# 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 ${latticeconst_converted} lattice diamond 3.63133816421032 Lattice spacing in x,y,z = 3.63134 3.63134 3.63134 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3134 36.3134 36.3134) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.0013082 secs variable mass_converted equal 12.0107*${_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-XXXXXXWwgNAD/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXWwgNAD/ffield.reax.rdx C Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXWwgNAD/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 ${timestep_converted} timestep 1 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_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 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 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 -1620608 -70276.215 -1628074.6 -70599.997 313.15 313.15 47885.065 47885.065 7133.7025 7228.224 1000 -1595256.2 -69176.856 -1611588.7 -69885.1 684.98734 684.98734 47454.041 47454.041 -18221.515 -18462.95 Loop time of 3095.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 859.735 hours/ns, 0.323 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2036.3 | 2036.3 | 2036.3 | 0.0 | 65.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37312 | 0.37312 | 0.37312 | 0.0 | 0.01 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 1058.2 | 1058.2 | 1058.2 | 0.0 | 34.19 Other | | 0.1207 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1595256.2 -69176.856 -1611588.7 -69885.1 684.98734 684.98734 47454.041 47454.041 -18221.515 -18462.95 2000 -1598904.5 -69335.06 -1613597.4 -69972.204 616.22283 616.22283 47421.239 47421.239 7387.4573 7485.3411 Loop time of 3121.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 867.166 hours/ns, 0.320 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2045.5 | 2045.5 | 2045.5 | 0.0 | 65.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37039 | 0.37039 | 0.37039 | 0.0 | 0.01 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 1075.9 | 1075.9 | 1075.9 | 0.0 | 34.46 Other | | 0.09018 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49742e+06 ave 6.49742e+06 max 6.49742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6497416 Ave neighs/atom = 812.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1598904.5 -69335.06 -1613597.4 -69972.204 616.22283 616.22283 47421.239 47421.239 7387.4573 7485.3411 3000 -1603070.6 -69515.72 -1615820.7 -70068.616 534.74044 534.74044 47442.01 47442.01 4662.8832 4724.6664 Loop time of 3114.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 865.023 hours/ns, 0.321 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2042.5 | 2042.5 | 2042.5 | 0.0 | 65.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49165 | 0.49165 | 0.49165 | 0.0 | 0.02 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 1070.9 | 1070.9 | 1070.9 | 0.0 | 34.39 Other | | 0.1158 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.50048e+06 ave 6.50048e+06 max 6.50048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6500475 Ave neighs/atom = 812.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1603070.6 -69515.72 -1615820.7 -70068.616 534.74044 534.74044 47442.01 47442.01 4662.8832 4724.6664 4000 -1604808.1 -69591.065 -1616832 -70112.471 504.2851 504.2851 47419.715 47419.715 29359.558 29748.572 Loop time of 3102.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 861.890 hours/ns, 0.322 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2035.3 | 2035.3 | 2035.3 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38412 | 0.38412 | 0.38412 | 0.0 | 0.01 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 1066.9 | 1066.9 | 1066.9 | 0.0 | 34.39 Other | | 0.1878 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49498e+06 ave 6.49498e+06 max 6.49498e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494975 Ave neighs/atom = 811.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1604808.1 -69591.065 -1616832 -70112.471 504.2851 504.2851 47419.715 47419.715 29359.558 29748.572 5000 -1605599.4 -69625.381 -1617264 -70131.204 489.21316 489.21316 47443.188 47443.188 -13002.097 -13174.375 Loop time of 3110.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 864.116 hours/ns, 0.321 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2042.7 | 2042.7 | 2042.7 | 0.0 | 65.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4899 | 0.4899 | 0.4899 | 0.0 | 0.02 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 1067.5 | 1067.5 | 1067.5 | 0.0 | 34.32 Other | | 0.1105 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49596e+06 ave 6.49596e+06 max 6.49596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6495960 Ave neighs/atom = 811.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 490.80225094103, Press = -1187.92612434365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1605599.4 -69625.381 -1617264 -70131.204 489.21316 489.21316 47443.188 47443.188 -13002.097 -13174.375 6000 -1606671.1 -69671.853 -1617801.1 -70154.496 466.7948 466.7948 47440.36 47440.36 15063.232 15262.819 Loop time of 3119.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 866.593 hours/ns, 0.321 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2051.8 | 2051.8 | 2051.8 | 0.0 | 65.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49611 | 0.49611 | 0.49611 | 0.0 | 0.02 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 1067.3 | 1067.3 | 1067.3 | 0.0 | 34.21 Other | | 0.1233 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49293e+06 ave 6.49293e+06 max 6.49293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492928 Ave neighs/atom = 811.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 481.115473710517, Press = -389.324483937886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1606671.1 -69671.853 -1617801.1 -70154.496 466.7948 466.7948 47440.36 47440.36 15063.232 15262.819 7000 -1607148.2 -69692.541 -1618096.2 -70167.29 459.15943 459.15943 47429.97 47429.97 -13007.237 -13179.583 Loop time of 3084.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 856.814 hours/ns, 0.324 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2028.2 | 2028.2 | 2028.2 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42588 | 0.42588 | 0.42588 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 1055.8 | 1055.8 | 1055.8 | 0.0 | 34.23 Other | | 0.1214 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49263e+06 ave 6.49263e+06 max 6.49263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492633 Ave neighs/atom = 811.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 472.268743144668, Press = 100.673531754948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1607148.2 -69692.541 -1618096.2 -70167.29 459.15943 459.15943 47429.97 47429.97 -13007.237 -13179.583 8000 -1606727.8 -69674.312 -1618003.3 -70163.261 472.894 472.894 47431.395 47431.395 -29609.885 -30002.216 Loop time of 3101.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 861.583 hours/ns, 0.322 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2042.2 | 2042.2 | 2042.2 | 0.0 | 65.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40542 | 0.40542 | 0.40542 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 1058.9 | 1058.9 | 1058.9 | 0.0 | 34.14 Other | | 0.1162 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49314e+06 ave 6.49314e+06 max 6.49314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493135 Ave neighs/atom = 811.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 470.773544534894, Press = 241.76936725319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1606727.8 -69674.312 -1618003.3 -70163.261 472.894 472.894 47431.395 47431.395 -29609.885 -30002.216 9000 -1607650.8 -69714.336 -1618451 -70182.675 452.96056 452.96056 47420.361 47420.361 -3996.1694 -4049.1186 Loop time of 28443.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.003 ns/day, 7900.864 hours/ns, 0.035 timesteps/s 9.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25097 | 25097 | 25097 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.5038 | 6.5038 | 6.5038 | 0.0 | 0.02 Output | 0.0016179 | 0.0016179 | 0.0016179 | 0.0 | 0.00 Modify | 3329.6 | 3329.6 | 3329.6 | 0.0 | 11.71 Other | | 10.4 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49334e+06 ave 6.49334e+06 max 6.49334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493337 Ave neighs/atom = 811.