# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.63133816421032*${_u_distance} variable latticeconst_converted equal 3.63133816421032*1 lattice diamond ${latticeconst_converted} lattice diamond 3.63133816421032 Lattice spacing in x,y,z = 3.63134 3.63134 3.63134 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3134 36.3134 36.3134) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.013423 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXXAXFvRD/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXAXFvRD/ffield.reax.rdx C Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXAXFvRD/ffield.reax.rdx with DATE: 2010-02-19 fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47885.0650708879 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47885.0650708879/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47885.0650708879/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47885.0650708879/(1*1*${_u_distance}) variable V0_metal equal 47885.0650708879/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47885.0650708879*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47885.0650708879 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1000 timestep ${timestep_converted} timestep 1 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*0.986923266716013 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1000 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/23.0605480120695 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/23.0605480120695 variable T_metal equal temp/${_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/0.986923266716013 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 1627 | 1627 | 1627 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1620131.2 -70255.536 -1628074.6 -70599.997 333.15 333.15 47885.065 47885.065 7588.9345 7689.4878 1000 -1593779.9 -69112.838 -1610960.3 -69857.851 720.54887 720.54887 47437.243 47437.243 -6080.8255 -6161.3964 Loop time of 3128.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 869.062 hours/ns, 0.320 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2054.2 | 2054.2 | 2054.2 | 0.0 | 65.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52895 | 0.52895 | 0.52895 | 0.0 | 0.02 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 1073.8 | 1073.8 | 1073.8 | 0.0 | 34.32 Other | | 0.09288 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.42028e+06 ave 6.42028e+06 max 6.42028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6420279 Ave neighs/atom = 802.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1593779.9 -69112.838 -1610960.3 -69857.851 720.54887 720.54887 47437.243 47437.243 -6080.8255 -6161.3964 2000 -1597106.7 -69257.101 -1612469.3 -69923.287 644.31084 644.31084 47447.313 47447.313 -30540.645 -30945.309 Loop time of 3145.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 873.789 hours/ns, 0.318 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2056.1 | 2056.1 | 2056.1 | 0.0 | 65.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41271 | 0.41271 | 0.41271 | 0.0 | 0.01 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 1089.1 | 1089.1 | 1089.1 | 0.0 | 34.62 Other | | 0.07727 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.50021e+06 ave 6.50021e+06 max 6.50021e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6500211 Ave neighs/atom = 812.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1597106.7 -69257.101 -1612469.3 -69923.287 644.31084 644.31084 47447.313 47447.313 -30540.645 -30945.309 3000 -1601493.9 -69447.347 -1614983.3 -70032.304 565.74852 565.74852 47447.438 47447.438 5695.3926 5770.8566 Loop time of 3086.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 857.470 hours/ns, 0.324 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2019.5 | 2019.5 | 2019.5 | 0.0 | 65.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39503 | 0.39503 | 0.39503 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 1066.9 | 1066.9 | 1066.9 | 0.0 | 34.56 Other | | 0.0955 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49621e+06 ave 6.49621e+06 max 6.49621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6496214 Ave neighs/atom = 812.027 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1601493.9 -69447.347 -1614983.3 -70032.304 565.74852 565.74852 47447.438 47447.438 5695.3926 5770.8566 4000 -1602970.8 -69511.394 -1615737.7 -70065.019 535.4461 535.4461 47422.527 47422.527 12335.312 12498.755 Loop time of 3089.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 858.136 hours/ns, 0.324 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2023.8 | 2023.8 | 2023.8 | 0.0 | 65.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49463 | 0.49463 | 0.49463 | 0.0 | 0.02 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 1065 | 1065 | 1065 | 0.0 | 34.47 Other | | 0.09045 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4953e+06 ave 6.4953e+06 max 6.4953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6495297 Ave neighs/atom = 811.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1602970.8 -69511.394 -1615737.7 -70065.019 535.4461 535.4461 47422.527 47422.527 12335.312 12498.755 5000 -1603427.8 -69531.211 -1616082.2 -70079.956 530.72505 530.72505 47429.809 47429.809 8538.9799 8652.1214 Loop time of 3100.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 861.176 hours/ns, 0.323 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2034.3 | 2034.3 | 2034.3 | 0.0 | 65.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39909 | 0.39909 | 0.39909 | 0.0 | 0.01 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 1065.5 | 1065.5 | 1065.5 | 0.0 | 34.37 Other | | 0.1021 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49711e+06 ave 6.49711e+06 max 6.49711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6497112 Ave neighs/atom = 812.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 527.426128335672, Press = 3531.33113366253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1603427.8 -69531.211 -1616082.2 -70079.956 530.72505 530.72505 47429.809 47429.809 8538.9799 8652.1214 6000 -1604646 -69584.034 -1616786.7 -70110.508 509.18529 509.18529 47426.739 47426.739 19512.648 19771.19 Loop time of 3120.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 866.937 hours/ns, 0.320 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2045.6 | 2045.6 | 2045.6 | 0.0 | 65.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46554 | 0.46554 | 0.46554 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 1074.8 | 1074.8 | 1074.8 | 0.0 | 34.44 Other | | 0.1461 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49527e+06 ave 6.49527e+06 max 6.49527e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6495266 Ave neighs/atom = 811.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 517.618329320194, Press = 235.744701129275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1604646 -69584.034 -1616786.7 -70110.508 509.18529 509.18529 47426.739 47426.739 19512.648 19771.19 7000 -1605063.2 -69602.129 -1616897.3 -70115.304 496.32381 496.32381 47428.895 47428.895 47282.611 47909.105 Loop time of 3127.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 868.775 hours/ns, 0.320 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2050.2 | 2050.2 | 2050.2 | 0.0 | 65.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46162 | 0.46162 | 0.46162 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 1076.8 | 1076.8 | 1076.8 | 0.0 | 34.43 Other | | 0.1128 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.495e+06 ave 6.495e+06 max 6.495e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494995 Ave neighs/atom = 811.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 511.498956830447, Press = 88.5533033165398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1605063.2 -69602.129 -1616897.3 -70115.304 496.32381 496.32381 47428.895 47428.895 47282.611 47909.105 8000 -1605971.5 -69641.516 -1617441 -70138.878 481.03043 481.03043 47431.103 47431.103 3943.6775 3995.9312 Loop time of 3107.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 863.169 hours/ns, 0.322 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2042.7 | 2042.7 | 2042.7 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46356 | 0.46356 | 0.46356 | 0.0 | 0.01 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 1064.1 | 1064.1 | 1064.1 | 0.0 | 34.24 Other | | 0.1299 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49515e+06 ave 6.49515e+06 max 6.49515e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6495146 Ave neighs/atom = 811.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 505.498811921852, Press = -141.946444238566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1605971.5 -69641.516 -1617441 -70138.878 481.03043 481.03043 47431.103 47431.103 3943.6775 3995.9312 9000 -1605694.1 -69629.484 -1617233.9 -70129.901 483.98397 483.98397 47432.515 47432.515 31.264927 31.679188 Loop time of 29173.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.003 ns/day, 8103.686 hours/ns, 0.034 timesteps/s 9.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25777 | 25777 | 25777 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.0951 | 6.0951 | 6.0951 | 0.0 | 0.02 Output | 0.004297 | 0.004297 | 0.004297 | 0.0 | 0.00 Modify | 3379.6 | 3379.6 | 3379.6 | 0.0 | 11.58 Other | | 10.65 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49474e+06 ave 6.49474e+06 max 6.49474e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494736 Ave neighs/atom = 811.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 501.001014229756, Press = -180.378047219149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1605694.1 -69629.484 -1617233.9 -70129.901 483.98397 483.98397 47432.515 47432.515 31.264929 31.679189 10000 -1606146.2 -69649.092 -1617384.5 -70136.428 471.33329 471.33329 47432.019 47432.019 28000.107 28371.108 Loop time of 52783.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.002 ns/day, 14662.177 hours/ns, 0.019 timesteps/s 6.