# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.140962809324265*${_u_distance} variable latticeconst_converted equal 3.140962809324265*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14096280932426 Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.4096 31.4096 31.4096) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000610828 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_004 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 30987.6314776899 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*1*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 30987.6314776899*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 30987.6314776899 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13442.193 -13442.193 -13507.605 -13507.605 253.15 253.15 30987.631 30987.631 2254.7213 2254.7213 1000 -13377.617 -13377.617 -13441.871 -13441.871 248.67086 248.67086 31109.68 31109.68 966.32453 966.32453 Loop time of 32.9777 on 1 procs for 1000 steps with 2000 atoms Performance: 2.620 ns/day, 9.160 hours/ns, 30.323 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.691 | 32.691 | 32.691 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11556 | 0.11556 | 0.11556 | 0.0 | 0.35 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.46 Other | | 0.01794 | | | 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: 820000 ave 820000 max 820000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820000 Ave neighs/atom = 410 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13377.617 -13377.617 -13441.871 -13441.871 248.67086 248.67086 31109.68 31109.68 966.32453 966.32453 2000 -13381.915 -13381.915 -13448.907 -13448.907 259.26629 259.26629 31149.781 31149.781 -1897.0097 -1897.0097 Loop time of 42.4314 on 1 procs for 1000 steps with 2000 atoms Performance: 2.036 ns/day, 11.787 hours/ns, 23.567 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.981 | 41.981 | 41.981 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17159 | 0.17159 | 0.17159 | 0.0 | 0.40 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.26066 | 0.26066 | 0.26066 | 0.0 | 0.61 Other | | 0.01805 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817486 ave 817486 max 817486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817486 Ave neighs/atom = 408.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13381.915 -13381.915 -13448.907 -13448.907 259.26629 259.26629 31149.781 31149.781 -1897.0097 -1897.0097 3000 -13393.946 -13393.946 -13464.291 -13464.291 272.24308 272.24308 31198.869 31198.869 -2436.819 -2436.819 Loop time of 29.6419 on 1 procs for 1000 steps with 2000 atoms Performance: 2.915 ns/day, 8.234 hours/ns, 33.736 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.28 | 29.28 | 29.28 | 0.0 | 98.78 Neigh | 0.033963 | 0.033963 | 0.033963 | 0.0 | 0.11 Comm | 0.11524 | 0.11524 | 0.11524 | 0.0 | 0.39 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.51 Other | | 0.06187 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8572 ave 8572 max 8572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815658 ave 815658 max 815658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815658 Ave neighs/atom = 407.829 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13393.946 -13393.946 -13464.291 -13464.291 272.24308 272.24308 31198.869 31198.869 -2436.819 -2436.819 4000 -13407.432 -13407.432 -13471.501 -13471.501 247.95647 247.95647 31163.064 31163.064 -431.67628 -431.67628 Loop time of 30.2914 on 1 procs for 1000 steps with 2000 atoms Performance: 2.852 ns/day, 8.414 hours/ns, 33.013 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.984 | 29.984 | 29.984 | 0.0 | 98.99 Neigh | 0.035687 | 0.035687 | 0.035687 | 0.0 | 0.12 Comm | 0.098534 | 0.098534 | 0.098534 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12919 | 0.12919 | 0.12919 | 0.0 | 0.43 Other | | 0.04366 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8509 ave 8509 max 8509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815556 ave 815556 max 815556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815556 Ave neighs/atom = 407.778 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13407.432 -13407.432 -13471.501 -13471.501 247.95647 247.95647 31163.064 31163.064 -431.67628 -431.67628 5000 -13406.24 -13406.24 -13470.96 -13470.96 250.47412 250.47412 31157.308 31157.308 941.96017 941.96017 Loop time of 29.65 on 1 procs for 1000 steps with 2000 atoms Performance: 2.914 ns/day, 8.236 hours/ns, 33.727 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.373 | 29.373 | 29.373 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12233 | 0.12233 | 0.12233 | 0.0 | 0.41 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.1367 | 0.1367 | 0.1367 | 0.0 | 0.46 Other | | 0.01772 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8511 ave 8511 max 8511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815690 ave 815690 max 815690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815690 Ave neighs/atom = 407.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.986373866254, Press = 18.6685099659485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13406.24 -13406.24 -13470.96 -13470.96 250.47412 250.47412 31157.308 31157.308 941.96017 941.96017 6000 -13405.707 -13405.707 -13469.869 -13469.869 248.31642 248.31642 31151.605 31151.605 1299.1504 1299.1504 Loop time of 29.332 on 1 procs for 1000 steps with 2000 atoms Performance: 2.946 ns/day, 8.148 hours/ns, 34.092 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.101 | 29.101 | 29.101 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084442 | 0.084442 | 0.084442 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12872 | 0.12872 | 0.12872 | 0.0 | 0.44 Other | | 0.01816 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816850 ave 816850 max 816850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816850 Ave neighs/atom = 408.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.533538529431, Press = -34.7648480765213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13405.707 -13405.707 -13469.869 -13469.869 248.31642 248.31642 31151.605 31151.605 1299.1504 1299.1504 7000 -13403.876 -13403.876 -13471.976 -13471.976 263.5552 263.5552 31192.758 31192.758 -2277.0077 -2277.0077 Loop time of 31.5884 on 1 procs for 1000 steps with 2000 atoms Performance: 2.735 ns/day, 8.775 hours/ns, 31.657 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.343 | 31.343 | 31.343 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080341 | 0.080341 | 0.080341 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.39 Other | | 0.04226 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816124 ave 816124 max 816124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816124 Ave neighs/atom = 408.