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 468.408507500996, Press = -110.234493844952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1607650.8 -69714.336 -1618451 -70182.675 452.96056 452.96056 47420.361 47420.361 -3996.1693 -4049.1186 10000 -1607692.4 -69716.14 -1618455.9 -70182.892 451.42535 451.42535 47434.961 47434.961 -24016.198 -24334.413 Loop time of 52757.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.002 ns/day, 14654.866 hours/ns, 0.019 timesteps/s 6.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47333 | 47333 | 47333 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 11.366 | 11.366 | 11.366 | 0.0 | 0.02 Output | 0.029615 | 0.029615 | 0.029615 | 0.0 | 0.00 Modify | 5393.8 | 5393.8 | 5393.8 | 0.0 | 10.22 Other | | 19.68 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49516e+06 ave 6.49516e+06 max 6.49516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6495155 Ave neighs/atom = 811.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 465.207660548959, Press = 208.163819452499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1607692.4 -69716.14 -1618455.9 -70182.892 451.42535 451.42535 47434.961 47434.961 -24016.198 -24334.413 11000 -1607908.7 -69725.52 -1618581.4 -70188.333 447.61542 447.61542 47414.58 47414.58 24514.038 24838.849 Loop time of 20091.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.004 ns/day, 5581.096 hours/ns, 0.050 timesteps/s 11.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17604 | 17604 | 17604 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.1438 | 4.1438 | 4.1438 | 0.0 | 0.02 Output | 0.0047572 | 0.0047572 | 0.0047572 | 0.0 | 0.00 Modify | 2477.5 | 2477.5 | 2477.5 | 0.0 | 12.33 Other | | 6.616 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49269e+06 ave 6.49269e+06 max 6.49269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492687 Ave neighs/atom = 811.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 462.536466965189, Press = 269.740477680239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1607908.7 -69725.52 -1618581.4 -70188.333 447.61542 447.61542 47414.58 47414.58 24514.038 24838.849 12000 -1608726.7 -69760.994 -1619083.3 -70210.097 434.3558 434.3558 47434.376 47434.376 3830.0469 3880.7951 Loop time of 3128.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 869.162 hours/ns, 0.320 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2134.4 | 2134.4 | 2134.4 | 0.0 | 68.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42132 | 0.42132 | 0.42132 | 0.0 | 0.01 Output | 0.004725 | 0.004725 | 0.004725 | 0.0 | 0.00 Modify | 993.96 | 993.96 | 993.96 | 0.0 | 31.77 Other | | 0.209 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49523e+06 ave 6.49523e+06 max 6.49523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6495226 Ave neighs/atom = 811.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 459.766742123571, Press = 261.467723601822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1608726.7 -69760.994 -1619083.3 -70210.097 434.3558 434.3558 47434.376 47434.376 3830.0469 3880.7951 13000 -1608230.1 -69739.459 -1618784.9 -70197.155 442.66666 442.66666 47431.516 47431.516 5216.4565 5285.5746 Loop time of 3013.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 837.096 hours/ns, 0.332 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2046.2 | 2046.2 | 2046.2 | 0.0 | 67.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45791 | 0.45791 | 0.45791 | 0.0 | 0.02 Output | 0.005847 | 0.005847 | 0.005847 | 0.0 | 0.00 Modify | 966.7 | 966.7 | 966.7 | 0.0 | 32.08 Other | | 0.2187 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49315e+06 ave 6.49315e+06 max 6.49315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493152 Ave neighs/atom = 811.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 456.826546100987, Press = 189.131742483665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1608230.1 -69739.459 -1618784.9 -70197.155 442.66666 442.66666 47431.516 47431.516 5216.4565 5285.5746 14000 -1608910 -69768.938 -1619111.8 -70211.332 427.86644 427.86644 47431.86 47431.86 -19527.332 -19786.069 Loop time of 3012.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 836.686 hours/ns, 0.332 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2041 | 2041 | 2041 | 0.0 | 67.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48131 | 0.48131 | 0.48131 | 0.0 | 0.02 Output | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.00 Modify | 970.4 | 970.4 | 970.4 | 0.0 | 32.22 Other | | 0.1886 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49342e+06 ave 6.49342e+06 max 6.49342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493416 Ave neighs/atom = 811.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 454.092537927321, Press = 72.5684346196027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1608910 -69768.938 -1619111.8 -70211.332 427.86644 427.86644 47431.86 47431.86 -19527.332 -19786.069 15000 -1608381.7 -69746.033 -1618893.3 -70201.856 440.8549 440.8549 47431.047 47431.047 -12619.31 -12786.516 Loop time of 3017.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 838.110 hours/ns, 0.331 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2056.8 | 2056.8 | 2056.8 | 0.0 | 68.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46417 | 0.46417 | 0.46417 | 0.0 | 0.02 Output | 0.018422 | 0.018422 | 0.018422 | 0.0 | 0.00 Modify | 959.68 | 959.68 | 959.68 | 0.0 | 31.81 Other | | 0.2014 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49224e+06 ave 6.49224e+06 max 6.49224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492244 Ave neighs/atom = 811.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 452.093308453256, Press = -106.495986810928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1608381.7 -69746.033 -1618893.3 -70201.856 440.8549 440.8549 47431.047 47431.047 -12619.31 -12786.516 16000 -1608918.2 -69769.298 -1619142.2 -70212.651 428.79429 428.79429 47422.086 47422.086 18746.85 18995.246 Loop time of 3034.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 842.949 hours/ns, 0.330 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2072.3 | 2072.3 | 2072.3 | 0.0 | 68.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5073 | 0.5073 | 0.5073 | 0.0 | 0.02 Output | 0.008687 | 0.008687 | 0.008687 | 0.0 | 0.00 Modify | 961.64 | 961.64 | 961.64 | 0.0 | 31.69 Other | | 0.1636 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4933e+06 ave 6.4933e+06 max 6.4933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493301 Ave neighs/atom = 811.663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 450.726219339602, Press = -71.6581067843669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1608918.2 -69769.298 -1619142.2 -70212.651 428.79429 428.79429 47422.086 47422.086 18746.85 18995.246 17000 -1609281.6 -69785.056 -1619411.6 -70224.331 424.84998 424.84998 47421.941 47421.941 9289.3626 9412.4467 Loop time of 3047.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 846.452 hours/ns, 0.328 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2069.4 | 2069.4 | 2069.4 | 0.0 | 67.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46975 | 0.46975 | 0.46975 | 0.0 | 0.02 Output | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.00 Modify | 977.15 | 977.15 | 977.15 | 0.0 | 32.07 Other | | 0.1764 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49393e+06 ave 6.49393e+06 max 6.49393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493926 Ave neighs/atom = 811.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 449.030244057113, Press = -198.120916772049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1609281.6 -69785.056 -1619411.6 -70224.331 424.84998 424.84998 47421.941 47421.941 9289.3626 9412.4467 18000 -1609045.1 -69774.798 -1619139.4 -70212.531 423.35894 423.35894 47436.008 47436.008 23856.615 24172.715 Loop time of 3023.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 839.828 hours/ns, 0.331 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2050 | 2050 | 2050 | 0.0 | 67.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47501 | 0.47501 | 0.47501 | 0.0 | 0.02 Output | 0.006747 | 0.006747 | 0.006747 | 0.0 | 0.00 Modify | 972.77 | 972.77 | 972.77 | 0.0 | 32.17 Other | | 0.157 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49382e+06 ave 6.49382e+06 max 6.49382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493820 Ave neighs/atom = 811.727 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 447.346442161512, Press = -208.844974077413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1609045.1 -69774.798 -1619139.4 -70212.531 423.35894 423.35894 47436.008 47436.008 23856.615 24172.715 19000 -1609125 -69778.265 -1619332.2 -70220.889 428.08876 428.08876 47435.965 47435.965 17503.079 17734.995 Loop time of 3018.