | 27.357 | 27.357 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070405 | 0.070405 | 0.070405 | 0.0 | 0.26 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.44 Other | | 0.018 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940294 ave 940294 max 940294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940294 Ave neighs/atom = 470.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.739189661791, Press = -0.570652473856548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17472.664 -17472.664 -17559.91 -17559.91 337.65257 337.65257 31507.604 31507.604 -859.01389 -859.01389 57000 -17475.758 -17475.758 -17560.42 -17560.42 327.6508 327.6508 31506.514 31506.514 -970.39157 -970.39157 Loop time of 27.1433 on 1 procs for 1000 steps with 2000 atoms Performance: 3.183 ns/day, 7.540 hours/ns, 36.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.936 | 26.936 | 26.936 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069994 | 0.069994 | 0.069994 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1194 | 0.1194 | 0.1194 | 0.0 | 0.44 Other | | 0.01773 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942356 ave 942356 max 942356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942356 Ave neighs/atom = 471.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.68740756438, Press = -1.27309817804498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17475.758 -17475.758 -17560.42 -17560.42 327.6508 327.6508 31506.514 31506.514 -970.39157 -970.39157 58000 -17471 -17471 -17559.722 -17559.722 343.36304 343.36304 31483.583 31483.583 1719.5789 1719.5789 Loop time of 27.7389 on 1 procs for 1000 steps with 2000 atoms Performance: 3.115 ns/day, 7.705 hours/ns, 36.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.528 | 27.528 | 27.528 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07093 | 0.07093 | 0.07093 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.44 Other | | 0.0181 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939622 ave 939622 max 939622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939622 Ave neighs/atom = 469.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.686083889124, Press = -1.26659943542631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17471 -17471 -17559.722 -17559.722 343.36304 343.36304 31483.583 31483.583 1719.5789 1719.5789 59000 -17474.671 -17474.671 -17559.698 -17559.698 329.06411 329.06411 31475.228 31475.228 2465.7173 2465.7173 Loop time of 27.557 on 1 procs for 1000 steps with 2000 atoms Performance: 3.135 ns/day, 7.655 hours/ns, 36.288 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.348 | 27.348 | 27.348 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070757 | 0.070757 | 0.070757 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12045 | 0.12045 | 0.12045 | 0.0 | 0.44 Other | | 0.0178 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944044 ave 944044 max 944044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944044 Ave neighs/atom = 472.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.693908466238, Press = 0.280867239044844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17474.671 -17474.671 -17559.698 -17559.698 329.06411 329.06411 31475.228 31475.228 2465.7173 2465.7173 60000 -17475.388 -17475.388 -17561.1 -17561.1 331.71539 331.71539 31524.2 31524.2 -2776.947 -2776.947 Loop time of 27.4782 on 1 procs for 1000 steps with 2000 atoms Performance: 3.144 ns/day, 7.633 hours/ns, 36.392 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.27 | 27.27 | 27.27 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070347 | 0.070347 | 0.070347 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12024 | 0.12024 | 0.12024 | 0.0 | 0.44 Other | | 0.01769 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943218 ave 943218 max 943218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943218 Ave neighs/atom = 471.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.712292302473, Press = -0.063792564187333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17475.388 -17475.388 -17561.1 -17561.1 331.71539 331.71539 31524.2 31524.2 -2776.947 -2776.947 61000 -17473.909 -17473.909 -17560.001 -17560.001 333.18775 333.18775 31515.981 31515.981 -1782.146 -1782.146 Loop time of 27.5702 on 1 procs for 1000 steps with 2000 atoms Performance: 3.134 ns/day, 7.658 hours/ns, 36.271 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.361 | 27.361 | 27.361 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070148 | 0.070148 | 0.070148 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.44 Other | | 0.01821 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941604 ave 941604 max 941604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941604 Ave neighs/atom = 470.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.713775852997, Press = -1.08322393678157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17473.909 -17473.909 -17560.001 -17560.001 333.18775 333.18775 31515.981 31515.981 -1782.146 -1782.146 62000 -17480.631 -17480.631 -17565.788 -17565.788 329.56775 329.56775 31489.677 31489.677 279.16589 279.16589 Loop time of 27.2385 on 1 procs for 1000 steps with 2000 atoms Performance: 3.172 ns/day, 7.566 hours/ns, 36.713 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.032 | 27.032 | 27.032 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069322 | 0.069322 | 0.069322 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1193 | 0.1193 | 0.1193 | 0.0 | 0.44 Other | | 0.01778 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942960 ave 942960 max 942960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942960 Ave neighs/atom = 471.