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.329073091259, Press = -45.2192341843159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13403.876 -13403.876 -13471.976 -13471.976 263.5552 263.5552 31192.758 31192.758 -2277.0077 -2277.0077 8000 -13407.582 -13407.582 -13471.707 -13471.707 248.17168 248.17168 31193.079 31193.079 -2491.1635 -2491.1635 Loop time of 32.4871 on 1 procs for 1000 steps with 2000 atoms Performance: 2.660 ns/day, 9.024 hours/ns, 30.781 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.131 | 32.131 | 32.131 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15131 | 0.15131 | 0.15131 | 0.0 | 0.47 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17346 | 0.17346 | 0.17346 | 0.0 | 0.53 Other | | 0.03099 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814968 ave 814968 max 814968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814968 Ave neighs/atom = 407.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.930027918853, Press = -2.84594319283699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13407.582 -13407.582 -13471.707 -13471.707 248.17168 248.17168 31193.079 31193.079 -2491.1635 -2491.1635 9000 -13406.476 -13406.476 -13472.527 -13472.527 255.62145 255.62145 31177.772 31177.772 -889.58322 -889.58322 Loop time of 35.454 on 1 procs for 1000 steps with 2000 atoms Performance: 2.437 ns/day, 9.848 hours/ns, 28.206 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.199 | 35.199 | 35.199 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085895 | 0.085895 | 0.085895 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.43 Other | | 0.01771 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815572 ave 815572 max 815572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815572 Ave neighs/atom = 407.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.094446478821, Press = 4.77128845190161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13406.476 -13406.476 -13472.527 -13472.527 255.62145 255.62145 31177.772 31177.772 -889.58322 -889.58322 10000 -13404.431 -13404.431 -13471.559 -13471.559 259.79288 259.79288 31170.928 31170.928 -284.03075 -284.03075 Loop time of 31.5333 on 1 procs for 1000 steps with 2000 atoms Performance: 2.740 ns/day, 8.759 hours/ns, 31.713 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.225 | 31.225 | 31.225 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082254 | 0.082254 | 0.082254 | 0.0 | 0.26 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.20813 | 0.20813 | 0.20813 | 0.0 | 0.66 Other | | 0.01794 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816184 ave 816184 max 816184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816184 Ave neighs/atom = 408.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.644270327465, Press = 3.96997059579893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13404.431 -13404.431 -13471.559 -13471.559 259.79288 259.79288 31170.928 31170.928 -284.03075 -284.03075 11000 -13405.503 -13405.503 -13471.199 -13471.199 254.25027 254.25027 31153.54 31153.54 1398.8635 1398.8635 Loop time of 31.2573 on 1 procs for 1000 steps with 2000 atoms Performance: 2.764 ns/day, 8.683 hours/ns, 31.993 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.92 | 30.92 | 30.92 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12548 | 0.12548 | 0.12548 | 0.0 | 0.40 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.1531 | 0.1531 | 0.1531 | 0.0 | 0.49 Other | | 0.05885 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815358 ave 815358 max 815358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815358 Ave neighs/atom = 407.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.670553999084, Press = 2.32530516754079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13405.503 -13405.503 -13471.199 -13471.199 254.25027 254.25027 31153.54 31153.54 1398.8635 1398.8635 12000 -13405.449 -13405.449 -13471.289 -13471.289 254.80856 254.80856 31139.287 31139.287 2807.9814 2807.9814 Loop time of 31.2034 on 1 procs for 1000 steps with 2000 atoms Performance: 2.769 ns/day, 8.668 hours/ns, 32.048 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.952 | 30.952 | 30.952 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09469 | 0.09469 | 0.09469 | 0.0 | 0.30 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13874 | 0.13874 | 0.13874 | 0.0 | 0.44 Other | | 0.01776 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816918 ave 816918 max 816918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816918 Ave neighs/atom = 408.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.78367169811, Press = -3.30946693247619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13405.449 -13405.449 -13471.289 -13471.289 254.80856 254.80856 31139.287 31139.287 2807.9814 2807.9814 13000 -13405.644 -13405.644 -13471.389 -13471.389 254.44267 254.44267 31171.382 31171.382 -197.39869 -197.39869 Loop time of 29.5803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.921 ns/day, 8.217 hours/ns, 33.806 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.29 | 29.29 | 29.29 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1175 | 0.1175 | 0.1175 | 0.0 | 0.40 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14162 | 0.14162 | 0.14162 | 0.0 | 0.48 Other | | 0.03093 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816706 ave 816706 max 816706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816706 Ave neighs/atom = 408.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.81072151878, Press = -5.72265485568501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13405.644 -13405.644 -13471.389 -13471.389 254.44267 254.44267 31171.382 31171.382 -197.39869 -197.39869 14000 -13405.686 -13405.686 -13470.059 -13470.059 249.13147 249.13147 31182.143 31182.143 -1063.0501 -1063.0501 Loop time of 29.4888 on 1 procs for 1000 steps with 2000 atoms Performance: 2.930 ns/day, 8.191 hours/ns, 33.911 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.274 | 29.274 | 29.274 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066827 | 0.066827 | 0.066827 | 0.0 | 0.23 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.13033 | 0.13033 | 0.13033 | 0.0 | 0.44 Other | | 0.01728 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815826 ave 815826 max 815826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815826 Ave neighs/atom = 407.