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 838.419 hours/ns, 0.331 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2056.7 | 2056.7 | 2056.7 | 0.0 | 68.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49355 | 0.49355 | 0.49355 | 0.0 | 0.02 Output | 0.0060391 | 0.0060391 | 0.0060391 | 0.0 | 0.00 Modify | 960.91 | 960.91 | 960.91 | 0.0 | 31.84 Other | | 0.2059 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49277e+06 ave 6.49277e+06 max 6.49277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492767 Ave neighs/atom = 811.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 445.641175804826, Press = -176.920306700236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1609125 -69778.265 -1619332.2 -70220.889 428.08876 428.08876 47435.965 47435.965 17503.079 17734.995 20000 -1609126.4 -69778.325 -1619159.8 -70213.413 420.80138 420.80138 47428.247 47428.247 -1756.2734 -1779.544 Loop time of 3047.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 846.517 hours/ns, 0.328 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2081.7 | 2081.7 | 2081.7 | 0.0 | 68.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46078 | 0.46078 | 0.46078 | 0.0 | 0.02 Output | 0.011279 | 0.011279 | 0.011279 | 0.0 | 0.00 Modify | 965.1 | 965.1 | 965.1 | 0.0 | 31.67 Other | | 0.1911 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49241e+06 ave 6.49241e+06 max 6.49241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492409 Ave neighs/atom = 811.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 444.087408146742, Press = -166.533807994866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1609126.4 -69778.325 -1619159.8 -70213.413 420.80138 420.80138 47428.247 47428.247 -1756.2734 -1779.544 21000 -1609154.2 -69779.529 -1619358.4 -70222.024 427.96546 427.96546 47434.515 47434.515 -10799.713 -10942.809 Loop time of 3077.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 854.823 hours/ns, 0.325 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2108.9 | 2108.9 | 2108.9 | 0.0 | 68.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4878 | 0.4878 | 0.4878 | 0.0 | 0.02 Output | 0.0079658 | 0.0079658 | 0.0079658 | 0.0 | 0.00 Modify | 967.83 | 967.83 | 967.83 | 0.0 | 31.45 Other | | 0.1595 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49328e+06 ave 6.49328e+06 max 6.49328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493281 Ave neighs/atom = 811.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 442.927045812102, Press = -158.105868571088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1609154.2 -69779.529 -1619358.4 -70222.024 427.96546 427.96546 47434.515 47434.515 -10799.713 -10942.809 22000 -1609525.2 -69795.619 -1619560.3 -70230.782 420.87374 420.87374 47437.797 47437.797 -30857.288 -31266.147 Loop time of 3048.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 846.782 hours/ns, 0.328 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2082.3 | 2082.3 | 2082.3 | 0.0 | 68.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43326 | 0.43326 | 0.43326 | 0.0 | 0.01 Output | 0.002075 | 0.002075 | 0.002075 | 0.0 | 0.00 Modify | 965.51 | 965.51 | 965.51 | 0.0 | 31.67 Other | | 0.2068 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49218e+06 ave 6.49218e+06 max 6.49218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492178 Ave neighs/atom = 811.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 441.651196560755, Press = -155.853577438007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1609525.2 -69795.619 -1619560.3 -70230.782 420.87374 420.87374 47437.797 47437.797 -30857.288 -31266.147 23000 -1609235.7 -69783.066 -1619241.5 -70216.955 419.64201 419.64201 47433.866 47433.866 -7750.029 -7852.7169 Loop time of 3062.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 850.779 hours/ns, 0.326 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2093.1 | 2093.1 | 2093.1 | 0.0 | 68.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43711 | 0.43711 | 0.43711 | 0.0 | 0.01 Output | 0.005214 | 0.005214 | 0.005214 | 0.0 | 0.00 Modify | 969.04 | 969.04 | 969.04 | 0.0 | 31.64 Other | | 0.1711 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49157e+06 ave 6.49157e+06 max 6.49157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491569 Ave neighs/atom = 811.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 440.607677767456, Press = -154.429675521855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1609235.7 -69783.066 -1619241.5 -70216.955 419.64201 419.64201 47433.866 47433.866 -7750.029 -7852.7169 24000 -1609387.6 -69789.652 -1619249.8 -70217.315 413.61996 413.61996 47432.839 47432.839 9787.574 9917.2594 Loop time of 3039.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 844.420 hours/ns, 0.329 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2079.4 | 2079.4 | 2079.4 | 0.0 | 68.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41018 | 0.41018 | 0.41018 | 0.0 | 0.01 Output | 0.003505 | 0.003505 | 0.003505 | 0.0 | 0.00 Modify | 959.9 | 959.9 | 959.9 | 0.0 | 31.58 Other | | 0.1483 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49254e+06 ave 6.49254e+06 max 6.49254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492536 Ave neighs/atom = 811.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 439.506064628366, Press = -166.975251047356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1609387.6 -69789.652 -1619249.8 -70217.315 413.61996 413.61996 47432.839 47432.839 9787.574 9917.2594 25000 -1609235.2 -69783.043 -1619357.4 -70221.984 424.52801 424.52801 47438.091 47438.091 -33319.648 -33761.133 Loop time of 3014.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 837.247 hours/ns, 0.332 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2052.8 | 2052.8 | 2052.8 | 0.0 | 68.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43364 | 0.43364 | 0.43364 | 0.0 | 0.01 Output | 0.0063729 | 0.0063729 | 0.0063729 | 0.0 | 0.00 Modify | 960.72 | 960.72 | 960.72 | 0.0 | 31.87 Other | | 0.1536 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49242e+06 ave 6.49242e+06 max 6.49242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492420 Ave neighs/atom = 811.553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 438.595596548135, Press = -166.716800281631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1609235.2 -69783.043 -1619357.4 -70221.984 424.52801 424.52801 47438.091 47438.091 -33319.648 -33761.133 26000 -1609480.5 -69793.682 -1619432 -70225.219 417.36697 417.36697 47424.912 47424.912 10758.861 10901.416 Loop time of 3061.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 850.296 hours/ns, 0.327 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2095.5 | 2095.5 | 2095.5 | 0.0 | 68.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4357 | 0.4357 | 0.4357 | 0.0 | 0.01 Output | 0.004369 | 0.004369 | 0.004369 | 0.0 | 0.00 Modify | 964.98 | 964.98 | 964.98 | 0.0 | 31.52 Other | | 0.1829 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49154e+06 ave 6.49154e+06 max 6.49154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491535 Ave neighs/atom = 811.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 437.664803012081, Press = -89.591420049317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1609480.5 -69793.682 -1619432 -70225.219 417.36697 417.36697 47424.912 47424.912 10758.861 10901.416 27000 -1609513.5 -69795.11 -1619391.6 -70223.465 414.28863 414.28863 47425.043 47425.043 -11476.212 -11628.272 Loop time of 3055.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 848.834 hours/ns, 0.327 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2104.5 | 2104.5 | 2104.5 | 0.0 | 68.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4683 | 0.4683 | 0.4683 | 0.0 | 0.02 Output | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 0.00 Modify | 950.66 | 950.66 | 950.66 | 0.0 | 31.11 Other | | 0.1978 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4925e+06 ave 6.4925e+06 max 6.4925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492504 Ave neighs/atom = 811.563 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 436.779917667698, Press = -33.3027295751269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1609513.5 -69795.11 -1619391.6 -70223.465 414.28863 414.28863 47425.043 47425.043 -11476.212 -11628.272 28000 -1609722.1 -69804.156 -1619542.6 -70230.011 411.87147 411.87147 47426.137 47426.137 16641.595 16862.097 Loop time of 2846.