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.676736979952, Press = -1.37773865808068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17480.631 -17480.631 -17565.788 -17565.788 329.56775 329.56775 31489.677 31489.677 279.16589 279.16589 63000 -17474.301 -17474.301 -17560.85 -17560.85 334.95356 334.95356 31474.77 31474.77 2465.848 2465.848 Loop time of 28.0058 on 1 procs for 1000 steps with 2000 atoms Performance: 3.085 ns/day, 7.779 hours/ns, 35.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.793 | 27.793 | 27.793 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070917 | 0.070917 | 0.070917 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12306 | 0.12306 | 0.12306 | 0.0 | 0.44 Other | | 0.01833 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942928 ave 942928 max 942928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942928 Ave neighs/atom = 471.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.649040052488, Press = -0.698734512850388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17474.301 -17474.301 -17560.85 -17560.85 334.95356 334.95356 31474.77 31474.77 2465.848 2465.848 64000 -17473.615 -17473.615 -17560.837 -17560.837 337.55684 337.55684 31498.765 31498.765 -60.539896 -60.539896 Loop time of 27.4552 on 1 procs for 1000 steps with 2000 atoms Performance: 3.147 ns/day, 7.626 hours/ns, 36.423 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.246 | 27.246 | 27.246 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070271 | 0.070271 | 0.070271 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.44 Other | | 0.01826 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944666 ave 944666 max 944666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944666 Ave neighs/atom = 472.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.666415676513, Press = -0.00962654898738513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17473.615 -17473.615 -17560.837 -17560.837 337.55684 337.55684 31498.765 31498.765 -60.539896 -60.539896 65000 -17478.975 -17478.975 -17563.711 -17563.711 327.93833 327.93833 31519.226 31519.226 -2670.6007 -2670.6007 Loop time of 27.7015 on 1 procs for 1000 steps with 2000 atoms Performance: 3.119 ns/day, 7.695 hours/ns, 36.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.49 | 27.49 | 27.49 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070954 | 0.070954 | 0.070954 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.44 Other | | 0.01827 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941982 ave 941982 max 941982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941982 Ave neighs/atom = 470.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.671884787834, Press = -0.991553346673828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17478.975 -17478.975 -17563.711 -17563.711 327.93833 327.93833 31519.226 31519.226 -2670.6007 -2670.6007 66000 -17473.692 -17473.692 -17559.538 -17559.538 332.23482 332.23482 31498.362 31498.362 59.886709 59.886709 Loop time of 27.266 on 1 procs for 1000 steps with 2000 atoms Performance: 3.169 ns/day, 7.574 hours/ns, 36.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.055 | 27.055 | 27.055 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06959 | 0.06959 | 0.06959 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12355 | 0.12355 | 0.12355 | 0.0 | 0.45 Other | | 0.01791 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940094 ave 940094 max 940094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940094 Ave neighs/atom = 470.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.641290033734, Press = -1.70341915922254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17473.692 -17473.692 -17559.538 -17559.538 332.23482 332.23482 31498.362 31498.362 59.886709 59.886709 67000 -17472.59 -17472.59 -17561.949 -17561.949 345.8273 345.8273 31463.859 31463.859 3567.7568 3567.7568 Loop time of 27.9551 on 1 procs for 1000 steps with 2000 atoms Performance: 3.091 ns/day, 7.765 hours/ns, 35.772 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.74 | 27.74 | 27.74 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071581 | 0.071581 | 0.071581 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12563 | 0.12563 | 0.12563 | 0.0 | 0.45 Other | | 0.01823 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941344 ave 941344 max 941344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941344 Ave neighs/atom = 470.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.639884423844, Press = -0.562036871167051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17472.59 -17472.59 -17561.949 -17561.949 345.8273 345.8273 31463.859 31463.859 3567.7568 3567.7568 68000 -17475.564 -17475.564 -17562.491 -17562.491 336.41538 336.41538 31496.019 31496.019 -26.620123 -26.620123 Loop time of 27.4616 on 1 procs for 1000 steps with 2000 atoms Performance: 3.146 ns/day, 7.628 hours/ns, 36.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.253 | 27.253 | 27.253 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07014 | 0.07014 | 0.07014 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12032 | 0.12032 | 0.12032 | 0.0 | 0.44 Other | | 0.01772 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 946876 ave 946876 max 946876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946876 Ave neighs/atom = 473.