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.704028214027, Press = -2.81995291243431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13405.686 -13405.686 -13470.059 -13470.059 249.13147 249.13147 31182.143 31182.143 -1063.0501 -1063.0501 15000 -13404.191 -13404.191 -13470.257 -13470.257 255.68104 255.68104 31184.083 31184.083 -1166.4159 -1166.4159 Loop time of 27.5713 on 1 procs for 1000 steps with 2000 atoms Performance: 3.134 ns/day, 7.659 hours/ns, 36.270 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.336 | 27.336 | 27.336 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080962 | 0.080962 | 0.080962 | 0.0 | 0.29 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.13273 | 0.13273 | 0.13273 | 0.0 | 0.48 Other | | 0.02148 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815656 ave 815656 max 815656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815656 Ave neighs/atom = 407.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.646663568877, Press = 4.88740029445093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13404.191 -13404.191 -13470.257 -13470.257 255.68104 255.68104 31184.083 31184.083 -1166.4159 -1166.4159 16000 -13406.442 -13406.442 -13471.044 -13471.044 250.01446 250.01446 31142.603 31142.603 2370.1316 2370.1316 Loop time of 37.8636 on 1 procs for 1000 steps with 2000 atoms Performance: 2.282 ns/day, 10.518 hours/ns, 26.411 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.52 | 37.52 | 37.52 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099795 | 0.099795 | 0.099795 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20005 | 0.20005 | 0.20005 | 0.0 | 0.53 Other | | 0.0438 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816304 ave 816304 max 816304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816304 Ave neighs/atom = 408.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.743204564575, Press = 5.71445233662591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13406.442 -13406.442 -13471.044 -13471.044 250.01446 250.01446 31142.603 31142.603 2370.1316 2370.1316 17000 -13405.734 -13405.734 -13471.484 -13471.484 254.46058 254.46058 31152.938 31152.938 1555.1017 1555.1017 Loop time of 32.3752 on 1 procs for 1000 steps with 2000 atoms Performance: 2.669 ns/day, 8.993 hours/ns, 30.888 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.133 | 32.133 | 32.133 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068548 | 0.068548 | 0.068548 | 0.0 | 0.21 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13745 | 0.13745 | 0.13745 | 0.0 | 0.42 Other | | 0.03599 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817198 ave 817198 max 817198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817198 Ave neighs/atom = 408.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.696228335509, Press = 0.303570125633723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13405.734 -13405.734 -13471.484 -13471.484 254.46058 254.46058 31152.938 31152.938 1555.1017 1555.1017 18000 -13407.896 -13407.896 -13472.465 -13472.465 249.8883 249.8883 31158.443 31158.443 840.86393 840.86393 Loop time of 32.8145 on 1 procs for 1000 steps with 2000 atoms Performance: 2.633 ns/day, 9.115 hours/ns, 30.474 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.555 | 32.555 | 32.555 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078295 | 0.078295 | 0.078295 | 0.0 | 0.24 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16381 | 0.16381 | 0.16381 | 0.0 | 0.50 Other | | 0.01775 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816472 ave 816472 max 816472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816472 Ave neighs/atom = 408.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.793533691669, Press = -1.98066521584195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13407.896 -13407.896 -13472.465 -13472.465 249.8883 249.8883 31158.443 31158.443 840.86393 840.86393 19000 -13407.716 -13407.716 -13471.176 -13471.176 245.59783 245.59783 31164.582 31164.582 275.10727 275.10727 Loop time of 29.1483 on 1 procs for 1000 steps with 2000 atoms Performance: 2.964 ns/day, 8.097 hours/ns, 34.307 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.865 | 28.865 | 28.865 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094142 | 0.094142 | 0.094142 | 0.0 | 0.32 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15816 | 0.15816 | 0.15816 | 0.0 | 0.54 Other | | 0.03081 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816514 ave 816514 max 816514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816514 Ave neighs/atom = 408.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.806793157809, Press = -1.2662575595578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13407.716 -13407.716 -13471.176 -13471.176 245.59783 245.59783 31164.582 31164.582 275.10727 275.10727 20000 -13404.635 -13404.635 -13471.721 -13471.721 259.62967 259.62967 31190.675 31190.675 -1841.4195 -1841.4195 Loop time of 30.2803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.853 ns/day, 8.411 hours/ns, 33.025 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.986 | 29.986 | 29.986 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087467 | 0.087467 | 0.087467 | 0.0 | 0.29 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.16069 | 0.16069 | 0.16069 | 0.0 | 0.53 Other | | 0.04613 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816198 ave 816198 max 816198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816198 Ave neighs/atom = 408.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.724688154312, Press = -2.16428221250976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13404.635 -13404.635 -13471.721 -13471.721 259.62967 259.62967 31190.675 31190.675 -1841.4195 -1841.4195 21000 -13408.181 -13408.181 -13472.001 -13472.001 246.99252 246.99252 31185.434 31185.434 -1737.1387 -1737.1387 Loop time of 30.3983 on 1 procs for 1000 steps with 2000 atoms Performance: 2.842 ns/day, 8.444 hours/ns, 32.897 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.12 | 30.12 | 30.12 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094169 | 0.094169 | 0.094169 | 0.0 | 0.31 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.50 Other | | 0.0336 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815212 ave 815212 max 815212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815212 Ave neighs/atom = 407.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.713158220176, Press = 1.35999336690473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13408.181 -13408.181 -13472.001 -13472.001 246.99252 246.99252 31185.434 31185.434 -1737.1387 -1737.1387 22000 -13404.498 -13404.498 -13472.919 -13472.919 264.79379 264.79379 31159.309 31159.309 821.09686 821.09686 Loop time of 30.402 on 1 procs for 1000 steps with 2000 atoms Performance: 2.842 ns/day, 8.445 hours/ns, 32.893 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.139 | 30.139 | 30.139 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095775 | 0.095775 | 0.095775 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1486 | 0.1486 | 0.1486 | 0.0 | 0.49 Other | | 0.01886 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815674 ave 815674 max 815674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815674 Ave neighs/atom = 407.