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47405 | 47405 | 47405 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 11.683 | 11.683 | 11.683 | 0.0 | 0.02 Output | 0.002547 | 0.002547 | 0.002547 | 0.0 | 0.00 Modify | 5348.7 | 5348.7 | 5348.7 | 0.0 | 10.13 Other | | 18.92 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49491e+06 ave 6.49491e+06 max 6.49491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494912 Ave neighs/atom = 811.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 496.307162544913, Press = -139.593146134283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1606146.2 -69649.092 -1617384.5 -70136.428 471.33329 471.33329 47432.019 47432.019 28000.107 28371.108 11000 -1606666.2 -69671.642 -1617916.7 -70159.507 471.84546 471.84546 47421.777 47421.777 13306.694 13483.008 Loop time of 59511.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.001 ns/day, 16530.990 hours/ns, 0.017 timesteps/s 5.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53450 | 53450 | 53450 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 12.952 | 12.952 | 12.952 | 0.0 | 0.02 Output | 0.0017762 | 0.0017762 | 0.0017762 | 0.0 | 0.00 Modify | 6026.5 | 6026.5 | 6026.5 | 0.0 | 10.13 Other | | 22.4 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49322e+06 ave 6.49322e+06 max 6.49322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493217 Ave neighs/atom = 811.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 492.712598484107, Press = -147.023945826826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1606666.2 -69671.642 -1617916.7 -70159.507 471.84546 471.84546 47421.777 47421.777 13306.694 13483.008 12000 -1606722.6 -69674.085 -1617940.5 -70160.54 470.48066 470.48066 47445.693 47445.693 -46152.928 -46764.454 Loop time of 64147 on 1 procs for 1000 steps with 8000 atoms Performance: 0.001 ns/day, 17818.617 hours/ns, 0.016 timesteps/s 5.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58075 | 58075 | 58075 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 12.958 | 12.958 | 12.958 | 0.0 | 0.02 Output | 0.005986 | 0.005986 | 0.005986 | 0.0 | 0.00 Modify | 6037.2 | 6037.2 | 6037.2 | 0.0 | 9.41 Other | | 22.14 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49489e+06 ave 6.49489e+06 max 6.49489e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494889 Ave neighs/atom = 811.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 488.800976326418, Press = -177.103216911218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1606722.6 -69674.085 -1617940.5 -70160.54 470.48066 470.48066 47445.693 47445.693 -46152.928 -46764.454 13000 -1607096.1 -69690.282 -1618087.2 -70166.899 460.96642 460.96642 47436.123 47436.123 -41240.533 -41786.97 Loop time of 16666.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.005 ns/day, 4629.481 hours/ns, 0.060 timesteps/s 13.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14538 | 14538 | 14538 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.4962 | 3.4962 | 3.4962 | 0.0 | 0.02 Output | 0.003299 | 0.003299 | 0.003299 | 0.0 | 0.00 Modify | 2118.8 | 2118.8 | 2118.8 | 0.0 | 12.71 Other | | 5.432 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49211e+06 ave 6.49211e+06 max 6.49211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492111 Ave neighs/atom = 811.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 486.247942260827, Press = -336.686094403268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1607096.1 -69690.282 -1618087.2 -70166.899 460.96642 460.96642 47436.123 47436.123 -41240.533 -41786.97 14000 -1607108.7 -69690.829 -1618202 -70171.881 465.25554 465.25554 47435.653 47435.653 -9512.4919 -9638.5324 Loop time of 2739.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 761.029 hours/ns, 0.365 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1832.3 | 1832.3 | 1832.3 | 0.0 | 66.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40015 | 0.40015 | 0.40015 | 0.0 | 0.01 Output | 0.007225 | 0.007225 | 0.007225 | 0.0 | 0.00 Modify | 906.85 | 906.85 | 906.85 | 0.0 | 33.10 Other | | 0.1304 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49323e+06 ave 6.49323e+06 max 6.49323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493226 Ave neighs/atom = 811.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 483.512961459156, Press = -285.639921909438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1607108.7 -69690.829 -1618202 -70171.881 465.25554 465.25554 47435.653 47435.653 -9512.4919 -9638.5324 15000 -1607143.4 -69692.333 -1618302.1 -70176.22 467.99798 467.99798 47431.743 47431.743 7481.9196 7581.0551 Loop time of 2770.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 769.457 hours/ns, 0.361 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1854.7 | 1854.7 | 1854.7 | 0.0 | 66.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44052 | 0.44052 | 0.44052 | 0.0 | 0.02 Output | 0.0069468 | 0.0069468 | 0.0069468 | 0.0 | 0.00 Modify | 914.73 | 914.73 | 914.73 | 0.0 | 33.02 Other | | 0.1312 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49349e+06 ave 6.49349e+06 max 6.49349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493489 Ave neighs/atom = 811.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 481.268657425443, Press = -118.35687538304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1607143.4 -69692.333 -1618302.1 -70176.22 467.99798 467.99798 47431.743 47431.743 7481.9196 7581.0551 16000 -1607204.4 -69694.978 -1618142.1 -70169.28 458.72748 458.72748 47430.718 47430.718 -940.54084 -953.003 Loop time of 2758.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 766.339 hours/ns, 0.362 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1843.8 | 1843.8 | 1843.8 | 0.0 | 66.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39982 | 0.39982 | 0.39982 | 0.0 | 0.01 Output | 0.006851 | 0.006851 | 0.006851 | 0.0 | 0.00 Modify | 914.45 | 914.45 | 914.45 | 0.0 | 33.15 Other | | 0.1605 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4933e+06 ave 6.4933e+06 max 6.4933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493304 Ave neighs/atom = 811.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 479.478228385444, Press = -102.310778348029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1607204.4 -69694.978 -1618142.1 -70169.28 458.72748 458.72748 47430.718 47430.718 -940.54084 -953.003 17000 -1607284.9 -69698.468 -1618088.8 -70166.971 453.11864 453.11864 47435.369 47435.369 -10550.782 -10690.58 Loop time of 2760.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 766.693 hours/ns, 0.362 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1840.6 | 1840.6 | 1840.6 | 0.0 | 66.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43867 | 0.43867 | 0.43867 | 0.0 | 0.02 Output | 0.0070939 | 0.0070939 | 0.0070939 | 0.0 | 0.00 Modify | 918.91 | 918.91 | 918.91 | 0.0 | 33.29 Other | | 0.1028 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49414e+06 ave 6.49414e+06 max 6.49414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494138 Ave neighs/atom = 811.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 478.002479753042, Press = -11.3269684183163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1607284.9 -69698.468 -1618088.8 -70166.971 453.11864 453.11864 47435.369 47435.369 -10550.782 -10690.58 18000 -1607825.2 -69721.901 -1618434.9 -70181.978 444.96944 444.96944 47423.146 47423.146 -1275.7244 -1292.6277 Loop time of 5351.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.016 ns/day, 1486.447 hours/ns, 0.187 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4201.2 | 4201.2 | 4201.2 | 0.0 | 78.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99127 | 0.99127 | 0.99127 | 0.0 | 0.02 Output | 0.015133 | 0.015133 | 0.015133 | 0.0 | 0.00 Modify | 1147.9 | 1147.9 | 1147.9 | 0.0 | 21.45 Other | | 1.111 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49347e+06 ave 6.49347e+06 max 6.49347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493473 Ave neighs/atom = 811.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 476.074319925619, Press = -82.7203880222312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1607825.2 -69721.901 -1618434.9 -70181.978 444.96944 444.96944 47423.146 47423.146 -1275.7244 -1292.6277 19000 -1607699.6 -69716.452 -1618547.9 -70186.879 454.97924 454.97924 47425.423 47425.423 -231.31263 -234.37752 Loop time of 2810.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 780.561 hours/ns, 0.356 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1881.2 | 1881.2 | 1881.2 | 0.0 | 66.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40261 | 0.40261 | 0.40261 | 0.0 | 0.01 Output | 0.008198 | 0.008198 | 0.008198 | 0.0 | 0.00 Modify | 928.24 | 928.24 | 928.24 | 0.0 | 33.03 Other | | 0.1507 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49562e+06 ave 6.49562e+06 max 6.49562e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6495616 Ave neighs/atom = 811.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 474.109410001546, Press = -91.1023427859269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1607699.6 -69716.452 -1618547.9 -70186.879 454.97924 454.97924 47425.423 47425.423 -231.31263 -234.37752 20000 -1607887 -69724.58 -1618608.5 -70189.505 449.65861 449.65861 47425.299 47425.299 7330.501 7427.6301 Loop time of 2825.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 784.792 hours/ns, 0.354 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1879.8 | 1879.8 | 1879.8 | 0.0 | 66.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39187 | 0.39187 | 0.39187 | 0.0 | 0.01 Output | 0.0037651 | 0.0037651 | 0.0037651 | 0.0 | 0.00 Modify | 944.9 | 944.9 | 944.9 | 0.0 | 33.44 Other | | 0.1766 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49326e+06 ave 6.49326e+06 max 6.49326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493259 Ave neighs/atom = 811.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 472.610479626893, Press = -122.261340710086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1607887 -69724.58 -1618608.5 -70189.505 449.65861 449.65861 47425.299 47425.299 7330.501 7427.6301 21000 -1607683.3 -69715.748 -1618409.1 -70180.862 449.84078 449.84078 47423.676 47423.676 21151.677 21431.936 Loop time of 2832.