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 790.590 hours/ns, 0.351 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1957.9 | 1957.9 | 1957.9 | 0.0 | 68.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4387 | 0.4387 | 0.4387 | 0.0 | 0.02 Output | 0.0044219 | 0.0044219 | 0.0044219 | 0.0 | 0.00 Modify | 887.63 | 887.63 | 887.63 | 0.0 | 31.19 Other | | 0.1645 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49334e+06 ave 6.49334e+06 max 6.49334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493344 Ave neighs/atom = 811.668 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 435.926445286571, Press = -40.5151232767373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1609722.1 -69804.156 -1619542.6 -70230.011 411.87147 411.87147 47426.137 47426.137 16641.595 16862.097 29000 -1609695.7 -69803.012 -1619627.5 -70233.695 416.54142 416.54142 47431.085 47431.085 18827.129 19076.588 Loop time of 2849.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 791.430 hours/ns, 0.351 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1965 | 1965 | 1965 | 0.0 | 68.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37768 | 0.37768 | 0.37768 | 0.0 | 0.01 Output | 0.0072091 | 0.0072091 | 0.0072091 | 0.0 | 0.00 Modify | 883.59 | 883.59 | 883.59 | 0.0 | 31.01 Other | | 0.1288 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49322e+06 ave 6.49322e+06 max 6.49322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493225 Ave neighs/atom = 811.653 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 435.084892995069, Press = -49.5589426873616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1609695.7 -69803.012 -1619627.5 -70233.695 416.54142 416.54142 47431.085 47431.085 18827.129 19076.588 30000 -1609930 -69813.171 -1619729.9 -70238.134 411.00871 411.00871 47439.932 47439.932 -1749.0877 -1772.2631 Loop time of 2841.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 789.190 hours/ns, 0.352 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1947.4 | 1947.4 | 1947.4 | 0.0 | 68.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47411 | 0.47411 | 0.47411 | 0.0 | 0.02 Output | 0.007164 | 0.007164 | 0.007164 | 0.0 | 0.00 Modify | 892.89 | 892.89 | 892.89 | 0.0 | 31.43 Other | | 0.3091 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4922e+06 ave 6.4922e+06 max 6.4922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492204 Ave neighs/atom = 811.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 434.084334064693, Press = -56.5024533567389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1609930 -69813.171 -1619729.9 -70238.134 411.00871 411.00871 47439.932 47439.932 -1749.0877 -1772.2631 31000 -1610280.2 -69828.359 -1619924.7 -70246.582 404.49008 404.49008 47435.851 47435.851 4047.8625 4101.4967 Loop time of 3253.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 903.712 hours/ns, 0.307 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2210.7 | 2210.7 | 2210.7 | 0.0 | 67.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5343 | 0.5343 | 0.5343 | 0.0 | 0.02 Output | 0.0075109 | 0.0075109 | 0.0075109 | 0.0 | 0.00 Modify | 1042 | 1042 | 1042 | 0.0 | 32.03 Other | | 0.1874 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49124e+06 ave 6.49124e+06 max 6.49124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491235 Ave neighs/atom = 811.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 433.114002653532, Press = -22.6040608434399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1610280.2 -69828.359 -1619924.7 -70246.582 404.49008 404.49008 47435.851 47435.851 4047.8625 4101.4967 32000 -1609535.4 -69796.062 -1619346.2 -70221.495 411.46316 411.46316 47429.294 47429.294 -4941.4984 -5006.9733 Loop time of 3171.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 880.946 hours/ns, 0.315 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2163.9 | 2163.9 | 2163.9 | 0.0 | 68.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49985 | 0.49985 | 0.49985 | 0.0 | 0.02 Output | 0.0036659 | 0.0036659 | 0.0036659 | 0.0 | 0.00 Modify | 1006.8 | 1006.8 | 1006.8 | 0.0 | 31.74 Other | | 0.2251 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49202e+06 ave 6.49202e+06 max 6.49202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492017 Ave neighs/atom = 811.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 432.188432018587, Press = -38.8668337254128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1609535.4 -69796.062 -1619346.2 -70221.495 411.46316 411.46316 47429.294 47429.294 -4941.4984 -5006.9733 33000 -1610056.9 -69818.676 -1619773.6 -70240.033 407.52043 407.52043 47429.246 47429.246 16.08216 16.295248 Loop time of 2655.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 737.551 hours/ns, 0.377 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1821.2 | 1821.2 | 1821.2 | 0.0 | 68.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35814 | 0.35814 | 0.35814 | 0.0 | 0.01 Output | 0.00488 | 0.00488 | 0.00488 | 0.0 | 0.00 Modify | 833.49 | 833.49 | 833.49 | 0.0 | 31.39 Other | | 0.1626 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49249e+06 ave 6.49249e+06 max 6.49249e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492486 Ave neighs/atom = 811.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 431.456931300234, Press = -35.2274071538481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1610056.9 -69818.676 -1619773.6 -70240.033 407.52043 407.52043 47429.246 47429.246 16.082162 16.29525 34000 -1610164.1 -69823.324 -1619852 -70243.431 406.31253 406.31253 47428.351 47428.351 1650.1997 1672.0648 Loop time of 2657.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 738.194 hours/ns, 0.376 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1822.1 | 1822.1 | 1822.1 | 0.0 | 68.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36431 | 0.36431 | 0.36431 | 0.0 | 0.01 Output | 0.022074 | 0.022074 | 0.022074 | 0.0 | 0.00 Modify | 834.88 | 834.88 | 834.88 | 0.0 | 31.42 Other | | 0.1386 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49268e+06 ave 6.49268e+06 max 6.49268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492677 Ave neighs/atom = 811.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 430.884618704795, Press = -0.267651698378112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1610164.1 -69823.324 -1619852 -70243.431 406.31253 406.31253 47428.351 47428.351 1650.1997 1672.0648 35000 -1609903.4 -69812.017 -1619689.5 -70236.382 410.4299 410.4299 47434.427 47434.427 -31772.978 -32193.97 Loop time of 2668.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 741.202 hours/ns, 0.375 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1828 | 1828 | 1828 | 0.0 | 68.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3602 | 0.3602 | 0.3602 | 0.0 | 0.01 Output | 0.010225 | 0.010225 | 0.010225 | 0.0 | 0.00 Modify | 839.82 | 839.82 | 839.82 | 0.0 | 31.47 Other | | 0.1299 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49274e+06 ave 6.49274e+06 max 6.49274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492739 Ave neighs/atom = 811.592 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 430.234494493998, Press = -35.1582128120097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1609903.4 -69812.017 -1619689.5 -70236.382 410.4299 410.4299 47434.427 47434.427 -31772.978 -32193.97 36000 -1610443 -69835.417 -1619961.2 -70248.165 399.1949 399.1949 47423.796 47423.796 -131.22354 -132.96225 Loop time of 2691.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 747.557 hours/ns, 0.372 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1849.1 | 1849.1 | 1849.1 | 0.0 | 68.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38041 | 0.38041 | 0.38041 | 0.0 | 0.01 Output | 0.0042682 | 0.0042682 | 0.0042682 | 0.0 | 0.00 Modify | 841.59 | 841.59 | 841.59 | 0.0 | 31.27 Other | | 0.107 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49184e+06 ave 6.49184e+06 max 6.49184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491837 Ave neighs/atom = 811.