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.705702534153, Press = 1.8862529392427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13404.498 -13404.498 -13472.919 -13472.919 264.79379 264.79379 31159.309 31159.309 821.09686 821.09686 23000 -13407.924 -13407.924 -13472.482 -13472.482 249.84488 249.84488 31128.959 31128.959 3409.9451 3409.9451 Loop time of 28.2669 on 1 procs for 1000 steps with 2000 atoms Performance: 3.057 ns/day, 7.852 hours/ns, 35.377 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.982 | 27.982 | 27.982 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10829 | 0.10829 | 0.10829 | 0.0 | 0.38 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15908 | 0.15908 | 0.15908 | 0.0 | 0.56 Other | | 0.01742 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816954 ave 816954 max 816954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816954 Ave neighs/atom = 408.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.688514652257, Press = 0.101570914623009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13407.924 -13407.924 -13472.482 -13472.482 249.84488 249.84488 31128.959 31128.959 3409.9451 3409.9451 24000 -13404.888 -13404.888 -13470.706 -13470.706 254.72475 254.72475 31151.069 31151.069 1722.4543 1722.4543 Loop time of 30.3568 on 1 procs for 1000 steps with 2000 atoms Performance: 2.846 ns/day, 8.432 hours/ns, 32.942 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.05 | 30.05 | 30.05 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086738 | 0.086738 | 0.086738 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20251 | 0.20251 | 0.20251 | 0.0 | 0.67 Other | | 0.01783 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817314 ave 817314 max 817314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817314 Ave neighs/atom = 408.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.657009604946, Press = -1.36200279373067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13404.888 -13404.888 -13470.706 -13470.706 254.72475 254.72475 31151.069 31151.069 1722.4543 1722.4543 25000 -13406.364 -13406.364 -13471.581 -13471.581 252.39487 252.39487 31167.683 31167.683 83.187293 83.187293 Loop time of 29.0733 on 1 procs for 1000 steps with 2000 atoms Performance: 2.972 ns/day, 8.076 hours/ns, 34.396 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.833 | 28.833 | 28.833 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075528 | 0.075528 | 0.075528 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14661 | 0.14661 | 0.14661 | 0.0 | 0.50 Other | | 0.01769 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816832 ave 816832 max 816832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816832 Ave neighs/atom = 408.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.771038936262, Press = -1.32985096101469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13406.364 -13406.364 -13471.581 -13471.581 252.39487 252.39487 31167.683 31167.683 83.187293 83.187293 26000 -13402.223 -13402.223 -13471.312 -13471.312 267.3789 267.3789 31178.78 31178.78 -735.85285 -735.85285 Loop time of 28.9321 on 1 procs for 1000 steps with 2000 atoms Performance: 2.986 ns/day, 8.037 hours/ns, 34.564 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.687 | 28.687 | 28.687 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080927 | 0.080927 | 0.080927 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14615 | 0.14615 | 0.14615 | 0.0 | 0.51 Other | | 0.0177 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816032 ave 816032 max 816032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816032 Ave neighs/atom = 408.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.868235354055, Press = -1.53439710871253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13402.223 -13402.223 -13471.312 -13471.312 267.3789 267.3789 31178.78 31178.78 -735.85285 -735.85285 27000 -13405.817 -13405.817 -13471.806 -13471.806 255.38303 255.38303 31204.322 31204.322 -3252.1923 -3252.1923 Loop time of 33.6132 on 1 procs for 1000 steps with 2000 atoms Performance: 2.570 ns/day, 9.337 hours/ns, 29.750 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.214 | 33.214 | 33.214 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23213 | 0.23213 | 0.23213 | 0.0 | 0.69 Other | | 0.01778 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8461 ave 8461 max 8461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816118 ave 816118 max 816118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816118 Ave neighs/atom = 408.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.901755850062, Press = -1.09603365085538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13405.817 -13405.817 -13471.806 -13471.806 255.38303 255.38303 31204.322 31204.322 -3252.1923 -3252.1923 28000 -13409.897 -13409.897 -13473.183 -13473.183 244.92223 244.92223 31188.989 31188.989 -2183.0243 -2183.0243 Loop time of 26.1044 on 1 procs for 1000 steps with 2000 atoms Performance: 3.310 ns/day, 7.251 hours/ns, 38.308 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.88 | 25.88 | 25.88 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081954 | 0.081954 | 0.081954 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.47 Other | | 0.02067 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815378 ave 815378 max 815378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815378 Ave neighs/atom = 407.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.88935256044, Press = 0.499860760143403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13409.897 -13409.897 -13473.183 -13473.183 244.92223 244.92223 31188.989 31188.989 -2183.0243 -2183.0243 29000 -13405.192 -13405.192 -13469.525 -13469.525 248.97679 248.97679 31172.971 31172.971 -161.97118 -161.97118 Loop time of 30.0015 on 1 procs for 1000 steps with 2000 atoms Performance: 2.880 ns/day, 8.334 hours/ns, 33.332 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.751 | 29.751 | 29.751 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 0.36 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12668 | 0.12668 | 0.12668 | 0.0 | 0.42 Other | | 0.01751 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815384 ave 815384 max 815384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815384 Ave neighs/atom = 407.