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 786.789 hours/ns, 0.353 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1891.9 | 1891.9 | 1891.9 | 0.0 | 66.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48321 | 0.48321 | 0.48321 | 0.0 | 0.02 Output | 0.008986 | 0.008986 | 0.008986 | 0.0 | 0.00 Modify | 939.84 | 939.84 | 939.84 | 0.0 | 33.18 Other | | 0.1702 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49322e+06 ave 6.49322e+06 max 6.49322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493216 Ave neighs/atom = 811.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 470.883939650622, Press = -112.472211029205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1607683.3 -69715.748 -1618409.1 -70180.862 449.84078 449.84078 47423.676 47423.676 21151.677 21431.936 22000 -1607927.1 -69726.32 -1618472.9 -70183.629 442.29243 442.29243 47434.023 47434.023 37256.045 37749.688 Loop time of 2682.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 745.100 hours/ns, 0.373 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1788.4 | 1788.4 | 1788.4 | 0.0 | 66.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33833 | 0.33833 | 0.33833 | 0.0 | 0.01 Output | 0.003262 | 0.003262 | 0.003262 | 0.0 | 0.00 Modify | 893.51 | 893.51 | 893.51 | 0.0 | 33.31 Other | | 0.1408 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49379e+06 ave 6.49379e+06 max 6.49379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493792 Ave neighs/atom = 811.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 469.622271901096, Press = -108.38059339206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1607927.1 -69726.32 -1618472.9 -70183.629 442.29243 442.29243 47434.023 47434.023 37256.045 37749.688 23000 -1607177.4 -69693.807 -1618180 -70170.924 461.44979 461.44979 47428.787 47428.787 32344.265 32772.827 Loop time of 2337.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 649.346 hours/ns, 0.428 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1534.4 | 1534.4 | 1534.4 | 0.0 | 65.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3052 | 0.3052 | 0.3052 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 802.9 | 802.9 | 802.9 | 0.0 | 34.35 Other | | 0.0774 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49231e+06 ave 6.49231e+06 max 6.49231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492314 Ave neighs/atom = 811.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 468.451107751179, Press = -75.7730974485602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1607177.4 -69693.807 -1618180 -70170.924 461.44979 461.44979 47428.787 47428.787 32344.265 32772.827 24000 -1607934.7 -69726.648 -1618449 -70182.588 440.96867 440.96867 47429.798 47429.798 7207.0353 7302.5286 Loop time of 2340.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.035 hours/ns, 0.427 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1532 | 1532 | 1532 | 0.0 | 65.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31353 | 0.31353 | 0.31353 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 807.7 | 807.7 | 807.7 | 0.0 | 34.52 Other | | 0.0776 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49363e+06 ave 6.49363e+06 max 6.49363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493626 Ave neighs/atom = 811.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 467.49937614868, Press = -55.9821879690651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1607934.7 -69726.648 -1618449 -70182.588 440.96867 440.96867 47429.798 47429.798 7207.0353 7302.5286 25000 -1608197.6 -69738.047 -1618738.7 -70195.155 442.09703 442.09703 47442.734 47442.734 -32571.26 -33002.829 Loop time of 2342.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.573 hours/ns, 0.427 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1537.7 | 1537.7 | 1537.7 | 0.0 | 65.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29257 | 0.29257 | 0.29257 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 804 | 804 | 804 | 0.0 | 34.33 Other | | 0.09139 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49326e+06 ave 6.49326e+06 max 6.49326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493259 Ave neighs/atom = 811.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 466.29871186533, Press = -90.0265895468367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1608197.6 -69738.047 -1618738.7 -70195.155 442.09703 442.09703 47442.734 47442.734 -32571.26 -33002.829 26000 -1608603.3 -69755.64 -1618916 -70202.842 432.51735 432.51735 47427.135 47427.135 3452.1311 3497.8719 Loop time of 2363.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.457 hours/ns, 0.423 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1544 | 1544 | 1544 | 0.0 | 65.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30248 | 0.30248 | 0.30248 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 818.9 | 818.9 | 818.9 | 0.0 | 34.65 Other | | 0.08839 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49107e+06 ave 6.49107e+06 max 6.49107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491073 Ave neighs/atom = 811.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 465.087025171981, Press = -44.4345271417898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1608603.3 -69755.64 -1618916 -70202.842 432.51735 432.51735 47427.135 47427.135 3452.1311 3497.8719 27000 -1607980.3 -69728.627 -1618673.8 -70192.337 448.48379 448.48379 47431.725 47431.725 9582.783 9709.7549 Loop time of 2373.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.212 hours/ns, 0.421 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1555.6 | 1555.6 | 1555.6 | 0.0 | 65.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30428 | 0.30428 | 0.30428 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 817.19 | 817.19 | 817.19 | 0.0 | 34.43 Other | | 0.1123 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49345e+06 ave 6.49345e+06 max 6.49345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493449 Ave neighs/atom = 811.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 463.948461331048, Press = -39.5431452925942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1607980.3 -69728.627 -1618673.8 -70192.337 448.48379 448.48379 47431.725 47431.725 9582.783 9709.7549 28000 -1608030 -69730.78 -1618618.5 -70189.941 444.08344 444.08344 47436.254 47436.254 -19127.09 -19380.524 Loop time of 2373.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.236 hours/ns, 0.421 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1556.1 | 1556.1 | 1556.1 | 0.0 | 65.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3091 | 0.3091 | 0.3091 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 816.74 | 816.74 | 816.74 | 0.0 | 34.41 Other | | 0.06904 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4933e+06 ave 6.4933e+06 max 6.4933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493300 Ave neighs/atom = 811.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 463.087588594614, Press = 1.51980854661598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1608030 -69730.78 -1618618.5 -70189.941 444.08344 444.08344 47436.254 47436.254 -19127.09 -19380.524 29000 -1608352.5 -69744.766 -1618852.1 -70200.072 440.35512 440.35512 47447.667 47447.667 -31902.079 -32324.782 Loop time of 2387.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.329 hours/ns, 0.419 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1567.4 | 1567.4 | 1567.4 | 0.0 | 65.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30828 | 0.30828 | 0.30828 | 0.0 | 0.01 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 820.24 | 820.24 | 820.24 | 0.0 | 34.35 Other | | 0.06552 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49229e+06 ave 6.49229e+06 max 6.49229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492292 Ave neighs/atom = 811.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 462.081524900928, Press = -46.0250463178113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1608352.5 -69744.766 -1618852.1 -70200.072 440.35512 440.35512 47447.667 47447.667 -31902.079 -32324.782 30000 -1608023.4 -69730.493 -1618457.1 -70182.942 437.59197 437.59197 47427.823 47427.823 -27931.016 -28301.102 Loop time of 2395.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 665.349 hours/ns, 0.417 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1573.4 | 1573.4 | 1573.4 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34593 | 0.34593 | 0.34593 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 821.39 | 821.39 | 821.39 | 0.0 | 34.29 Other | | 0.09055 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49118e+06 ave 6.49118e+06 max 6.49118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491178 Ave neighs/atom = 811.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 461.207430093352, Press = -36.0602648164917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1608023.4 -69730.493 -1618457.1 -70182.942 437.59197 437.59197 47427.823 47427.823 -27931.016 -28301.102 31000 -1608277.4 -69741.507 -1618735.5 -70195.013 438.61474 438.61474 47434.214 47434.214 -39806.917 -40334.359 Loop time of 2382.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 661.923 hours/ns, 0.420 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1558.6 | 1558.6 | 1558.6 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37133 | 0.37133 | 0.37133 | 0.0 | 0.02 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 823.9 | 823.9 | 823.9 | 0.0 | 34.58 Other | | 0.06564 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49403e+06 ave 6.49403e+06 max 6.49403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494030 Ave neighs/atom = 811.