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.700383145813, Press = 0.0736103302767523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17475.564 -17475.564 -17562.491 -17562.491 336.41538 336.41538 31496.019 31496.019 -26.620123 -26.620123 69000 -17473.551 -17473.551 -17558.336 -17558.336 328.12884 328.12884 31530.368 31530.368 -3154.8411 -3154.8411 Loop time of 27.6354 on 1 procs for 1000 steps with 2000 atoms Performance: 3.126 ns/day, 7.676 hours/ns, 36.185 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.425 | 27.425 | 27.425 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070234 | 0.070234 | 0.070234 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.44 Other | | 0.01818 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940730 ave 940730 max 940730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940730 Ave neighs/atom = 470.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.709970988553, Press = -0.807434890755126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17473.551 -17473.551 -17558.336 -17558.336 328.12884 328.12884 31530.368 31530.368 -3154.8411 -3154.8411 70000 -17477.594 -17477.594 -17562.568 -17562.568 328.85812 328.85812 31498.009 31498.009 -353.22992 -353.22992 Loop time of 27.6308 on 1 procs for 1000 steps with 2000 atoms Performance: 3.127 ns/day, 7.675 hours/ns, 36.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.42 | 27.42 | 27.42 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070294 | 0.070294 | 0.070294 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1218 | 0.1218 | 0.1218 | 0.0 | 0.44 Other | | 0.01828 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943642 ave 943642 max 943642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943642 Ave neighs/atom = 471.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.717093823892, Press = -1.58079422876774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17477.594 -17477.594 -17562.568 -17562.568 328.85812 328.85812 31498.009 31498.009 -353.22992 -353.22992 71000 -17474.45 -17474.45 -17559.49 -17559.49 329.11522 329.11522 31459.622 31459.622 4107.2509 4107.2509 Loop time of 27.5053 on 1 procs for 1000 steps with 2000 atoms Performance: 3.141 ns/day, 7.640 hours/ns, 36.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.295 | 27.295 | 27.295 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070338 | 0.070338 | 0.070338 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.44 Other | | 0.01785 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939970 ave 939970 max 939970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939970 Ave neighs/atom = 469.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.686849508161, Press = -0.41874447991654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17474.45 -17474.45 -17559.49 -17559.49 329.11522 329.11522 31459.622 31459.622 4107.2509 4107.2509 72000 -17478.405 -17478.405 -17561.424 -17561.424 321.29288 321.29288 31496.381 31496.381 -61.013198 -61.013198 Loop time of 28.1906 on 1 procs for 1000 steps with 2000 atoms Performance: 3.065 ns/day, 7.831 hours/ns, 35.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.977 | 27.977 | 27.977 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071569 | 0.071569 | 0.071569 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12349 | 0.12349 | 0.12349 | 0.0 | 0.44 Other | | 0.01829 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 945930 ave 945930 max 945930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945930 Ave neighs/atom = 472.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.682963022952, Press = 0.147884027286336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17478.405 -17478.405 -17561.424 -17561.424 321.29288 321.29288 31496.381 31496.381 -61.013198 -61.013198 73000 -17472.702 -17472.702 -17561.498 -17561.498 343.64951 343.64951 31510.881 31510.881 -1402.026 -1402.026 Loop time of 27.4356 on 1 procs for 1000 steps with 2000 atoms Performance: 3.149 ns/day, 7.621 hours/ns, 36.449 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.225 | 27.225 | 27.225 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069532 | 0.069532 | 0.069532 | 0.0 | 0.25 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12254 | 0.12254 | 0.12254 | 0.0 | 0.45 Other | | 0.01811 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941400 ave 941400 max 941400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941400 Ave neighs/atom = 470.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.661555427261, Press = -0.805993302195554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17472.702 -17472.702 -17561.498 -17561.498 343.64951 343.64951 31510.881 31510.881 -1402.026 -1402.026 74000 -17475.513 -17475.513 -17559.197 -17559.197 323.8668 323.8668 31486.853 31486.853 1202.1771 1202.1771 Loop time of 27.7055 on 1 procs for 1000 steps with 2000 atoms Performance: 3.119 ns/day, 7.696 hours/ns, 36.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.495 | 27.495 | 27.495 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070321 | 0.070321 | 0.070321 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.44 Other | | 0.01814 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940764 ave 940764 max 940764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940764 Ave neighs/atom = 470.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.671324381719, Press = -0.748432932049084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17475.513 -17475.513 -17559.197 -17559.197 323.8668 323.8668 31486.853 31486.853 1202.1771 1202.1771 75000 -17474.606 -17474.606 -17561.951 -17561.951 338.03311 338.03311 31496.323 31496.323 -13.638814 -13.638814 Loop time of 27.3653 on 1 procs for 1000 steps with 2000 atoms Performance: 3.157 ns/day, 7.601 hours/ns, 36.