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.817830203293, Press = 1.0379457367749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13405.192 -13405.192 -13469.525 -13469.525 248.97679 248.97679 31172.971 31172.971 -161.97118 -161.97118 30000 -13408.74 -13408.74 -13473.098 -13473.098 249.07243 249.07243 31152.68 31152.68 1248.5015 1248.5015 Loop time of 31.1976 on 1 procs for 1000 steps with 2000 atoms Performance: 2.769 ns/day, 8.666 hours/ns, 32.054 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.924 | 30.924 | 30.924 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11284 | 0.11284 | 0.11284 | 0.0 | 0.36 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.14341 | 0.14341 | 0.14341 | 0.0 | 0.46 Other | | 0.01773 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815970 ave 815970 max 815970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815970 Ave neighs/atom = 407.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.760469787705, Press = 0.102814450112496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13408.74 -13408.74 -13473.098 -13473.098 249.07243 249.07243 31152.68 31152.68 1248.5015 1248.5015 31000 -13405.442 -13405.442 -13470.746 -13470.746 252.73261 252.73261 31153.566 31153.566 1473.3256 1473.3256 Loop time of 28.5899 on 1 procs for 1000 steps with 2000 atoms Performance: 3.022 ns/day, 7.942 hours/ns, 34.977 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.302 | 28.302 | 28.302 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10602 | 0.10602 | 0.10602 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16471 | 0.16471 | 0.16471 | 0.0 | 0.58 Other | | 0.01741 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816650 ave 816650 max 816650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816650 Ave neighs/atom = 408.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.756859885184, Press = -0.955110741821052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13405.442 -13405.442 -13470.746 -13470.746 252.73261 252.73261 31153.566 31153.566 1473.3256 1473.3256 32000 -13403.953 -13403.953 -13471.498 -13471.498 261.40463 261.40463 31167.232 31167.232 227.09305 227.09305 Loop time of 30.9739 on 1 procs for 1000 steps with 2000 atoms Performance: 2.789 ns/day, 8.604 hours/ns, 32.285 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.676 | 30.676 | 30.676 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08092 | 0.08092 | 0.08092 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.19971 | 0.19971 | 0.19971 | 0.0 | 0.64 Other | | 0.01773 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816392 ave 816392 max 816392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816392 Ave neighs/atom = 408.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.790385521833, Press = -1.11721248891935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13403.953 -13403.953 -13471.498 -13471.498 261.40463 261.40463 31167.232 31167.232 227.09305 227.09305 33000 -13406.98 -13406.98 -13471.974 -13471.974 251.53482 251.53482 31188.623 31188.623 -1885.6033 -1885.6033 Loop time of 31.3093 on 1 procs for 1000 steps with 2000 atoms Performance: 2.760 ns/day, 8.697 hours/ns, 31.939 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.019 | 31.019 | 31.019 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10721 | 0.10721 | 0.10721 | 0.0 | 0.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16483 | 0.16483 | 0.16483 | 0.0 | 0.53 Other | | 0.01773 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816432 ave 816432 max 816432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816432 Ave neighs/atom = 408.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.887058802401, Press = -1.75260907530062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13406.98 -13406.98 -13471.974 -13471.974 251.53482 251.53482 31188.623 31188.623 -1885.6033 -1885.6033 34000 -13404.375 -13404.375 -13470.607 -13470.607 256.32459 256.32459 31218.093 31218.093 -4415.4606 -4415.4606 Loop time of 29.1429 on 1 procs for 1000 steps with 2000 atoms Performance: 2.965 ns/day, 8.095 hours/ns, 34.314 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.886 | 28.886 | 28.886 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095587 | 0.095587 | 0.095587 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14333 | 0.14333 | 0.14333 | 0.0 | 0.49 Other | | 0.01744 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815644 ave 815644 max 815644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815644 Ave neighs/atom = 407.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.938743182623, Press = 0.0561476964825018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13404.375 -13404.375 -13470.607 -13470.607 256.32459 256.32459 31218.093 31218.093 -4415.4606 -4415.4606 35000 -13412.477 -13412.477 -13474.257 -13474.257 239.09629 239.09629 31172.383 31172.383 -833.09346 -833.09346 Loop time of 24.8966 on 1 procs for 1000 steps with 2000 atoms Performance: 3.470 ns/day, 6.916 hours/ns, 40.166 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.64 | 24.64 | 24.64 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080818 | 0.080818 | 0.080818 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14561 | 0.14561 | 0.14561 | 0.0 | 0.58 Other | | 0.03059 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814708 ave 814708 max 814708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814708 Ave neighs/atom = 407.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934323447293, Press = 1.036200520612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13412.477 -13412.477 -13474.257 -13474.257 239.09629 239.09629 31172.383 31172.383 -833.09346 -833.09346 36000 -13406.11 -13406.11 -13473.685 -13473.685 261.52458 261.52458 31169.429 31169.429 -313.96865 -313.96865 Loop time of 29.9828 on 1 procs for 1000 steps with 2000 atoms Performance: 2.882 ns/day, 8.329 hours/ns, 33.352 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.721 | 29.721 | 29.721 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096101 | 0.096101 | 0.096101 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.49 Other | | 0.01758 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816038 ave 816038 max 816038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816038 Ave neighs/atom = 408.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.847320175508, Press = 0.254904295465468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13406.11 -13406.11 -13473.685 -13473.685 261.52458 261.52458 31169.429 31169.429 -313.96865 -313.96865 37000 -13402.367 -13402.367 -13469.777 -13469.777 260.88399 260.88399 31156.812 31156.812 1417.5084 1417.5084 Loop time of 28.3885 on 1 procs for 1000 steps with 2000 atoms Performance: 3.043 ns/day, 7.886 hours/ns, 35.226 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.13 | 28.13 | 28.13 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094226 | 0.094226 | 0.094226 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14656 | 0.14656 | 0.14656 | 0.0 | 0.52 Other | | 0.01799 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816134 ave 816134 max 816134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816134 Ave neighs/atom = 408.