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 429.434544614882, Press = -26.8483323978892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1610443 -69835.417 -1619961.2 -70248.165 399.1949 399.1949 47423.796 47423.796 -131.22354 -132.96225 37000 -1609724.2 -69804.248 -1619674.7 -70235.74 417.32349 417.32349 47426.232 47426.232 14557.046 14749.927 Loop time of 2687.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 746.567 hours/ns, 0.372 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1847.4 | 1847.4 | 1847.4 | 0.0 | 68.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36796 | 0.36796 | 0.36796 | 0.0 | 0.01 Output | 0.0046999 | 0.0046999 | 0.0046999 | 0.0 | 0.00 Modify | 839.63 | 839.63 | 839.63 | 0.0 | 31.24 Other | | 0.1993 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49341e+06 ave 6.49341e+06 max 6.49341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493406 Ave neighs/atom = 811.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 428.712630437289, Press = -21.3330640140116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1609724.2 -69804.248 -1619674.7 -70235.74 417.32349 417.32349 47426.232 47426.232 14557.046 14749.927 38000 -1610109.7 -69820.965 -1619851.4 -70243.403 408.56606 408.56606 47437.305 47437.305 -23815.135 -24130.686 Loop time of 2676.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 743.373 hours/ns, 0.374 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1826.7 | 1826.7 | 1826.7 | 0.0 | 68.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38188 | 0.38188 | 0.38188 | 0.0 | 0.01 Output | 0.018762 | 0.018762 | 0.018762 | 0.0 | 0.00 Modify | 848.88 | 848.88 | 848.88 | 0.0 | 31.72 Other | | 0.1374 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49345e+06 ave 6.49345e+06 max 6.49345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493451 Ave neighs/atom = 811.681 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 428.004351988611, Press = -36.1075334769616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1610109.7 -69820.965 -1619851.4 -70243.403 408.56606 408.56606 47437.305 47437.305 -23815.135 -24130.686 39000 -1610197.3 -69824.763 -1619882.6 -70244.756 406.20121 406.20121 47431.263 47431.263 4286.3207 4343.1144 Loop time of 2672.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 742.471 hours/ns, 0.374 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1823.7 | 1823.7 | 1823.7 | 0.0 | 68.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38069 | 0.38069 | 0.38069 | 0.0 | 0.01 Output | 0.0094702 | 0.0094702 | 0.0094702 | 0.0 | 0.00 Modify | 848.68 | 848.68 | 848.68 | 0.0 | 31.75 Other | | 0.1088 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49182e+06 ave 6.49182e+06 max 6.49182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491817 Ave neighs/atom = 811.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 427.446742429743, Press = -13.4815831676808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1610197.3 -69824.763 -1619882.6 -70244.756 406.20121 406.20121 47431.263 47431.263 4286.3207 4343.1144 40000 -1610323.8 -69830.247 -1619793.4 -70240.887 397.1562 397.1562 47441.32 47441.32 -4509.6507 -4569.4036 Loop time of 2682.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 745.138 hours/ns, 0.373 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1834.7 | 1834.7 | 1834.7 | 0.0 | 68.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35918 | 0.35918 | 0.35918 | 0.0 | 0.01 Output | 0.0045331 | 0.0045331 | 0.0045331 | 0.0 | 0.00 Modify | 847.28 | 847.28 | 847.28 | 0.0 | 31.59 Other | | 0.1578 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49218e+06 ave 6.49218e+06 max 6.49218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492176 Ave neighs/atom = 811.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 426.810290809762, Press = -11.8696368200679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1610323.8 -69830.247 -1619793.4 -70240.887 397.1562 397.1562 47441.32 47441.32 -4509.6507 -4569.4036 41000 -1609774.3 -69806.42 -1619764.9 -70239.653 419.00769 419.00769 47418.936 47418.936 5897.9948 5976.1432 Loop time of 2662.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 739.667 hours/ns, 0.376 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1821.6 | 1821.6 | 1821.6 | 0.0 | 68.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36481 | 0.36481 | 0.36481 | 0.0 | 0.01 Output | 0.013225 | 0.013225 | 0.013225 | 0.0 | 0.00 Modify | 840.64 | 840.64 | 840.64 | 0.0 | 31.57 Other | | 0.1429 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49087e+06 ave 6.49087e+06 max 6.49087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490874 Ave neighs/atom = 811.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 426.254776139737, Press = -8.35224962440068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1609774.3 -69806.42 -1619764.9 -70239.653 419.00769 419.00769 47418.936 47418.936 5897.9948 5976.1432 42000 -1610402.6 -69833.665 -1619919.9 -70246.377 399.15973 399.15973 47425.392 47425.392 -27363.254 -27725.817 Loop time of 2664.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 740.051 hours/ns, 0.375 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1818.4 | 1818.4 | 1818.4 | 0.0 | 68.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40504 | 0.40504 | 0.40504 | 0.0 | 0.02 Output | 0.013091 | 0.013091 | 0.013091 | 0.0 | 0.00 Modify | 845.19 | 845.19 | 845.19 | 0.0 | 31.72 Other | | 0.2079 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49474e+06 ave 6.49474e+06 max 6.49474e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494737 Ave neighs/atom = 811.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 425.632341320235, Press = 12.9236429309467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1610402.6 -69833.665 -1619919.9 -70246.377 399.15973 399.15973 47425.392 47425.392 -27363.254 -27725.817 43000 -1610139.9 -69822.272 -1619872.7 -70244.329 408.19792 408.19792 47434.535 47434.535 6709.8858 6798.7918 Loop time of 2670.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 741.896 hours/ns, 0.374 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1822.3 | 1822.3 | 1822.3 | 0.0 | 68.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45795 | 0.45795 | 0.45795 | 0.0 | 0.02 Output | 0.0082181 | 0.0082181 | 0.0082181 | 0.0 | 0.00 Modify | 847.91 | 847.91 | 847.91 | 0.0 | 31.75 Other | | 0.1742 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49345e+06 ave 6.49345e+06 max 6.49345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493446 Ave neighs/atom = 811.681 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 425.101083595706, Press = 1.29727550518103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1610139.9 -69822.272 -1619872.7 -70244.329 408.19792 408.19792 47434.535 47434.535 6709.8858 6798.7918 44000 -1610488 -69837.367 -1619999.5 -70249.829 398.91716 398.91716 47423.258 47423.258 5857.5473 5935.1598 Loop time of 2652.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 736.733 hours/ns, 0.377 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1804.7 | 1804.7 | 1804.7 | 0.0 | 68.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46025 | 0.46025 | 0.46025 | 0.0 | 0.02 Output | 0.0030081 | 0.0030081 | 0.0030081 | 0.0 | 0.00 Modify | 846.96 | 846.96 | 846.96 | 0.0 | 31.93 Other | | 0.09515 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4917e+06 ave 6.4917e+06 max 6.4917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491702 Ave neighs/atom = 811.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 424.584554809751, Press = 6.60756216197211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1610488 -69837.367 -1619999.5 -70249.829 398.91716 398.91716 47423.258 47423.258 5857.5473 5935.1598 45000 -1610391.1 -69833.167 -1620007.1 -70250.155 403.29526 403.29526 47426.104 47426.104 23892.018 24208.587 Loop time of 2709.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 752.549 hours/ns, 0.369 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1849.2 | 1849.2 | 1849.2 | 0.0 | 68.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38858 | 0.38858 | 0.38858 | 0.0 | 0.01 Output | 0.004303 | 0.004303 | 0.004303 | 0.0 | 0.00 Modify | 859.45 | 859.45 | 859.45 | 0.0 | 31.72 Other | | 0.1415 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49318e+06 ave 6.49318e+06 max 6.49318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493178 Ave neighs/atom = 811.