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 460.543743030247, Press = -45.430342451024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1608277.4 -69741.507 -1618735.5 -70195.013 438.61474 438.61474 47434.214 47434.214 -39806.917 -40334.359 32000 -1608341.2 -69744.277 -1618823.7 -70198.839 439.63596 439.63596 47426.137 47426.137 7422.7482 7521.0996 Loop time of 2368.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 657.788 hours/ns, 0.422 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1553.1 | 1553.1 | 1553.1 | 0.0 | 65.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30583 | 0.30583 | 0.30583 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 814.53 | 814.53 | 814.53 | 0.0 | 34.40 Other | | 0.1051 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49239e+06 ave 6.49239e+06 max 6.49239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492391 Ave neighs/atom = 811.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 459.708918834718, Press = 32.0040250806928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1608341.2 -69744.277 -1618823.7 -70198.839 439.63596 439.63596 47426.137 47426.137 7422.7482 7521.0996 33000 -1608283 -69741.75 -1618648.6 -70191.248 434.73817 434.73817 47433.746 47433.746 927.27759 939.56402 Loop time of 2394.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 665.125 hours/ns, 0.418 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1567.3 | 1567.3 | 1567.3 | 0.0 | 65.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27005 | 0.27005 | 0.27005 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 826.8 | 826.8 | 826.8 | 0.0 | 34.53 Other | | 0.09344 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49339e+06 ave 6.49339e+06 max 6.49339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493390 Ave neighs/atom = 811.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 458.984447650569, Press = 45.3244167613845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1608283 -69741.75 -1618648.6 -70191.248 434.73817 434.73817 47433.746 47433.746 927.2776 939.56402 34000 -1608634.7 -69757.004 -1618968.5 -70205.117 433.39886 433.39886 47431.114 47431.114 4628.2863 4689.6111 Loop time of 2387.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.146 hours/ns, 0.419 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1566.6 | 1566.6 | 1566.6 | 0.0 | 65.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33486 | 0.33486 | 0.33486 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 820.32 | 820.32 | 820.32 | 0.0 | 34.36 Other | | 0.07725 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49271e+06 ave 6.49271e+06 max 6.49271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492714 Ave neighs/atom = 811.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 458.282568403318, Press = 40.7178858596825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1608634.7 -69757.004 -1618968.5 -70205.117 433.39886 433.39886 47431.114 47431.114 4628.2863 4689.6111 35000 -1608562.4 -69753.866 -1618852.7 -70200.095 431.57572 431.57572 47428.704 47428.704 20289.428 20558.263 Loop time of 2434.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 676.168 hours/ns, 0.411 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1595 | 1595 | 1595 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35235 | 0.35235 | 0.35235 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 838.74 | 838.74 | 838.74 | 0.0 | 34.46 Other | | 0.07879 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49295e+06 ave 6.49295e+06 max 6.49295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492947 Ave neighs/atom = 811.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 457.497812980866, Press = 36.3319348671141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1608562.4 -69753.866 -1618852.7 -70200.095 431.57572 431.57572 47428.704 47428.704 20289.428 20558.263 36000 -1608236.8 -69739.746 -1618826.3 -70198.951 444.12619 444.12619 47430.337 47430.337 -10230.239 -10365.79 Loop time of 2445.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 679.237 hours/ns, 0.409 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1601.4 | 1601.4 | 1601.4 | 0.0 | 65.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30878 | 0.30878 | 0.30878 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 843.48 | 843.48 | 843.48 | 0.0 | 34.49 Other | | 0.07869 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49325e+06 ave 6.49325e+06 max 6.49325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493252 Ave neighs/atom = 811.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 456.699042878363, Press = 64.7312094762096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1608236.8 -69739.746 -1618826.3 -70198.951 444.12619 444.12619 47430.337 47430.337 -10230.239 -10365.79 37000 -1608287.5 -69741.947 -1618714 -70194.081 437.28753 437.28753 47440.839 47440.839 -9246.897 -9369.4184 Loop time of 2421.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 672.721 hours/ns, 0.413 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1590.8 | 1590.8 | 1590.8 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35452 | 0.35452 | 0.35452 | 0.0 | 0.01 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 830.53 | 830.53 | 830.53 | 0.0 | 34.29 Other | | 0.07905 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49339e+06 ave 6.49339e+06 max 6.49339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493390 Ave neighs/atom = 811.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 456.032769691332, Press = 61.0337232358299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1608287.5 -69741.947 -1618714 -70194.081 437.28753 437.28753 47440.839 47440.839 -9246.897 -9369.4184 38000 -1608678.4 -69758.898 -1618965.3 -70204.978 431.43194 431.43194 47446.167 47446.167 -37242.738 -37736.204 Loop time of 2426.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 674.026 hours/ns, 0.412 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1590.1 | 1590.1 | 1590.1 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28358 | 0.28358 | 0.28358 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 836.06 | 836.06 | 836.06 | 0.0 | 34.46 Other | | 0.06563 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49204e+06 ave 6.49204e+06 max 6.49204e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492040 Ave neighs/atom = 811.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 455.362578003723, Press = 59.7565133374303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1608678.4 -69758.898 -1618965.3 -70204.978 431.43194 431.43194 47446.167 47446.167 -37242.738 -37736.204 39000 -1608456.2 -69749.26 -1618716.8 -70194.202 430.3317 430.3317 47433.537 47433.537 14592.109 14785.455 Loop time of 2449.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 680.517 hours/ns, 0.408 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1603.1 | 1603.1 | 1603.1 | 0.0 | 65.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32144 | 0.32144 | 0.32144 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 846.33 | 846.33 | 846.33 | 0.0 | 34.55 Other | | 0.06744 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49114e+06 ave 6.49114e+06 max 6.49114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491139 Ave neighs/atom = 811.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 454.69575476528, Press = 18.8915417103518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1608456.2 -69749.26 -1618716.8 -70194.202 430.3317 430.3317 47433.537 47433.537 14592.109 14785.455 40000 -1608937.9 -69770.148 -1619374.2 -70222.711 437.70154 437.70154 47431.014 47431.014 -349.71466 -354.34838 Loop time of 2444.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 679.116 hours/ns, 0.409 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1605.4 | 1605.4 | 1605.4 | 0.0 | 65.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30681 | 0.30681 | 0.30681 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 839.05 | 839.05 | 839.05 | 0.0 | 34.32 Other | | 0.06621 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49343e+06 ave 6.49343e+06 max 6.49343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493426 Ave neighs/atom = 811.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 454.044229892666, Press = -21.9088595164563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1608937.9 -69770.148 -1619374.2 -70222.711 437.70154 437.70154 47431.014 47431.014 -349.71466 -354.34838 41000 -1608551.6 -69753.397 -1618996.1 -70206.317 438.04716 438.04716 47442.476 47442.476 -27520.356 -27885.001 Loop time of 2464.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 684.618 hours/ns, 0.406 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1610.4 | 1610.4 | 1610.4 | 0.0 | 65.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30714 | 0.30714 | 0.30714 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 853.87 | 853.87 | 853.87 | 0.0 | 34.64 Other | | 0.08104 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49261e+06 ave 6.49261e+06 max 6.49261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492612 Ave neighs/atom = 811.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 453.426354799209, Press = -12.3700037257923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1608551.6 -69753.397 -1618996.1 -70206.317 438.04716 438.04716 47442.476 47442.476 -27520.356 -27885.001 42000 -1608965.3 -69771.339 -1619236.5 -70216.738 430.7733 430.7733 47420.342 47420.342 22789.529 23091.491 Loop time of 2469.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 686.066 hours/ns, 0.405 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1616.7 | 1616.7 | 1616.7 | 0.0 | 65.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27155 | 0.27155 | 0.27155 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 852.77 | 852.77 | 852.77 | 0.0 | 34.53 Other | | 0.09596 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49155e+06 ave 6.49155e+06 max 6.49155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491553 Ave neighs/atom = 811.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 452.797652857784, Press = 8.00953986103221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1608965.3 -69771.339 -1619236.5 -70216.738 430.7733 430.7733 47420.342 47420.342 22789.529 23091.491 43000 -1608553 -69753.459 -1618920.2 -70203.025 434.80363 434.80363 47422.296 47422.296 7192.0753 7287.3703 Loop time of 2452.