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.909680409239, Press = 0.0182860092584135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13402.367 -13402.367 -13469.777 -13469.777 260.88399 260.88399 31156.812 31156.812 1417.5084 1417.5084 38000 -13406.296 -13406.296 -13471.372 -13471.372 251.84855 251.84855 31162.168 31162.168 677.05843 677.05843 Loop time of 24.8295 on 1 procs for 1000 steps with 2000 atoms Performance: 3.480 ns/day, 6.897 hours/ns, 40.275 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.598 | 24.598 | 24.598 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096076 | 0.096076 | 0.096076 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11825 | 0.11825 | 0.11825 | 0.0 | 0.48 Other | | 0.01708 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816568 ave 816568 max 816568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816568 Ave neighs/atom = 408.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.882117057057, Press = -1.12702503193561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13406.296 -13406.296 -13471.372 -13471.372 251.84855 251.84855 31162.168 31162.168 677.05843 677.05843 39000 -13407.197 -13407.197 -13473.117 -13473.117 255.11758 255.11758 31190.396 31190.396 -2159.7813 -2159.7813 Loop time of 25.0924 on 1 procs for 1000 steps with 2000 atoms Performance: 3.443 ns/day, 6.970 hours/ns, 39.853 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.889 | 24.889 | 24.889 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067314 | 0.067314 | 0.067314 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11873 | 0.11873 | 0.11873 | 0.0 | 0.47 Other | | 0.01757 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816386 ave 816386 max 816386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816386 Ave neighs/atom = 408.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.858864290113, Press = -1.82799594790273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13407.197 -13407.197 -13473.117 -13473.117 255.11758 255.11758 31190.396 31190.396 -2159.7813 -2159.7813 40000 -13403.815 -13403.815 -13470.987 -13470.987 259.96391 259.96391 31184.789 31184.789 -1240.3362 -1240.3362 Loop time of 28.1407 on 1 procs for 1000 steps with 2000 atoms Performance: 3.070 ns/day, 7.817 hours/ns, 35.536 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.892 | 27.892 | 27.892 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091508 | 0.091508 | 0.091508 | 0.0 | 0.33 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.13981 | 0.13981 | 0.13981 | 0.0 | 0.50 Other | | 0.01732 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815490 ave 815490 max 815490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815490 Ave neighs/atom = 407.745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.861790735783, Press = -0.180860183016732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13403.815 -13403.815 -13470.987 -13470.987 259.96391 259.96391 31184.789 31184.789 -1240.3362 -1240.3362 41000 -13406.526 -13406.526 -13471.823 -13471.823 252.70718 252.70718 31180.648 31180.648 -1117.6377 -1117.6377 Loop time of 23.4198 on 1 procs for 1000 steps with 2000 atoms Performance: 3.689 ns/day, 6.506 hours/ns, 42.699 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.213 | 23.213 | 23.213 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067227 | 0.067227 | 0.067227 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.52 Other | | 0.01738 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816070 ave 816070 max 816070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816070 Ave neighs/atom = 408.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881008394194, Press = 0.0213879992983967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13406.526 -13406.526 -13471.823 -13471.823 252.70718 252.70718 31180.648 31180.648 -1117.6377 -1117.6377 42000 -13405.011 -13405.011 -13471.145 -13471.145 255.94547 255.94547 31172.643 31172.643 -145.65897 -145.65897 Loop time of 28.2028 on 1 procs for 1000 steps with 2000 atoms Performance: 3.064 ns/day, 7.834 hours/ns, 35.457 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.943 | 27.943 | 27.943 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081433 | 0.081433 | 0.081433 | 0.0 | 0.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.16054 | 0.16054 | 0.16054 | 0.0 | 0.57 Other | | 0.01734 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815816 ave 815816 max 815816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815816 Ave neighs/atom = 407.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.95483859958, Press = 0.300003536365182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13405.011 -13405.011 -13471.145 -13471.145 255.94547 255.94547 31172.643 31172.643 -145.65897 -145.65897 43000 -13403.913 -13403.913 -13470.251 -13470.251 256.73597 256.73597 31159.963 31159.963 999.50815 999.50815 Loop time of 34.1905 on 1 procs for 1000 steps with 2000 atoms Performance: 2.527 ns/day, 9.497 hours/ns, 29.248 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.886 | 33.886 | 33.886 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10498 | 0.10498 | 0.10498 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15825 | 0.15825 | 0.15825 | 0.0 | 0.46 Other | | 0.04173 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816020 ave 816020 max 816020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816020 Ave neighs/atom = 408.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.98244263014, Press = 0.639680573541491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13403.913 -13403.913 -13470.251 -13470.251 256.73597 256.73597 31159.963 31159.963 999.50815 999.50815 44000 -13406.077 -13406.077 -13470.817 -13470.817 250.55191 250.55191 31125.336 31125.336 4103.9213 4103.9213 Loop time of 29.2155 on 1 procs for 1000 steps with 2000 atoms Performance: 2.957 ns/day, 8.115 hours/ns, 34.228 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.982 | 28.982 | 28.982 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07682 | 0.07682 | 0.07682 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13237 | 0.13237 | 0.13237 | 0.0 | 0.45 Other | | 0.02449 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816268 ave 816268 max 816268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816268 Ave neighs/atom = 408.