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.156 | 27.156 | 27.156 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069767 | 0.069767 | 0.069767 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12188 | 0.12188 | 0.12188 | 0.0 | 0.45 Other | | 0.01781 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941734 ave 941734 max 941734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941734 Ave neighs/atom = 470.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.655285936741, Press = -0.118379171932967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17474.606 -17474.606 -17561.951 -17561.951 338.03311 338.03311 31496.323 31496.323 -13.638814 -13.638814 76000 -17476.077 -17476.077 -17560.537 -17560.537 326.87092 326.87092 31536.467 31536.467 -4112.4611 -4112.4611 Loop time of 26.6227 on 1 procs for 1000 steps with 2000 atoms Performance: 3.245 ns/day, 7.395 hours/ns, 37.562 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.421 | 26.421 | 26.421 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067785 | 0.067785 | 0.067785 | 0.0 | 0.25 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.11648 | 0.11648 | 0.11648 | 0.0 | 0.44 Other | | 0.01723 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941134 ave 941134 max 941134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941134 Ave neighs/atom = 470.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.650792091846, Press = -1.06210162361614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17476.077 -17476.077 -17560.537 -17560.537 326.87092 326.87092 31536.467 31536.467 -4112.4611 -4112.4611 77000 -17474.425 -17474.425 -17559.474 -17559.474 329.14622 329.14622 31476.487 31476.487 2283.1136 2283.1136 Loop time of 27.0901 on 1 procs for 1000 steps with 2000 atoms Performance: 3.189 ns/day, 7.525 hours/ns, 36.914 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.887 | 26.887 | 26.887 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067508 | 0.067508 | 0.067508 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11786 | 0.11786 | 0.11786 | 0.0 | 0.44 Other | | 0.01725 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940184 ave 940184 max 940184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940184 Ave neighs/atom = 470.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.655122179378, Press = -1.34755083041647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17474.425 -17474.425 -17559.474 -17559.474 329.14622 329.14622 31476.487 31476.487 2283.1136 2283.1136 78000 -17472.02 -17472.02 -17558.655 -17558.655 335.2841 335.2841 31481.807 31481.807 1919.5692 1919.5692 Loop time of 26.5709 on 1 procs for 1000 steps with 2000 atoms Performance: 3.252 ns/day, 7.381 hours/ns, 37.635 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.366 | 26.366 | 26.366 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068065 | 0.068065 | 0.068065 | 0.0 | 0.26 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.11677 | 0.11677 | 0.11677 | 0.0 | 0.44 Other | | 0.0199 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942118 ave 942118 max 942118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942118 Ave neighs/atom = 471.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.677093804062, Press = 0.102614657795751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17472.02 -17472.02 -17558.655 -17558.655 335.2841 335.2841 31481.807 31481.807 1919.5692 1919.5692 79000 -17475.702 -17475.702 -17561.711 -17561.711 332.86581 332.86581 31510.658 31510.658 -1523.6037 -1523.6037 Loop time of 28.0811 on 1 procs for 1000 steps with 2000 atoms Performance: 3.077 ns/day, 7.800 hours/ns, 35.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.867 | 27.867 | 27.867 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071441 | 0.071441 | 0.071441 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12378 | 0.12378 | 0.12378 | 0.0 | 0.44 Other | | 0.01852 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943368 ave 943368 max 943368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943368 Ave neighs/atom = 471.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.700045529185, Press = -0.422566421330513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17475.702 -17475.702 -17561.711 -17561.711 332.86581 332.86581 31510.658 31510.658 -1523.6037 -1523.6037 80000 -17472.991 -17472.991 -17559.709 -17559.709 335.60529 335.60529 31504.07 31504.07 -537.21822 -537.21822 Loop time of 38.6532 on 1 procs for 1000 steps with 2000 atoms Performance: 2.235 ns/day, 10.737 hours/ns, 25.871 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.329 | 38.329 | 38.329 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1135 | 0.1135 | 0.1135 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.19284 | 0.19284 | 0.19284 | 0.0 | 0.50 Other | | 0.01805 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940094 ave 940094 max 940094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940094 Ave neighs/atom = 470.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748957905556, Press = -0.700433044467988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17472.991 -17472.991 -17559.709 -17559.709 335.60529 335.60529 31504.07 31504.07 -537.21822 -537.21822 81000 -17476.441 -17476.441 -17562.35 -17562.35 332.4746 332.4746 31493.999 31493.999 150.37637 150.37637 Loop time of 38.4077 on 1 procs for 1000 steps with 2000 atoms Performance: 2.250 ns/day, 10.669 hours/ns, 26.036 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.092 | 38.092 | 38.092 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095444 | 0.095444 | 0.095444 | 0.0 | 0.