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 424.02014829442, Press = -9.14489237907063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1610391.1 -69833.167 -1620007.1 -70250.155 403.29526 403.29526 47426.104 47426.104 23892.018 24208.587 46000 -1610277.6 -69828.247 -1619916.6 -70246.231 404.25873 404.25873 47425.332 47425.332 351.9995 356.6635 Loop time of 2694.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 748.400 hours/ns, 0.371 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1834.9 | 1834.9 | 1834.9 | 0.0 | 68.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4062 | 0.4062 | 0.4062 | 0.0 | 0.02 Output | 0.0073121 | 0.0073121 | 0.0073121 | 0.0 | 0.00 Modify | 858.8 | 858.8 | 858.8 | 0.0 | 31.88 Other | | 0.1397 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49244e+06 ave 6.49244e+06 max 6.49244e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492440 Ave neighs/atom = 811.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 423.592522185215, Press = -4.37774158379112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1610277.6 -69828.247 -1619916.6 -70246.231 404.25873 404.25873 47425.332 47425.332 351.9995 356.6635 47000 -1610176.6 -69823.867 -1619808.5 -70241.544 403.96145 403.96145 47431.937 47431.937 -44944.793 -45540.312 Loop time of 2667.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 741.070 hours/ns, 0.375 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1812 | 1812 | 1812 | 0.0 | 67.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37739 | 0.37739 | 0.37739 | 0.0 | 0.01 Output | 0.005183 | 0.005183 | 0.005183 | 0.0 | 0.00 Modify | 855.31 | 855.31 | 855.31 | 0.0 | 32.06 Other | | 0.1129 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49304e+06 ave 6.49304e+06 max 6.49304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493037 Ave neighs/atom = 811.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 423.143514518092, Press = -23.3376846391397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1610176.6 -69823.867 -1619808.5 -70241.544 403.96145 403.96145 47431.937 47431.937 -44944.793 -45540.312 48000 -1610322.2 -69830.178 -1620091.9 -70253.832 409.7425 409.7425 47438.415 47438.415 -9605.0835 -9732.3509 Loop time of 2671.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 742.186 hours/ns, 0.374 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1814.6 | 1814.6 | 1814.6 | 0.0 | 67.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4242 | 0.4242 | 0.4242 | 0.0 | 0.02 Output | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.00 Modify | 856.72 | 856.72 | 856.72 | 0.0 | 32.06 Other | | 0.1151 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49217e+06 ave 6.49217e+06 max 6.49217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492166 Ave neighs/atom = 811.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 422.665881291393, Press = -10.3906091072438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1610322.2 -69830.178 -1620091.9 -70253.832 409.7425 409.7425 47438.415 47438.415 -9605.0835 -9732.3509 49000 -1610615.9 -69842.914 -1620082.8 -70253.44 397.04567 397.04567 47420.143 47420.143 -3907.2008 -3958.9712 Loop time of 2699.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 749.862 hours/ns, 0.370 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1832.5 | 1832.5 | 1832.5 | 0.0 | 67.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37623 | 0.37623 | 0.37623 | 0.0 | 0.01 Output | 0.017486 | 0.017486 | 0.017486 | 0.0 | 0.00 Modify | 866.45 | 866.45 | 866.45 | 0.0 | 32.10 Other | | 0.1341 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49148e+06 ave 6.49148e+06 max 6.49148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491484 Ave neighs/atom = 811.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 422.1411990971, Press = -17.3723053827203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1610615.9 -69842.914 -1620082.8 -70253.44 397.04567 397.04567 47420.143 47420.143 -3907.2008 -3958.9712 50000 -1610226.5 -69826.03 -1620002.3 -70249.948 409.99785 409.99785 47416.825 47416.825 26650.01 27003.123 Loop time of 2696.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 749.137 hours/ns, 0.371 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1838.7 | 1838.7 | 1838.7 | 0.0 | 68.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37212 | 0.37212 | 0.37212 | 0.0 | 0.01 Output | 0.006458 | 0.006458 | 0.006458 | 0.0 | 0.00 Modify | 857.68 | 857.68 | 857.68 | 0.0 | 31.80 Other | | 0.1348 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4935e+06 ave 6.4935e+06 max 6.4935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493495 Ave neighs/atom = 811.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 421.664377141952, Press = -18.0910420115153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1610226.5 -69826.03 -1620002.3 -70249.948 409.99785 409.99785 47416.825 47416.825 26650.01 27003.123 51000 -1609974.4 -69815.098 -1619681.6 -70236.042 407.12124 407.12124 47423.833 47423.833 -28899.345 -29282.261 Loop time of 2705.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 751.487 hours/ns, 0.370 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1846.1 | 1846.1 | 1846.1 | 0.0 | 68.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35924 | 0.35924 | 0.35924 | 0.0 | 0.01 Output | 0.0041671 | 0.0041671 | 0.0041671 | 0.0 | 0.00 Modify | 858.8 | 858.8 | 858.8 | 0.0 | 31.74 Other | | 0.1288 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49348e+06 ave 6.49348e+06 max 6.49348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493477 Ave neighs/atom = 811.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 421.272765175119, Press = -25.3729988598621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1609974.4 -69815.098 -1619681.6 -70236.042 407.12124 407.12124 47423.833 47423.833 -28899.345 -29282.261 52000 -1610096.2 -69820.379 -1619760.3 -70239.453 405.31245 405.31245 47429.776 47429.776 30050.412 30448.58 Loop time of 2727.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 757.669 hours/ns, 0.367 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1856.3 | 1856.3 | 1856.3 | 0.0 | 68.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43304 | 0.43304 | 0.43304 | 0.0 | 0.02 Output | 0.0058351 | 0.0058351 | 0.0058351 | 0.0 | 0.00 Modify | 870.76 | 870.76 | 870.76 | 0.0 | 31.92 Other | | 0.1298 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49334e+06 ave 6.49334e+06 max 6.49334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493339 Ave neighs/atom = 811.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 420.931647922755, Press = -11.7389202158313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1610096.2 -69820.379 -1619760.3 -70239.453 405.31245 405.31245 47429.776 47429.776 30050.412 30448.58 53000 -1610045.8 -69818.194 -1619626.8 -70233.666 401.82863 401.82863 47437.353 47437.353 -12633.061 -12800.449 Loop time of 2715.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 754.321 hours/ns, 0.368 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1838.6 | 1838.6 | 1838.6 | 0.0 | 67.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39136 | 0.39136 | 0.39136 | 0.0 | 0.01 Output | 0.0080919 | 0.0080919 | 0.0080919 | 0.0 | 0.00 Modify | 876.41 | 876.41 | 876.41 | 0.0 | 32.27 Other | | 0.1326 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49231e+06 ave 6.49231e+06 max 6.49231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492308 Ave neighs/atom = 811.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 420.607070544187, Press = -43.063009750747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1610045.8 -69818.194 -1619626.8 -70233.666 401.82863 401.82863 47437.353 47437.353 -12633.061 -12800.449 54000 -1610396.1 -69833.385 -1619837.8 -70242.813 395.98385 395.98385 47418.985 47418.985 -4739.4082 -4802.2054 Loop time of 2754.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 765.207 hours/ns, 0.363 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1853.9 | 1853.9 | 1853.9 | 0.0 | 67.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38914 | 0.38914 | 0.38914 | 0.0 | 0.01 Output | 0.0072181 | 0.0072181 | 0.0072181 | 0.0 | 0.00 Modify | 900.26 | 900.26 | 900.26 | 0.0 | 32.68 Other | | 0.2046 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4913e+06 ave 6.4913e+06 max 6.4913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491303 Ave neighs/atom = 811.