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 681.194 hours/ns, 0.408 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1602.9 | 1602.9 | 1602.9 | 0.0 | 65.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3113 | 0.3113 | 0.3113 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 849.02 | 849.02 | 849.02 | 0.0 | 34.62 Other | | 0.06541 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49368e+06 ave 6.49368e+06 max 6.49368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493676 Ave neighs/atom = 811.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 452.244355828166, Press = -4.96759196662823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1608553 -69753.459 -1618920.2 -70203.025 434.80363 434.80363 47422.296 47422.296 7192.0753 7287.3703 44000 -1608885.3 -69767.869 -1619266.9 -70218.056 435.40409 435.40409 47435.025 47435.025 5564.1016 5637.826 Loop time of 2431.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 675.429 hours/ns, 0.411 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1590.4 | 1590.4 | 1590.4 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31936 | 0.31936 | 0.31936 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 840.71 | 840.71 | 840.71 | 0.0 | 34.58 Other | | 0.09874 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49425e+06 ave 6.49425e+06 max 6.49425e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494249 Ave neighs/atom = 811.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 451.676523124086, Press = 14.2467200147414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1608885.3 -69767.869 -1619266.9 -70218.056 435.40409 435.40409 47435.025 47435.025 5564.1016 5637.826 45000 -1608942.1 -69770.331 -1619193.8 -70214.889 429.96006 429.96006 47435.285 47435.285 -4458.8142 -4517.8935 Loop time of 2485.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 690.404 hours/ns, 0.402 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1630.1 | 1630.1 | 1630.1 | 0.0 | 65.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31497 | 0.31497 | 0.31497 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 854.94 | 854.94 | 854.94 | 0.0 | 34.40 Other | | 0.1049 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49189e+06 ave 6.49189e+06 max 6.49189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491892 Ave neighs/atom = 811.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 451.045955854329, Press = 12.333249968221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1608942.1 -69770.331 -1619193.8 -70214.889 429.96006 429.96006 47435.285 47435.285 -4458.8142 -4517.8935 46000 -1609122.6 -69778.161 -1619207.9 -70215.498 422.97606 422.97606 47426.928 47426.928 -2228.8073 -2258.339 Loop time of 2489.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 691.410 hours/ns, 0.402 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1623.2 | 1623.2 | 1623.2 | 0.0 | 65.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30851 | 0.30851 | 0.30851 | 0.0 | 0.01 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 865.47 | 865.47 | 865.47 | 0.0 | 34.77 Other | | 0.06602 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49206e+06 ave 6.49206e+06 max 6.49206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492060 Ave neighs/atom = 811.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 450.46449439577, Press = 32.4128528665055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1609122.6 -69778.161 -1619207.9 -70215.498 422.97606 422.97606 47426.928 47426.928 -2228.8073 -2258.339 47000 -1608681.4 -69759.029 -1619054 -70208.826 435.02756 435.02756 47422.294 47422.294 9016.4374 9135.9052 Loop time of 2472.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 686.729 hours/ns, 0.404 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1617.6 | 1617.6 | 1617.6 | 0.0 | 65.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32105 | 0.32105 | 0.32105 | 0.0 | 0.01 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 854.18 | 854.18 | 854.18 | 0.0 | 34.55 Other | | 0.0799 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49317e+06 ave 6.49317e+06 max 6.49317e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493169 Ave neighs/atom = 811.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 449.937357095907, Press = 5.99663515324614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1608681.4 -69759.029 -1619054 -70208.826 435.02756 435.02756 47422.294 47422.294 9016.4374 9135.9052 48000 -1608925.7 -69769.623 -1619138.4 -70212.484 428.31909 428.31909 47433.007 47433.007 -8567.2308 -8680.7466 Loop time of 2522.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 700.720 hours/ns, 0.396 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1649 | 1649 | 1649 | 0.0 | 65.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31062 | 0.31062 | 0.31062 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 873.24 | 873.24 | 873.24 | 0.0 | 34.62 Other | | 0.06663 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49445e+06 ave 6.49445e+06 max 6.49445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494448 Ave neighs/atom = 811.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 449.497372338845, Press = -2.14191778555762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1608925.7 -69769.623 -1619138.4 -70212.484 428.31909 428.31909 47433.007 47433.007 -8567.2308 -8680.7466 49000 -1609133 -69778.611 -1619326.4 -70220.638 427.51164 427.51164 47443.883 47443.883 -25028.765 -25360.396 Loop time of 2547.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 707.705 hours/ns, 0.393 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1665.8 | 1665.8 | 1665.8 | 0.0 | 65.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30199 | 0.30199 | 0.30199 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 881.56 | 881.56 | 881.56 | 0.0 | 34.60 Other | | 0.07973 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49281e+06 ave 6.49281e+06 max 6.49281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492811 Ave neighs/atom = 811.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 448.961990627738, Press = -7.33488432075235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1609133 -69778.611 -1619326.4 -70220.638 427.51164 427.51164 47443.883 47443.883 -25028.765 -25360.396 50000 -1608993.5 -69772.561 -1619076.5 -70209.8 422.88181 422.88181 47432.657 47432.657 -11702.71 -11857.771 Loop time of 2549.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 708.093 hours/ns, 0.392 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1662 | 1662 | 1662 | 0.0 | 65.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29423 | 0.29423 | 0.29423 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 886.74 | 886.74 | 886.74 | 0.0 | 34.79 Other | | 0.07896 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49127e+06 ave 6.49127e+06 max 6.49127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491273 Ave neighs/atom = 811.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 448.450936143891, Press = 2.29873517591299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1608993.5 -69772.561 -1619076.5 -70209.8 422.88181 422.88181 47432.657 47432.657 -11702.71 -11857.771 51000 -1608823.1 -69765.174 -1618969.5 -70205.161 425.53918 425.53918 47437.726 47437.726 -4793.1275 -4856.6365 Loop time of 2527.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 702.206 hours/ns, 0.396 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1653.3 | 1653.3 | 1653.3 | 0.0 | 65.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28253 | 0.28253 | 0.28253 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 874.29 | 874.29 | 874.29 | 0.0 | 34.59 Other | | 0.1036 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4926e+06 ave 6.4926e+06 max 6.4926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492600 Ave neighs/atom = 811.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 448.099686552848, Press = 17.1139376719899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1608823.1 -69765.174 -1618969.5 -70205.161 425.53918 425.53918 47437.726 47437.726 -4793.1275 -4856.6365 52000 -1609002 -69772.931 -1619125.6 -70211.93 424.58335 424.58335 47429.938 47429.938 -11651.979 -11806.368 Loop time of 2551.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 708.640 hours/ns, 0.392 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1670.3 | 1670.3 | 1670.3 | 0.0 | 65.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31505 | 0.31505 | 0.31505 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 880.37 | 880.37 | 880.37 | 0.0 | 34.51 Other | | 0.09203 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.492e+06 ave 6.492e+06 max 6.492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491997 Ave neighs/atom = 811.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 447.679813659793, Press = -12.1973279783044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1609002 -69772.931 -1619125.6 -70211.93 424.58335 424.58335 47429.938 47429.938 -11651.979 -11806.368 53000 -1609333 -69787.282 -1619269.2 -70218.156 416.72499 416.72499 47426.187 47426.187 417.63744 423.17113 Loop time of 2528.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 702.490 hours/ns, 0.395 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1651.6 | 1651.6 | 1651.6 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30353 | 0.30353 | 0.30353 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 876.94 | 876.94 | 876.94 | 0.0 | 34.68 Other | | 0.0795 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49356e+06 ave 6.49356e+06 max 6.49356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493565 Ave neighs/atom = 811.