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18917 | 0.18917 | 0.18917 | 0.0 | 0.49 Other | | 0.03087 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942494 ave 942494 max 942494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942494 Ave neighs/atom = 471.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.74271310728, Press = -0.804546460679357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17476.441 -17476.441 -17562.35 -17562.35 332.4746 332.4746 31493.999 31493.999 150.37637 150.37637 82000 -17469.685 -17469.685 -17557.423 -17557.423 339.55472 339.55472 31485.276 31485.276 1716.9672 1716.9672 Loop time of 36.9763 on 1 procs for 1000 steps with 2000 atoms Performance: 2.337 ns/day, 10.271 hours/ns, 27.044 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.712 | 36.712 | 36.712 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091834 | 0.091834 | 0.091834 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15435 | 0.15435 | 0.15435 | 0.0 | 0.42 Other | | 0.01828 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939942 ave 939942 max 939942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939942 Ave neighs/atom = 469.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.751509647178, Press = -0.65100552493139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17469.685 -17469.685 -17557.423 -17557.423 339.55472 339.55472 31485.276 31485.276 1716.9672 1716.9672 83000 -17473.358 -17473.358 -17558.83 -17558.83 330.7857 330.7857 31477.386 31477.386 2304.9381 2304.9381 Loop time of 37.0925 on 1 procs for 1000 steps with 2000 atoms Performance: 2.329 ns/day, 10.303 hours/ns, 26.960 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.8 | 36.8 | 36.8 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086809 | 0.086809 | 0.086809 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18704 | 0.18704 | 0.18704 | 0.0 | 0.50 Other | | 0.01823 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943220 ave 943220 max 943220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943220 Ave neighs/atom = 471.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785465683122, Press = 0.40266129859993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17473.358 -17473.358 -17558.83 -17558.83 330.7857 330.7857 31477.386 31477.386 2304.9381 2304.9381 84000 -17470.893 -17470.893 -17558.485 -17558.485 338.99123 338.99123 31537.964 31537.964 -3884.1216 -3884.1216 Loop time of 42.016 on 1 procs for 1000 steps with 2000 atoms Performance: 2.056 ns/day, 11.671 hours/ns, 23.800 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.718 | 41.718 | 41.718 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09914 | 0.09914 | 0.09914 | 0.0 | 0.24 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.16732 | 0.16732 | 0.16732 | 0.0 | 0.40 Other | | 0.03129 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942044 ave 942044 max 942044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942044 Ave neighs/atom = 471.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.780774614608, Press = -0.186742544574702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17470.893 -17470.893 -17558.485 -17558.485 338.99123 338.99123 31537.964 31537.964 -3884.1216 -3884.1216 85000 -17476.652 -17476.652 -17559.976 -17559.976 322.46978 322.46978 31505.801 31505.801 -937.24915 -937.24915 Loop time of 46.6542 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.960 hours/ns, 21.434 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.341 | 46.341 | 46.341 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16133 | 0.16133 | 0.16133 | 0.0 | 0.35 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.12071 | 0.12071 | 0.12071 | 0.0 | 0.26 Other | | 0.03096 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939328 ave 939328 max 939328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939328 Ave neighs/atom = 469.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.803656783704, Press = -0.866496267310838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17476.652 -17476.652 -17559.976 -17559.976 322.46978 322.46978 31505.801 31505.801 -937.24915 -937.24915 86000 -17479.112 -17479.112 -17562.786 -17562.786 323.82901 323.82901 31491.394 31491.394 358.24749 358.24749 Loop time of 36.9511 on 1 procs for 1000 steps with 2000 atoms Performance: 2.338 ns/day, 10.264 hours/ns, 27.063 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.658 | 36.658 | 36.658 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083138 | 0.083138 | 0.083138 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.19226 | 0.19226 | 0.19226 | 0.0 | 0.52 Other | | 0.01795 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 938694 ave 938694 max 938694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938694 Ave neighs/atom = 469.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.813482112418, Press = -0.756817579789834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17479.112 -17479.112 -17562.786 -17562.786 323.82901 323.82901 31491.394 31491.394 358.24749 358.24749 87000 -17472.108 -17472.108 -17560.767 -17560.767 343.12015 343.12015 31488.046 31488.046 1019.485 1019.485 Loop time of 35.805 on 1 procs for 1000 steps with 2000 atoms Performance: 2.413 ns/day, 9.946 hours/ns, 27.929 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.466 | 35.466 | 35.466 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083914 | 0.083914 | 0.083914 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.20144 | 0.20144 | 0.20144 | 0.0 | 0.56 Other | | 0.05329 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942492 ave 942492 max 942492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942492 Ave neighs/atom = 471.