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 420.215698529063, Press = -36.2414229091253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1610396.1 -69833.385 -1619837.8 -70242.813 395.98385 395.98385 47418.985 47418.985 -4739.4082 -4802.2054 55000 -1610366.1 -69832.082 -1619986.6 -70249.267 403.48655 403.48655 47435.457 47435.457 -5310.4846 -5380.8485 Loop time of 2771.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 769.953 hours/ns, 0.361 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1858.6 | 1858.6 | 1858.6 | 0.0 | 67.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42917 | 0.42917 | 0.42917 | 0.0 | 0.02 Output | 0.0045938 | 0.0045938 | 0.0045938 | 0.0 | 0.00 Modify | 912.69 | 912.69 | 912.69 | 0.0 | 32.93 Other | | 0.1036 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49362e+06 ave 6.49362e+06 max 6.49362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493623 Ave neighs/atom = 811.703 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 419.877762558411, Press = -31.1259693930054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1610366.1 -69832.082 -1619986.6 -70249.267 403.48655 403.48655 47435.457 47435.457 -5310.4846 -5380.8485 56000 -1610358.8 -69831.768 -1619901.2 -70245.564 400.20778 400.20778 47438.59 47438.59 -56810.001 -57562.733 Loop time of 2769.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 769.170 hours/ns, 0.361 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1852.8 | 1852.8 | 1852.8 | 0.0 | 66.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38922 | 0.38922 | 0.38922 | 0.0 | 0.01 Output | 0.0075829 | 0.0075829 | 0.0075829 | 0.0 | 0.00 Modify | 915.71 | 915.71 | 915.71 | 0.0 | 33.07 Other | | 0.1243 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49128e+06 ave 6.49128e+06 max 6.49128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491279 Ave neighs/atom = 811.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 419.541153194383, Press = -39.4761539470272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1610358.8 -69831.768 -1619901.2 -70245.564 400.20778 400.20778 47438.59 47438.59 -56810.001 -57562.733 57000 -1610909.7 -69855.657 -1620223.5 -70259.538 390.61833 390.61833 47435.057 47435.057 -33668.299 -34114.404 Loop time of 2769.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 769.287 hours/ns, 0.361 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1856.7 | 1856.7 | 1856.7 | 0.0 | 67.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36197 | 0.36197 | 0.36197 | 0.0 | 0.01 Output | 0.005635 | 0.005635 | 0.005635 | 0.0 | 0.00 Modify | 912.25 | 912.25 | 912.25 | 0.0 | 32.94 Other | | 0.1142 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49091e+06 ave 6.49091e+06 max 6.49091e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490912 Ave neighs/atom = 811.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 419.143204153197, Press = -15.742702974544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1610909.7 -69855.657 -1620223.5 -70259.538 390.61833 390.61833 47435.057 47435.057 -33668.299 -34114.404 58000 -1610481.2 -69837.072 -1619977.8 -70248.885 398.29014 398.29014 47400.384 47400.384 36094.95 36573.208 Loop time of 2766.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 768.574 hours/ns, 0.361 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1856 | 1856 | 1856 | 0.0 | 67.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36256 | 0.36256 | 0.36256 | 0.0 | 0.01 Output | 0.0075371 | 0.0075371 | 0.0075371 | 0.0 | 0.00 Modify | 910.35 | 910.35 | 910.35 | 0.0 | 32.90 Other | | 0.1206 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49164e+06 ave 6.49164e+06 max 6.49164e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491640 Ave neighs/atom = 811.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 418.775467733808, Press = -13.0813917665519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1610481.2 -69837.072 -1619977.8 -70248.885 398.29014 398.29014 47400.384 47400.384 36094.95 36573.208 59000 -1610498.4 -69837.818 -1620083.8 -70253.48 402.01322 402.01322 47427.815 47427.815 8064.9449 8171.8054 Loop time of 2822.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 784.127 hours/ns, 0.354 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1903.6 | 1903.6 | 1903.6 | 0.0 | 67.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36439 | 0.36439 | 0.36439 | 0.0 | 0.01 Output | 0.0054569 | 0.0054569 | 0.0054569 | 0.0 | 0.00 Modify | 918.83 | 918.83 | 918.83 | 0.0 | 32.55 Other | | 0.09923 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49631e+06 ave 6.49631e+06 max 6.49631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6496310 Ave neighs/atom = 812.039 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 418.365029735063, Press = 13.466342242651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1610498.4 -69837.818 -1620083.8 -70253.48 402.01322 402.01322 47427.815 47427.815 8064.9449 8171.8054 60000 -1610548.3 -69839.982 -1620115.5 -70254.855 401.24981 401.24981 47430.108 47430.108 -693.80388 -702.99678 Loop time of 2862.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 795.183 hours/ns, 0.349 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1924.5 | 1924.5 | 1924.5 | 0.0 | 67.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47952 | 0.47952 | 0.47952 | 0.0 | 0.02 Output | 0.0055661 | 0.0055661 | 0.0055661 | 0.0 | 0.00 Modify | 937.47 | 937.47 | 937.47 | 0.0 | 32.75 Other | | 0.227 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49214e+06 ave 6.49214e+06 max 6.49214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492143 Ave neighs/atom = 811.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 417.955737784179, Press = 11.4810368812846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -1610548.3 -69839.982 -1620115.5 -70254.855 401.24981 401.24981 47430.108 47430.108 -693.80388 -702.99678 61000 -1610658.2 -69844.751 -1620121.5 -70255.116 396.88919 396.88919 47431.414 47431.414 -11404.656 -11555.767 Loop time of 2843.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 789.757 hours/ns, 0.352 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1905.1 | 1905.1 | 1905.1 | 0.0 | 67.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45776 | 0.45776 | 0.45776 | 0.0 | 0.02 Output | 0.0043199 | 0.0043199 | 0.0043199 | 0.0 | 0.00 Modify | 937.45 | 937.45 | 937.45 | 0.0 | 32.97 Other | | 0.1274 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49221e+06 ave 6.49221e+06 max 6.49221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492213 Ave neighs/atom = 811.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 417.643271914321, Press = 14.3663981685535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -1610658.2 -69844.751 -1620121.5 -70255.116 396.88919 396.88919 47431.414 47431.414 -11404.656 -11555.767 62000 -1610567.6 -69840.819 -1620088.6 -70253.692 399.31522 399.31522 47420.486 47420.486 2295.8436 2326.2635 Loop time of 2836.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 787.887 hours/ns, 0.353 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1906.8 | 1906.8 | 1906.8 | 0.0 | 67.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40122 | 0.40122 | 0.40122 | 0.0 | 0.01 Output | 0.0037801 | 0.0037801 | 0.0037801 | 0.0 | 0.00 Modify | 929.04 | 929.04 | 929.04 | 0.0 | 32.75 Other | | 0.1765 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49211e+06 ave 6.49211e+06 max 6.49211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492114 Ave neighs/atom = 811.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 417.324134299598, Press = 12.9285747628679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -1610567.6 -69840.819 -1620088.6 -70253.692 399.31522 399.31522 47420.486 47420.486 2295.8436 2326.2635 63000 -1610209.8 -69825.303 -1619700.6 -70236.865 398.04693 398.04693 47444.105 47444.105 -27741.421 -28108.994 Loop time of 2785.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 773.683 hours/ns, 0.359 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1864 | 1864 | 1864 | 0.0 | 66.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41782 | 0.41782 | 0.41782 | 0.0 | 0.02 Output | 0.0045471 | 0.0045471 | 0.0045471 | 0.0 | 0.00 Modify | 920.66 | 920.66 | 920.66 | 0.0 | 33.05 Other | | 0.1309 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49336e+06 ave 6.49336e+06 max 6.49336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493364 Ave neighs/atom = 811.