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.98274607491, Press = -0.329344297588608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13406.077 -13406.077 -13470.817 -13470.817 250.55191 250.55191 31125.336 31125.336 4103.9213 4103.9213 45000 -13408.322 -13408.322 -13473.043 -13473.043 250.4746 250.4746 31151.275 31151.275 1300.733 1300.733 Loop time of 25.557 on 1 procs for 1000 steps with 2000 atoms Performance: 3.381 ns/day, 7.099 hours/ns, 39.128 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.351 | 25.351 | 25.351 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067433 | 0.067433 | 0.067433 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12 | 0.12 | 0.12 | 0.0 | 0.47 Other | | 0.01841 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817502 ave 817502 max 817502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817502 Ave neighs/atom = 408.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.967016044739, Press = -1.22016777131679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13408.322 -13408.322 -13473.043 -13473.043 250.4746 250.4746 31151.275 31151.275 1300.733 1300.733 46000 -13406.014 -13406.014 -13470.73 -13470.73 250.4587 250.4587 31178.382 31178.382 -761.04039 -761.04039 Loop time of 27.7044 on 1 procs for 1000 steps with 2000 atoms Performance: 3.119 ns/day, 7.696 hours/ns, 36.095 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.469 | 27.469 | 27.469 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081413 | 0.081413 | 0.081413 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13619 | 0.13619 | 0.13619 | 0.0 | 0.49 Other | | 0.01769 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816500 ave 816500 max 816500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816500 Ave neighs/atom = 408.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.901492554695, Press = -0.742792570594779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13406.014 -13406.014 -13470.73 -13470.73 250.4587 250.4587 31178.382 31178.382 -761.04039 -761.04039 47000 -13406.663 -13406.663 -13473.21 -13473.21 257.54544 257.54544 31196.084 31196.084 -2593.6031 -2593.6031 Loop time of 28.7612 on 1 procs for 1000 steps with 2000 atoms Performance: 3.004 ns/day, 7.989 hours/ns, 34.769 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.49 | 28.49 | 28.49 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10768 | 0.10768 | 0.10768 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12027 | 0.12027 | 0.12027 | 0.0 | 0.42 Other | | 0.04367 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815586 ave 815586 max 815586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815586 Ave neighs/atom = 407.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.919244884663, Press = -0.313423129823806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13406.663 -13406.663 -13473.21 -13473.21 257.54544 257.54544 31196.084 31196.084 -2593.6031 -2593.6031 48000 -13401.895 -13401.895 -13469.771 -13469.771 262.68836 262.68836 31177.984 31177.984 -555.05028 -555.05028 Loop time of 24.5412 on 1 procs for 1000 steps with 2000 atoms Performance: 3.521 ns/day, 6.817 hours/ns, 40.748 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.332 | 24.332 | 24.332 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069035 | 0.069035 | 0.069035 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.50 Other | | 0.01789 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815204 ave 815204 max 815204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815204 Ave neighs/atom = 407.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.970755400644, Press = 0.373658882165501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13401.895 -13401.895 -13469.771 -13469.771 262.68836 262.68836 31177.984 31177.984 -555.05028 -555.05028 49000 -13406.724 -13406.724 -13470.616 -13470.616 247.2699 247.2699 31155.747 31155.747 1363.5123 1363.5123 Loop time of 24.1558 on 1 procs for 1000 steps with 2000 atoms Performance: 3.577 ns/day, 6.710 hours/ns, 41.398 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.937 | 23.937 | 23.937 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068501 | 0.068501 | 0.068501 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13255 | 0.13255 | 0.13255 | 0.0 | 0.55 Other | | 0.0179 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815560 ave 815560 max 815560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815560 Ave neighs/atom = 407.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.998024066531, Press = 0.481945630519387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13406.724 -13406.724 -13470.616 -13470.616 247.2699 247.2699 31155.747 31155.747 1363.5123 1363.5123 50000 -13408.878 -13408.878 -13473.068 -13473.068 248.42116 248.42116 31122.019 31122.019 4024.9784 4024.9784 Loop time of 23.695 on 1 procs for 1000 steps with 2000 atoms Performance: 3.646 ns/day, 6.582 hours/ns, 42.203 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.478 | 23.478 | 23.478 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080481 | 0.080481 | 0.080481 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11912 | 0.11912 | 0.11912 | 0.0 | 0.50 Other | | 0.01763 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816862 ave 816862 max 816862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816862 Ave neighs/atom = 408.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.012342968362, Press = -0.411917909440913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13408.878 -13408.878 -13473.068 -13473.068 248.42116 248.42116 31122.019 31122.019 4024.9784 4024.9784 51000 -13405.331 -13405.331 -13471.258 -13471.258 255.14675 255.14675 31171.085 31171.085 -65.473305 -65.473305 Loop time of 23.33 on 1 procs for 1000 steps with 2000 atoms Performance: 3.703 ns/day, 6.481 hours/ns, 42.863 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.114 | 23.114 | 23.114 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067307 | 0.067307 | 0.067307 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13123 | 0.13123 | 0.13123 | 0.0 | 0.56 Other | | 0.01757 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817096 ave 817096 max 817096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817096 Ave neighs/atom = 408.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.980015724821, Press = -1.50622770111424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13405.331 -13405.331 -13471.258 -13471.258 255.14675 255.14675 31171.085 31171.085 -65.473305 -65.473305 52000 -13408.338 -13408.338 -13472.902 -13472.902 249.86718 249.86718 31185.926 31185.926 -1791.0772 -1791.0772 Loop time of 23.8031 on 1 procs for 1000 steps with 2000 atoms Performance: 3.630 ns/day, 6.612 hours/ns, 42.011 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.582 | 23.582 | 23.582 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082603 | 0.082603 | 0.082603 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12076 | 0.12076 | 0.12076 | 0.0 | 0.51 Other | | 0.01727 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816354 ave 816354 max 816354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816354 Ave neighs/atom = 408.