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.802241851736, Press = -0.462151399729776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17472.108 -17472.108 -17560.767 -17560.767 343.12015 343.12015 31488.046 31488.046 1019.485 1019.485 88000 -17475.863 -17475.863 -17560.553 -17560.553 327.75997 327.75997 31507.342 31507.342 -1074.9947 -1074.9947 Loop time of 34.5419 on 1 procs for 1000 steps with 2000 atoms Performance: 2.501 ns/day, 9.595 hours/ns, 28.950 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.265 | 34.265 | 34.265 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11142 | 0.11142 | 0.11142 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13481 | 0.13481 | 0.13481 | 0.0 | 0.39 Other | | 0.03115 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940606 ave 940606 max 940606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940606 Ave neighs/atom = 470.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.82563895136, Press = 0.389594185345123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17475.863 -17475.863 -17560.553 -17560.553 327.75997 327.75997 31507.342 31507.342 -1074.9947 -1074.9947 89000 -17474.209 -17474.209 -17560.612 -17560.612 334.38734 334.38734 31535.168 31535.168 -3954.5267 -3954.5267 Loop time of 38.6407 on 1 procs for 1000 steps with 2000 atoms Performance: 2.236 ns/day, 10.734 hours/ns, 25.879 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.332 | 38.332 | 38.332 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10353 | 0.10353 | 0.10353 | 0.0 | 0.27 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.18674 | 0.18674 | 0.18674 | 0.0 | 0.48 Other | | 0.01839 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940730 ave 940730 max 940730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940730 Ave neighs/atom = 470.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869268489766, Press = -0.854941221966318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17474.209 -17474.209 -17560.612 -17560.612 334.38734 334.38734 31535.168 31535.168 -3954.5267 -3954.5267 90000 -17476.395 -17476.395 -17562.99 -17562.99 335.13264 335.13264 31484.662 31484.662 1093.4373 1093.4373 Loop time of 35.6461 on 1 procs for 1000 steps with 2000 atoms Performance: 2.424 ns/day, 9.902 hours/ns, 28.054 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.355 | 35.355 | 35.355 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073117 | 0.073117 | 0.073117 | 0.0 | 0.21 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17358 | 0.17358 | 0.17358 | 0.0 | 0.49 Other | | 0.04421 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939134 ave 939134 max 939134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939134 Ave neighs/atom = 469.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.842182532067, Press = -0.82182468166932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17476.395 -17476.395 -17562.99 -17562.99 335.13264 335.13264 31484.662 31484.662 1093.4373 1093.4373 91000 -17473.827 -17473.827 -17559.499 -17559.499 331.56089 331.56089 31490.046 31490.046 953.81265 953.81265 Loop time of 33.4204 on 1 procs for 1000 steps with 2000 atoms Performance: 2.585 ns/day, 9.283 hours/ns, 29.922 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.193 | 33.193 | 33.193 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083518 | 0.083518 | 0.083518 | 0.0 | 0.25 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.12585 | 0.12585 | 0.12585 | 0.0 | 0.38 Other | | 0.01801 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940718 ave 940718 max 940718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940718 Ave neighs/atom = 470.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838148055653, Press = -0.297624318732427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17473.827 -17473.827 -17559.499 -17559.499 331.56089 331.56089 31490.046 31490.046 953.81265 953.81265 92000 -17475.458 -17475.458 -17560.546 -17560.546 329.29648 329.29648 31506.474 31506.474 -863.62185 -863.62185 Loop time of 34.936 on 1 procs for 1000 steps with 2000 atoms Performance: 2.473 ns/day, 9.704 hours/ns, 28.624 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.691 | 34.691 | 34.691 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092988 | 0.092988 | 0.092988 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13369 | 0.13369 | 0.13369 | 0.0 | 0.38 Other | | 0.01784 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940060 ave 940060 max 940060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940060 Ave neighs/atom = 470.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.842971188874, Press = -0.345439043538233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17475.458 -17475.458 -17560.546 -17560.546 329.29648 329.29648 31506.474 31506.474 -863.62185 -863.62185 93000 -17472.164 -17472.164 -17559.453 -17559.453 337.81685 337.81685 31520.098 31520.098 -2118.2939 -2118.2939 Loop time of 35.8573 on 1 procs for 1000 steps with 2000 atoms Performance: 2.410 ns/day, 9.960 hours/ns, 27.888 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.594 | 35.594 | 35.594 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097199 | 0.097199 | 0.097199 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1351 | 0.1351 | 0.1351 | 0.0 | 0.38 Other | | 0.03117 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942892 ave 942892 max 942892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942892 Ave neighs/atom = 471.