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 447.197262977959, Press = 16.2087305475608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1609333 -69787.282 -1619269.2 -70218.156 416.72499 416.72499 47426.187 47426.187 417.63744 423.17114 54000 -1609320.8 -69786.754 -1619524.4 -70229.224 427.94001 427.94001 47436.743 47436.743 -26427.478 -26777.642 Loop time of 2564.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 712.277 hours/ns, 0.390 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1673.1 | 1673.1 | 1673.1 | 0.0 | 65.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35003 | 0.35003 | 0.35003 | 0.0 | 0.01 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 890.62 | 890.62 | 890.62 | 0.0 | 34.73 Other | | 0.09374 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.493e+06 ave 6.493e+06 max 6.493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492999 Ave neighs/atom = 811.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 446.688584532654, Press = 3.53637316069368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1609320.8 -69786.754 -1619524.4 -70229.224 427.94001 427.94001 47436.743 47436.743 -26427.478 -26777.642 55000 -1609066.5 -69775.727 -1619293.2 -70219.199 428.90971 428.90971 47432.046 47432.046 -1472.602 -1492.114 Loop time of 2574.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 715.234 hours/ns, 0.388 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1681.3 | 1681.3 | 1681.3 | 0.0 | 65.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28729 | 0.28729 | 0.28729 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 893.15 | 893.15 | 893.15 | 0.0 | 34.69 Other | | 0.09345 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49169e+06 ave 6.49169e+06 max 6.49169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491693 Ave neighs/atom = 811.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 446.313627485772, Press = -27.3396203553086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1609066.5 -69775.727 -1619293.2 -70219.199 428.90971 428.90971 47432.046 47432.046 -1472.602 -1492.114 56000 -1609206.4 -69781.793 -1619330.1 -70220.798 424.58889 424.58889 47437.223 47437.223 3939.4595 3991.6573 Loop time of 2607.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 724.214 hours/ns, 0.384 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1705.3 | 1705.3 | 1705.3 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29488 | 0.29488 | 0.29488 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 901.45 | 901.45 | 901.45 | 0.0 | 34.58 Other | | 0.1065 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49264e+06 ave 6.49264e+06 max 6.49264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492637 Ave neighs/atom = 811.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 445.889521099373, Press = -25.8802960423436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1609206.4 -69781.793 -1619330.1 -70220.798 424.58889 424.58889 47437.223 47437.223 3939.4595 3991.6573 57000 -1608471.1 -69749.909 -1618879.2 -70201.244 436.5146 436.5146 47433.267 47433.267 -6318.7974 -6402.5214 Loop time of 2555.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 709.740 hours/ns, 0.391 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1662.8 | 1662.8 | 1662.8 | 0.0 | 65.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30909 | 0.30909 | 0.30909 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 891.82 | 891.82 | 891.82 | 0.0 | 34.90 Other | | 0.09406 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49192e+06 ave 6.49192e+06 max 6.49192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491923 Ave neighs/atom = 811.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 445.531496504797, Press = -14.4381879652409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1608471.1 -69749.909 -1618879.2 -70201.244 436.5146 436.5146 47433.267 47433.267 -6318.7974 -6402.5214 58000 -1608670 -69758.533 -1619093.5 -70210.539 437.16388 437.16388 47438.796 47438.796 -14166 -14353.699 Loop time of 2613.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 726.072 hours/ns, 0.383 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1706.9 | 1706.9 | 1706.9 | 0.0 | 65.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33457 | 0.33457 | 0.33457 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 906.55 | 906.55 | 906.55 | 0.0 | 34.68 Other | | 0.0671 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49271e+06 ave 6.49271e+06 max 6.49271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492711 Ave neighs/atom = 811.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 445.286758616749, Press = -35.9623490285405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1608670 -69758.533 -1619093.5 -70210.539 437.16388 437.16388 47438.796 47438.796 -14166 -14353.699 59000 -1609077.1 -69776.186 -1619034.6 -70207.983 417.61754 417.61754 47421.479 47421.479 3459.5145 3505.3531 Loop time of 2615.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 726.477 hours/ns, 0.382 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1709.2 | 1709.2 | 1709.2 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33068 | 0.33068 | 0.33068 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 905.72 | 905.72 | 905.72 | 0.0 | 34.63 Other | | 0.08041 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49214e+06 ave 6.49214e+06 max 6.49214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492142 Ave neighs/atom = 811.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 444.950758453049, Press = -19.2588080834571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1609077.1 -69776.186 -1619034.6 -70207.983 417.61754 417.61754 47421.479 47421.479 3459.5145 3505.3531 60000 -1609071.1 -69775.926 -1619107.5 -70211.146 420.92829 420.92829 47427.172 47427.172 20838.234 21114.341 Loop time of 2670.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 741.675 hours/ns, 0.375 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1744.4 | 1744.4 | 1744.4 | 0.0 | 65.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32368 | 0.32368 | 0.32368 | 0.0 | 0.01 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 925.2 | 925.2 | 925.2 | 0.0 | 34.65 Other | | 0.08951 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49428e+06 ave 6.49428e+06 max 6.49428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494283 Ave neighs/atom = 811.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 444.649205768103, Press = -26.7735255020152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -1609071.1 -69775.926 -1619107.5 -70211.146 420.92829 420.92829 47427.172 47427.172 20838.234 21114.341 61000 -1608908.4 -69768.869 -1619231.9 -70216.538 432.96883 432.96883 47429.565 47429.565 -15668.851 -15876.463 Loop time of 2656.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 737.789 hours/ns, 0.377 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1735.4 | 1735.4 | 1735.4 | 0.0 | 65.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31194 | 0.31194 | 0.31194 | 0.0 | 0.01 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 920.24 | 920.24 | 920.24 | 0.0 | 34.65 Other | | 0.06823 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49292e+06 ave 6.49292e+06 max 6.49292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492917 Ave neighs/atom = 811.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 444.338137269727, Press = -24.1407660571549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -1608908.4 -69768.869 -1619231.9 -70216.538 432.96883 432.96883 47429.565 47429.565 -15668.851 -15876.463 62000 -1609061.8 -69775.523 -1619029.8 -70207.778 418.06113 418.06113 47429.831 47429.831 -20231.059 -20499.121 Loop time of 2651.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 736.584 hours/ns, 0.377 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1734.8 | 1734.8 | 1734.8 | 0.0 | 65.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35434 | 0.35434 | 0.35434 | 0.0 | 0.01 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 916.48 | 916.48 | 916.48 | 0.0 | 34.56 Other | | 0.06836 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49334e+06 ave 6.49334e+06 max 6.49334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493342 Ave neighs/atom = 811.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 444.003171723039, Press = -7.43332259713536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -1609061.8 -69775.523 -1619029.8 -70207.778 418.06113 418.06113 47429.831 47429.831 -20231.059 -20499.121 63000 -1609106.3 -69777.453 -1619349.5 -70221.638 429.59923 429.59923 47417.39 47417.39 38097.45 38602.241 Loop time of 2661.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 739.377 hours/ns, 0.376 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1734.1 | 1734.1 | 1734.1 | 0.0 | 65.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34041 | 0.34041 | 0.34041 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 927.21 | 927.21 | 927.21 | 0.0 | 34.83 Other | | 0.09542 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49324e+06 ave 6.49324e+06 max 6.49324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493243 Ave neighs/atom = 811.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 443.670671540897, Press = 12.1781471839253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -1609106.3 -69777.453 -1619349.5 -70221.638 429.59923 429.59923 47417.39 47417.39 38097.45 38602.241 64000 -1609225.1 -69782.605 -1619392.2 -70223.494 426.41072 426.41072 47413.443 47413.443 20581.412 20854.116 Loop time of 2653.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 737.001 hours/ns, 0.377 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1735.6 | 1735.6 | 1735.6 | 0.0 | 65.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32589 | 0.32589 | 0.32589 | 0.0 | 0.01 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 917.16 | 917.16 | 917.16 | 0.0 | 34.57 Other | | 0.07891 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49406e+06 ave 6.49406e+06 max 6.49406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494061 Ave neighs/atom = 811.