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.935164996656, Press = -0.359031170729215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13408.338 -13408.338 -13472.902 -13472.902 249.86718 249.86718 31185.926 31185.926 -1791.0772 -1791.0772 53000 -13405.131 -13405.131 -13469.071 -13469.071 247.45215 247.45215 31185.813 31185.813 -1165.3456 -1165.3456 Loop time of 24.1678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.575 ns/day, 6.713 hours/ns, 41.377 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.96 | 23.96 | 23.96 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068894 | 0.068894 | 0.068894 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.50 Other | | 0.01756 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815726 ave 815726 max 815726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815726 Ave neighs/atom = 407.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.914518888375, Press = 0.0599797054585776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13405.131 -13405.131 -13469.071 -13469.071 247.45215 247.45215 31185.813 31185.813 -1165.3456 -1165.3456 54000 -13408.452 -13408.452 -13471.854 -13471.854 245.37226 245.37226 31177.548 31177.548 -799.42705 -799.42705 Loop time of 23.9339 on 1 procs for 1000 steps with 2000 atoms Performance: 3.610 ns/day, 6.648 hours/ns, 41.782 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.726 | 23.726 | 23.726 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070205 | 0.070205 | 0.070205 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.1203 | 0.1203 | 0.1203 | 0.0 | 0.50 Other | | 0.01773 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815598 ave 815598 max 815598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815598 Ave neighs/atom = 407.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.877055928881, Press = 0.609445594666144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13408.452 -13408.452 -13471.854 -13471.854 245.37226 245.37226 31177.548 31177.548 -799.42705 -799.42705 55000 -13407.036 -13407.036 -13471.131 -13471.131 248.05569 248.05569 31153.64 31153.64 1320.8039 1320.8039 Loop time of 23.42 on 1 procs for 1000 steps with 2000 atoms Performance: 3.689 ns/day, 6.506 hours/ns, 42.699 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.213 | 23.213 | 23.213 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068723 | 0.068723 | 0.068723 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.52 Other | | 0.0177 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816044 ave 816044 max 816044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816044 Ave neighs/atom = 408.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.905260471619, Press = 0.751765241687564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13407.036 -13407.036 -13471.131 -13471.131 248.05569 248.05569 31153.64 31153.64 1320.8039 1320.8039 56000 -13404.752 -13404.752 -13470.493 -13470.493 254.42609 254.42609 31127.679 31127.679 4041.5394 4041.5394 Loop time of 23.5793 on 1 procs for 1000 steps with 2000 atoms Performance: 3.664 ns/day, 6.550 hours/ns, 42.410 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.363 | 23.363 | 23.363 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079823 | 0.079823 | 0.079823 | 0.0 | 0.34 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.11846 | 0.11846 | 0.11846 | 0.0 | 0.50 Other | | 0.01754 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816380 ave 816380 max 816380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816380 Ave neighs/atom = 408.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.932732551959, Press = 0.144520779693853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13404.752 -13404.752 -13470.493 -13470.493 254.42609 254.42609 31127.679 31127.679 4041.5394 4041.5394 57000 -13404.659 -13404.659 -13470.356 -13470.356 254.25159 254.25159 31155.91 31155.91 1300.6655 1300.6655 Loop time of 25.018 on 1 procs for 1000 steps with 2000 atoms Performance: 3.454 ns/day, 6.949 hours/ns, 39.971 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.797 | 24.797 | 24.797 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082196 | 0.082196 | 0.082196 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.48 Other | | 0.01753 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817630 ave 817630 max 817630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817630 Ave neighs/atom = 408.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.927827201893, Press = -0.749183549320806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13404.659 -13404.659 -13470.356 -13470.356 254.25159 254.25159 31155.91 31155.91 1300.6655 1300.6655 58000 -13406.705 -13406.705 -13471.446 -13471.446 250.55307 250.55307 31169.926 31169.926 -115.51843 -115.51843 Loop time of 27.797 on 1 procs for 1000 steps with 2000 atoms Performance: 3.108 ns/day, 7.721 hours/ns, 35.975 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.541 | 27.541 | 27.541 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10467 | 0.10467 | 0.10467 | 0.0 | 0.38 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13323 | 0.13323 | 0.13323 | 0.0 | 0.48 Other | | 0.01763 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816076 ave 816076 max 816076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816076 Ave neighs/atom = 408.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.973107994805, Press = -0.226948551031001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13406.705 -13406.705 -13471.446 -13471.446 250.55307 250.55307 31169.926 31169.926 -115.51843 -115.51843 59000 -13404.069 -13404.069 -13469.625 -13469.625 253.70792 253.70792 31175.679 31175.679 -267.36575 -267.36575 Loop time of 23.7775 on 1 procs for 1000 steps with 2000 atoms Performance: 3.634 ns/day, 6.605 hours/ns, 42.056 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.571 | 23.571 | 23.571 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068031 | 0.068031 | 0.068031 | 0.0 | 0.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.51 Other | | 0.01763 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816238 ave 816238 max 816238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816238 Ave neighs/atom = 408.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 31168.964664708 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0