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.870622871394, Press = -1.05955194898336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17472.164 -17472.164 -17559.453 -17559.453 337.81685 337.81685 31520.098 31520.098 -2118.2939 -2118.2939 94000 -17475.006 -17475.006 -17560.757 -17560.757 331.86507 331.86507 31467.891 31467.891 3188.2109 3188.2109 Loop time of 39.1212 on 1 procs for 1000 steps with 2000 atoms Performance: 2.209 ns/day, 10.867 hours/ns, 25.562 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.845 | 38.845 | 38.845 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090819 | 0.090819 | 0.090819 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16745 | 0.16745 | 0.16745 | 0.0 | 0.43 Other | | 0.01809 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940530 ave 940530 max 940530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940530 Ave neighs/atom = 470.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.874487554815, Press = -0.898514336735021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17475.006 -17475.006 -17560.757 -17560.757 331.86507 331.86507 31467.891 31467.891 3188.2109 3188.2109 95000 -17475.784 -17475.784 -17562.68 -17562.68 336.29719 336.29719 31473.474 31473.474 2289.5903 2289.5903 Loop time of 37.5771 on 1 procs for 1000 steps with 2000 atoms Performance: 2.299 ns/day, 10.438 hours/ns, 26.612 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.321 | 37.321 | 37.321 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073703 | 0.073703 | 0.073703 | 0.0 | 0.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13622 | 0.13622 | 0.13622 | 0.0 | 0.36 Other | | 0.0466 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 946170 ave 946170 max 946170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946170 Ave neighs/atom = 473.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909823417097, Press = 0.189568307259556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17475.784 -17475.784 -17562.68 -17562.68 336.29719 336.29719 31473.474 31473.474 2289.5903 2289.5903 96000 -17471.259 -17471.259 -17559.929 -17559.929 343.16145 343.16145 31522.132 31522.132 -2308.6636 -2308.6636 Loop time of 36.7859 on 1 procs for 1000 steps with 2000 atoms Performance: 2.349 ns/day, 10.218 hours/ns, 27.184 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.519 | 36.519 | 36.519 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11388 | 0.11388 | 0.11388 | 0.0 | 0.31 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.13479 | 0.13479 | 0.13479 | 0.0 | 0.37 Other | | 0.01812 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942184 ave 942184 max 942184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942184 Ave neighs/atom = 471.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924280890266, Press = -0.388068590760221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17471.259 -17471.259 -17559.929 -17559.929 343.16145 343.16145 31522.132 31522.132 -2308.6636 -2308.6636 97000 -17474.782 -17474.782 -17562.094 -17562.094 337.9095 337.9095 31504.816 31504.816 -881.09929 -881.09929 Loop time of 36.1513 on 1 procs for 1000 steps with 2000 atoms Performance: 2.390 ns/day, 10.042 hours/ns, 27.662 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.864 | 35.864 | 35.864 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15979 | 0.15979 | 0.15979 | 0.0 | 0.44 Other | | 0.01785 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941490 ave 941490 max 941490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941490 Ave neighs/atom = 470.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.934423264408, Press = -0.582992989917027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17474.782 -17474.782 -17562.094 -17562.094 337.9095 337.9095 31504.816 31504.816 -881.09929 -881.09929 98000 -17476.198 -17476.198 -17560.97 -17560.97 328.07666 328.07666 31499.778 31499.778 -313.67271 -313.67271 Loop time of 37.9331 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.537 hours/ns, 26.362 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.63 | 37.63 | 37.63 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12385 | 0.12385 | 0.12385 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.42 Other | | 0.01816 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941768 ave 941768 max 941768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941768 Ave neighs/atom = 470.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.946377117186, Press = -0.620687438855262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17476.198 -17476.198 -17560.97 -17560.97 328.07666 328.07666 31499.778 31499.778 -313.67271 -313.67271 99000 -17475.154 -17475.154 -17561.631 -17561.631 334.67549 334.67549 31501.696 31501.696 -460.795 -460.795 Loop time of 35.333 on 1 procs for 1000 steps with 2000 atoms Performance: 2.445 ns/day, 9.815 hours/ns, 28.302 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.078 | 35.078 | 35.078 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090948 | 0.090948 | 0.090948 | 0.0 | 0.26 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14646 | 0.14646 | 0.14646 | 0.0 | 0.41 Other | | 0.01801 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941964 ave 941964 max 941964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941964 Ave neighs/atom = 470.