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 443.304380315437, Press = 17.3150068987572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -1609225.1 -69782.605 -1619392.2 -70223.494 426.41072 426.41072 47413.443 47413.443 20581.412 20854.116 65000 -1609503.8 -69794.69 -1619599.8 -70232.492 423.42569 423.42569 47434.607 47434.607 2919.672 2958.3577 Loop time of 2692.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 748.007 hours/ns, 0.371 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1750.1 | 1750.1 | 1750.1 | 0.0 | 64.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34928 | 0.34928 | 0.34928 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 942.31 | 942.31 | 942.31 | 0.0 | 34.99 Other | | 0.1018 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49475e+06 ave 6.49475e+06 max 6.49475e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494747 Ave neighs/atom = 811.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 442.920736170924, Press = 22.5590386512684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -1609503.8 -69794.69 -1619599.8 -70232.492 423.42569 423.42569 47434.607 47434.607 2919.672 2958.3577 66000 -1609534.7 -69796.031 -1619478.8 -70227.248 417.05718 417.05718 47435.943 47435.943 5203.3321 5272.2763 Loop time of 2684.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 745.646 hours/ns, 0.373 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1748.8 | 1748.8 | 1748.8 | 0.0 | 65.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30796 | 0.30796 | 0.30796 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 935.1 | 935.1 | 935.1 | 0.0 | 34.84 Other | | 0.08527 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49242e+06 ave 6.49242e+06 max 6.49242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492422 Ave neighs/atom = 811.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 442.535434319752, Press = 25.2270562519062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -1609534.7 -69796.031 -1619478.8 -70227.248 417.05718 417.05718 47435.943 47435.943 5203.3321 5272.2763 67000 -1609114.4 -69777.803 -1619277.1 -70218.503 426.22817 426.22817 47416.113 47416.113 -19224.515 -19479.24 Loop time of 2607.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 724.430 hours/ns, 0.383 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1700 | 1700 | 1700 | 0.0 | 65.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31976 | 0.31976 | 0.31976 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 907.54 | 907.54 | 907.54 | 0.0 | 34.80 Other | | 0.06882 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49183e+06 ave 6.49183e+06 max 6.49183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491827 Ave neighs/atom = 811.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 442.255439709786, Press = 23.2033991411871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -1609114.4 -69777.803 -1619277.1 -70218.503 426.22817 426.22817 47416.113 47416.113 -19224.515 -19479.24 68000 -1609410.7 -69790.654 -1619324.9 -70220.573 415.80187 415.80187 47429.917 47429.917 -488.6339 -495.10829 Loop time of 2259.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 627.671 hours/ns, 0.443 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1475.6 | 1475.6 | 1475.6 | 0.0 | 65.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26662 | 0.26662 | 0.26662 | 0.0 | 0.01 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 783.66 | 783.66 | 783.66 | 0.0 | 34.68 Other | | 0.06828 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49451e+06 ave 6.49451e+06 max 6.49451e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494510 Ave neighs/atom = 811.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 441.951068654507, Press = 33.7608407828098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -1609410.7 -69790.654 -1619324.9 -70220.573 415.80187 415.80187 47429.917 47429.917 -488.63389 -495.10829 69000 -1609244.4 -69783.441 -1619339.8 -70221.22 423.40333 423.40333 47445.438 47445.438 -9869.6799 -10000.453 Loop time of 2252.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 625.598 hours/ns, 0.444 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1473.7 | 1473.7 | 1473.7 | 0.0 | 65.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26142 | 0.26142 | 0.26142 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 778.17 | 778.17 | 778.17 | 0.0 | 34.55 Other | | 0.06886 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49289e+06 ave 6.49289e+06 max 6.49289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492888 Ave neighs/atom = 811.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 441.604416493944, Press = 10.6329484381641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -1609244.4 -69783.441 -1619339.8 -70221.22 423.40333 423.40333 47445.438 47445.438 -9869.6799 -10000.453 70000 -1609287.8 -69785.323 -1619346.4 -70221.506 421.86083 421.86083 47432.268 47432.268 -5292.694 -5362.8222 Loop time of 2258.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 627.454 hours/ns, 0.443 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1475 | 1475 | 1475 | 0.0 | 65.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26153 | 0.26153 | 0.26153 | 0.0 | 0.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 783.54 | 783.54 | 783.54 | 0.0 | 34.69 Other | | 0.06823 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49103e+06 ave 6.49103e+06 max 6.49103e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491033 Ave neighs/atom = 811.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 441.266940468902, Press = 19.2013563981597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -1609287.8 -69785.323 -1619346.4 -70221.506 421.86083 421.86083 47432.268 47432.268 -5292.694 -5362.8222 71000 -1609259.9 -69784.113 -1619199.6 -70215.141 416.87364 416.87364 47438.722 47438.722 13720.111 13901.903 Loop time of 2263.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 628.752 hours/ns, 0.442 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1477.8 | 1477.8 | 1477.8 | 0.0 | 65.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25511 | 0.25511 | 0.25511 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 785.4 | 785.4 | 785.4 | 0.0 | 34.70 Other | | 0.06639 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49192e+06 ave 6.49192e+06 max 6.49192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491922 Ave neighs/atom = 811.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 440.946114953806, Press = 23.0992988929302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -1609259.9 -69784.113 -1619199.6 -70215.141 416.87364 416.87364 47438.722 47438.722 13720.111 13901.903 72000 -1608876.8 -69767.502 -1619085.5 -70210.191 428.15229 428.15229 47421.369 47421.369 34220.74 34674.165 Loop time of 2274.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 631.753 hours/ns, 0.440 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1488.3 | 1488.3 | 1488.3 | 0.0 | 65.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26182 | 0.26182 | 0.26182 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 785.66 | 785.66 | 785.66 | 0.0 | 34.54 Other | | 0.0682 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49125e+06 ave 6.49125e+06 max 6.49125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491254 Ave neighs/atom = 811.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 440.729457683391, Press = 33.0237123012188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -1608876.8 -69767.502 -1619085.5 -70210.191 428.15229 428.15229 47421.369 47421.369 34220.74 34674.165 73000 -1609184.4 -69780.837 -1619337.1 -70221.103 425.80809 425.80809 47445.148 47445.148 -55852.758 -56592.807 Loop time of 2283.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 634.335 hours/ns, 0.438 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1487.9 | 1487.9 | 1487.9 | 0.0 | 65.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26099 | 0.26099 | 0.26099 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 795.42 | 795.42 | 795.42 | 0.0 | 34.83 Other | | 0.06791 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49363e+06 ave 6.49363e+06 max 6.49363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493633 Ave neighs/atom = 811.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 440.471350068691, Press = 55.0027891963816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -1609184.4 -69780.837 -1619337.1 -70221.103 425.80809 425.80809 47445.148 47445.148 -55852.758 -56592.807 74000 -1609732.3 -69804.597 -1619654.8 -70234.881 416.15404 416.15404 47438.893 47438.893 -14724.739 -14919.842 Loop time of 2294.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 637.229 hours/ns, 0.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1501.2 | 1501.2 | 1501.2 | 0.0 | 65.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26281 | 0.26281 | 0.26281 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 792.51 | 792.51 | 792.51 | 0.0 | 34.55 Other | | 0.06827 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49112e+06 ave 6.49112e+06 max 6.49112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491116 Ave neighs/atom = 811.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 440.19201878031, Press = 46.0990266544163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -1609732.3 -69804.597 -1619654.8 -70234.881 416.15404 416.15404 47438.893 47438.893 -14724.739 -14919.842 75000 -1609119.2 -69778.011 -1619116.8 -70211.547 419.30062 419.30062 47430.311 47430.311 29878.381 30274.27 Loop time of 2308.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 641.130 hours/ns, 0.433 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1501.3 | 1501.3 | 1501.3 | 0.0 | 65.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26118 | 0.26118 | 0.26118 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 806.44 | 806.44 | 806.44 | 0.0 | 34.94 Other | | 0.06804 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49173e+06 ave 6.49173e+06 max 6.49173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491731 Ave neighs/atom = 811.