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.944674439254, Press = -0.649173119274446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17475.154 -17475.154 -17561.631 -17561.631 334.67549 334.67549 31501.696 31501.696 -460.795 -460.795 100000 -17470.12 -17470.12 -17560.201 -17560.201 348.61968 348.61968 31499.074 31499.074 115.00663 115.00663 Loop time of 36.8543 on 1 procs for 1000 steps with 2000 atoms Performance: 2.344 ns/day, 10.237 hours/ns, 27.134 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.549 | 36.549 | 36.549 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088143 | 0.088143 | 0.088143 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16962 | 0.16962 | 0.16962 | 0.0 | 0.46 Other | | 0.04789 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941980 ave 941980 max 941980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941980 Ave neighs/atom = 470.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.979194697587, Press = -0.497103669543789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17470.12 -17470.12 -17560.201 -17560.201 348.61968 348.61968 31499.074 31499.074 115.00663 115.00663 101000 -17476.125 -17476.125 -17561.287 -17561.287 329.58871 329.58871 31507.141 31507.141 -993.86356 -993.86356 Loop time of 35.883 on 1 procs for 1000 steps with 2000 atoms Performance: 2.408 ns/day, 9.967 hours/ns, 27.868 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.644 | 35.644 | 35.644 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08466 | 0.08466 | 0.08466 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13586 | 0.13586 | 0.13586 | 0.0 | 0.38 Other | | 0.01839 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943872 ave 943872 max 943872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943872 Ave neighs/atom = 471.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.986032706618, Press = -0.456661496758906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17476.125 -17476.125 -17561.287 -17561.287 329.58871 329.58871 31507.141 31507.141 -993.86356 -993.86356 102000 -17474.012 -17474.012 -17561.405 -17561.405 338.21976 338.21976 31524.43 31524.43 -2869.6445 -2869.6445 Loop time of 29.2287 on 1 procs for 1000 steps with 2000 atoms Performance: 2.956 ns/day, 8.119 hours/ns, 34.213 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.005 | 29.005 | 29.005 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071109 | 0.071109 | 0.071109 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.42 Other | | 0.03096 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941314 ave 941314 max 941314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941314 Ave neighs/atom = 470.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.96821068032, Press = -0.786404701737595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17474.012 -17474.012 -17561.405 -17561.405 338.21976 338.21976 31524.43 31524.43 -2869.6445 -2869.6445 103000 -17478.042 -17478.042 -17562.402 -17562.402 326.48179 326.48179 31483.918 31483.918 1198.4925 1198.4925 Loop time of 32.877 on 1 procs for 1000 steps with 2000 atoms Performance: 2.628 ns/day, 9.133 hours/ns, 30.416 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.597 | 32.597 | 32.597 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08448 | 0.08448 | 0.08448 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1518 | 0.1518 | 0.1518 | 0.0 | 0.46 Other | | 0.04411 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942094 ave 942094 max 942094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942094 Ave neighs/atom = 471.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.943181928784, Press = -1.10420185197571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17478.042 -17478.042 -17562.402 -17562.402 326.48179 326.48179 31483.918 31483.918 1198.4925 1198.4925 104000 -17474.842 -17474.842 -17560.782 -17560.782 332.5967 332.5967 31455.092 31455.092 4489.5598 4489.5598 Loop time of 27.7352 on 1 procs for 1000 steps with 2000 atoms Performance: 3.115 ns/day, 7.704 hours/ns, 36.055 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.525 | 27.525 | 27.525 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070417 | 0.070417 | 0.070417 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.44 Other | | 0.01797 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941588 ave 941588 max 941588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941588 Ave neighs/atom = 470.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.939880222141, Press = -0.345875507571324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17474.842 -17474.842 -17560.782 -17560.782 332.5967 332.5967 31455.092 31455.092 4489.5598 4489.5598 105000 -17474.91 -17474.91 -17559.866 -17559.866 328.78519 328.78519 31491.076 31491.076 729.46801 729.46801 Loop time of 28.8231 on 1 procs for 1000 steps with 2000 atoms Performance: 2.998 ns/day, 8.006 hours/ns, 34.694 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.615 | 28.615 | 28.615 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070135 | 0.070135 | 0.070135 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12057 | 0.12057 | 0.12057 | 0.0 | 0.42 Other | | 0.01789 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944820 ave 944820 max 944820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944820 Ave neighs/atom = 472.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 31497.1883493253 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0