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 439.896608647976, Press = 37.799413826818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -1609119.2 -69778.011 -1619116.8 -70211.547 419.30062 419.30062 47430.311 47430.311 29878.381 30274.27 76000 -1609504.1 -69794.702 -1619397.4 -70223.717 414.92744 414.92744 47428.902 47428.902 11403.816 11554.916 Loop time of 2313.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 642.628 hours/ns, 0.432 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1511.4 | 1511.4 | 1511.4 | 0.0 | 65.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26439 | 0.26439 | 0.26439 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 801.73 | 801.73 | 801.73 | 0.0 | 34.66 Other | | 0.06816 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49278e+06 ave 6.49278e+06 max 6.49278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492779 Ave neighs/atom = 811.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 439.622037390451, Press = 25.1073271816019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -1609504.1 -69794.702 -1619397.4 -70223.717 414.92744 414.92744 47428.902 47428.902 11403.816 11554.916 77000 -1609305.4 -69786.087 -1619402.8 -70223.953 423.48778 423.48778 47439.43 47439.43 -20565.466 -20837.958 Loop time of 2337.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 649.311 hours/ns, 0.428 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1522.7 | 1522.7 | 1522.7 | 0.0 | 65.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27274 | 0.27274 | 0.27274 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 814.51 | 814.51 | 814.51 | 0.0 | 34.85 Other | | 0.07143 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49313e+06 ave 6.49313e+06 max 6.49313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493132 Ave neighs/atom = 811.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 439.313022059723, Press = 14.2206146813226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -1609305.4 -69786.087 -1619402.8 -70223.953 423.48778 423.48778 47439.43 47439.43 -20565.466 -20837.958 78000 -1609385 -69789.538 -1619363.4 -70222.241 418.49453 418.49453 47427.283 47427.283 2773.8705 2810.6243 Loop time of 2331.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 647.614 hours/ns, 0.429 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1519.4 | 1519.4 | 1519.4 | 0.0 | 65.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25946 | 0.25946 | 0.25946 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 811.69 | 811.69 | 811.69 | 0.0 | 34.82 Other | | 0.0696 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49234e+06 ave 6.49234e+06 max 6.49234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492340 Ave neighs/atom = 811.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 439.082516311242, Press = 20.1127789915648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -1609385 -69789.538 -1619363.4 -70222.241 418.49453 418.49453 47427.283 47427.283 2773.8705 2810.6243 79000 -1609143.5 -69779.064 -1619221.9 -70216.105 422.68969 422.68969 47428.944 47428.944 31361.714 31777.257 Loop time of 2340.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.099 hours/ns, 0.427 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1525.4 | 1525.4 | 1525.4 | 0.0 | 65.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27055 | 0.27055 | 0.27055 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 814.62 | 814.62 | 814.62 | 0.0 | 34.81 Other | | 0.07158 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49298e+06 ave 6.49298e+06 max 6.49298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492981 Ave neighs/atom = 811.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 438.8779307114, Press = 13.5098111420372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -1609143.5 -69779.064 -1619221.9 -70216.105 422.68969 422.68969 47428.944 47428.944 31361.714 31777.257 80000 -1609182 -69780.738 -1619229.7 -70216.446 421.40072 421.40072 47435.602 47435.602 -28186.898 -28560.374 Loop time of 2344.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 651.213 hours/ns, 0.427 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1533.6 | 1533.6 | 1533.6 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26183 | 0.26183 | 0.26183 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 810.47 | 810.47 | 810.47 | 0.0 | 34.57 Other | | 0.06811 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49308e+06 ave 6.49308e+06 max 6.49308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493077 Ave neighs/atom = 811.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 438.653206409512, Press = 19.1777869199632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -1609182 -69780.738 -1619229.7 -70216.446 421.40072 421.40072 47435.602 47435.602 -28186.898 -28560.374 81000 -1609538.9 -69796.211 -1619397.5 -70223.721 413.47167 413.47167 47422.454 47422.454 1173.1079 1188.6515 Loop time of 2350.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.869 hours/ns, 0.425 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1533.1 | 1533.1 | 1533.1 | 0.0 | 65.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26052 | 0.26052 | 0.26052 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 816.92 | 816.92 | 816.92 | 0.0 | 34.76 Other | | 0.0691 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49236e+06 ave 6.49236e+06 max 6.49236e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492361 Ave neighs/atom = 811.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 438.411733277382, Press = 31.9289671921882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -1609538.9 -69796.211 -1619397.5 -70223.721 413.47167 413.47167 47422.454 47422.454 1173.1079 1188.6515 82000 -1609272 -69784.637 -1619274.1 -70218.372 419.49289 419.49289 47425.939 47425.939 -11958.437 -12116.886 Loop time of 2375.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.748 hours/ns, 0.421 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1548 | 1548 | 1548 | 0.0 | 65.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27904 | 0.27904 | 0.27904 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 826.75 | 826.75 | 826.75 | 0.0 | 34.81 Other | | 0.07161 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49349e+06 ave 6.49349e+06 max 6.49349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493486 Ave neighs/atom = 811.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 438.185589563534, Press = 1.65550252940622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -1609272 -69784.637 -1619274.1 -70218.372 419.49289 419.49289 47425.939 47425.939 -11958.437 -12116.886 83000 -1609400.8 -69790.225 -1619405.1 -70224.049 419.57897 419.57897 47447.252 47447.252 -3634.5915 -3682.7499 Loop time of 2376.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.085 hours/ns, 0.421 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1549.1 | 1549.1 | 1549.1 | 0.0 | 65.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26778 | 0.26778 | 0.26778 | 0.0 | 0.01 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 826.83 | 826.83 | 826.83 | 0.0 | 34.79 Other | | 0.07002 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49346e+06 ave 6.49346e+06 max 6.49346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493455 Ave neighs/atom = 811.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 437.920549043001, Press = -0.608285423624017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -1609400.8 -69790.225 -1619405.1 -70224.049 419.57897 419.57897 47447.252 47447.252 -3634.5915 -3682.7499 84000 -1609195.6 -69781.323 -1619436.9 -70225.432 429.52542 429.52542 47427.355 47427.355 -8201.9753 -8310.6515 Loop time of 2376.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.213 hours/ns, 0.421 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1552.2 | 1552.2 | 1552.2 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26514 | 0.26514 | 0.26514 | 0.0 | 0.01 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 824.24 | 824.24 | 824.24 | 0.0 | 34.68 Other | | 0.06976 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49076e+06 ave 6.49076e+06 max 6.49076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490764 Ave neighs/atom = 811.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 437.707448001437, Press = -2.76607322179791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -1609195.6 -69781.323 -1619436.9 -70225.432 429.52542 429.52542 47427.355 47427.355 -8201.9753 -8310.6515 85000 -1609626.3 -69800.001 -1619465.1 -70226.651 412.64031 412.64031 47420.234 47420.234 15087.065 15286.969 Loop time of 2407.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 668.784 hours/ns, 0.415 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1569 | 1569 | 1569 | 0.0 | 65.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27611 | 0.27611 | 0.27611 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 838.23 | 838.23 | 838.23 | 0.0 | 34.82 Other | | 0.07326 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49322e+06 ave 6.49322e+06 max 6.49322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493220 Ave neighs/atom = 811.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 437.510583934035, Press = 4.17424503537348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -1609626.3 -69800.001 -1619465.1 -70226.651 412.64031 412.64031 47420.234 47420.234 15087.065 15286.969 86000 -1609773.5 -69806.385 -1619650.1 -70234.676 414.22641 414.22641 47443.439 47443.439 2501.4064 2534.55 Loop time of 2404.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 667.971 hours/ns, 0.416 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1567.1 | 1567.1 | 1567.1 | 0.0 | 65.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27211 | 0.27211 | 0.27211 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 837.21 | 837.21 | 837.21 | 0.0 | 34.82 Other | | 0.07253 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49438e+06 ave 6.49438e+06 max 6.49438e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494380 Ave neighs/atom = 811.798 Neighbor list builds = 0 Dangerous builds = 0