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 417.108504908138, Press = 30.656745149959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -1610209.8 -69825.303 -1619700.6 -70236.865 398.04693 398.04693 47444.105 47444.105 -27741.421 -28108.994 64000 -1610744.8 -69848.504 -1620200.8 -70258.556 396.58659 396.58659 47425.282 47425.282 -4067.6768 -4121.5735 Loop time of 2351.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 653.149 hours/ns, 0.425 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1540.5 | 1540.5 | 1540.5 | 0.0 | 65.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30766 | 0.30766 | 0.30766 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 810.45 | 810.45 | 810.45 | 0.0 | 34.47 Other | | 0.08703 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49059e+06 ave 6.49059e+06 max 6.49059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490594 Ave neighs/atom = 811.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 416.794310928087, Press = 4.97369882300406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -1610744.8 -69848.504 -1620200.8 -70258.556 396.58659 396.58659 47425.282 47425.282 -4067.6768 -4121.5735 65000 -1610550.9 -69840.098 -1620038.9 -70251.536 397.92834 397.92834 47422.76 47422.76 6916.7252 7008.3718 Loop time of 2356.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 654.627 hours/ns, 0.424 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1542.3 | 1542.3 | 1542.3 | 0.0 | 65.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3348 | 0.3348 | 0.3348 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 813.91 | 813.91 | 813.91 | 0.0 | 34.54 Other | | 0.07927 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49299e+06 ave 6.49299e+06 max 6.49299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492988 Ave neighs/atom = 811.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 416.485275196196, Press = 9.34063724509267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -1610550.9 -69840.098 -1620038.9 -70251.536 397.92834 397.92834 47422.76 47422.76 6916.7252 7008.3718 66000 -1610515.3 -69838.552 -1620021.6 -70250.784 398.69576 398.69576 47440.977 47440.977 4432.4011 4491.1304 Loop time of 2376 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.001 hours/ns, 0.421 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1557 | 1557 | 1557 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30969 | 0.30969 | 0.30969 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 818.59 | 818.59 | 818.59 | 0.0 | 34.45 Other | | 0.06502 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49336e+06 ave 6.49336e+06 max 6.49336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493360 Ave neighs/atom = 811.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 416.228798677765, Press = 20.8070437171015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -1610515.3 -69838.552 -1620021.6 -70250.784 398.69576 398.69576 47440.977 47440.977 4432.4011 4491.1304 67000 -1610155.9 -69822.969 -1619737.1 -70238.448 401.83675 401.83675 47429.531 47429.531 19925.792 20189.809 Loop time of 2368.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 657.918 hours/ns, 0.422 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1558.4 | 1558.4 | 1558.4 | 0.0 | 65.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31552 | 0.31552 | 0.31552 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 809.73 | 809.73 | 809.73 | 0.0 | 34.19 Other | | 0.07751 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49094e+06 ave 6.49094e+06 max 6.49094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490945 Ave neighs/atom = 811.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 415.967507583639, Press = 9.58445150493573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -1610155.9 -69822.969 -1619737.1 -70238.448 401.83675 401.83675 47429.531 47429.531 19925.792 20189.809 68000 -1610547.6 -69839.954 -1619982.6 -70249.095 395.70649 395.70649 47425.692 47425.692 7388.7381 7486.6389 Loop time of 2403.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 667.568 hours/ns, 0.416 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1571.8 | 1571.8 | 1571.8 | 0.0 | 65.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32778 | 0.32778 | 0.32778 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 831.06 | 831.06 | 831.06 | 0.0 | 34.58 Other | | 0.07703 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4922e+06 ave 6.4922e+06 max 6.4922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492200 Ave neighs/atom = 811.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 415.734025534178, Press = -4.0546513671831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -1610547.6 -69839.954 -1619982.6 -70249.095 395.70649 395.70649 47425.692 47425.692 7388.7381 7486.6389 69000 -1610496.8 -69837.751 -1619949.1 -70247.64 396.42966 396.42966 47426.702 47426.702 -9381.9518 -9506.2626 Loop time of 2358.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.120 hours/ns, 0.424 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1547.9 | 1547.9 | 1547.9 | 0.0 | 65.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32265 | 0.32265 | 0.32265 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 810.15 | 810.15 | 810.15 | 0.0 | 34.35 Other | | 0.0805 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4931e+06 ave 6.4931e+06 max 6.4931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493101 Ave neighs/atom = 811.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 415.43521731238, Press = 3.26694015259357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -1610496.8 -69837.751 -1619949.1 -70247.64 396.42966 396.42966 47426.702 47426.702 -9381.9518 -9506.2626 70000 -1610634.8 -69843.735 -1620085 -70253.533 396.34142 396.34142 47408.75 47408.75 36311.986 36793.12 Loop time of 2365.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.967 hours/ns, 0.423 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1550.6 | 1550.6 | 1550.6 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33068 | 0.33068 | 0.33068 | 0.0 | 0.01 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 814.08 | 814.08 | 814.08 | 0.0 | 34.42 Other | | 0.06533 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49302e+06 ave 6.49302e+06 max 6.49302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493024 Ave neighs/atom = 811.628 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 415.167121804543, Press = 1.58862834698041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -1610634.8 -69843.735 -1620085 -70253.533 396.34142 396.34142 47408.75 47408.75 36311.986 36793.12 71000 -1610420.1 -69834.423 -1620083.7 -70253.477 405.29339 405.29339 47424.219 47424.219 24131.178 24450.916 Loop time of 2395.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 665.521 hours/ns, 0.417 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1571.8 | 1571.8 | 1571.8 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28802 | 0.28802 | 0.28802 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 823.72 | 823.72 | 823.72 | 0.0 | 34.38 Other | | 0.07317 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49483e+06 ave 6.49483e+06 max 6.49483e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494831 Ave neighs/atom = 811.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 414.902248838954, Press = -12.7567964459017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -1610420.1 -69834.423 -1620083.7 -70253.477 405.29339 405.29339 47424.219 47424.219 24131.178 24450.916 72000 -1610617.9 -69843 -1620117.9 -70254.961 398.4337 398.4337 47433.124 47433.124 -34723.028 -35183.108 Loop time of 2403.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 667.588 hours/ns, 0.416 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1580.5 | 1580.5 | 1580.5 | 0.0 | 65.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2814 | 0.2814 | 0.2814 | 0.0 | 0.01 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 822.43 | 822.43 | 822.43 | 0.0 | 34.22 Other | | 0.06485 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49292e+06 ave 6.49292e+06 max 6.49292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492918 Ave neighs/atom = 811.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 414.649134821419, Press = -25.10706027238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -1610617.9 -69843 -1620117.9 -70254.961 398.4337 398.4337 47433.124 47433.124 -34723.028 -35183.108 73000 -1610555.5 -69840.294 -1620145.8 -70256.169 402.21809 402.21809 47422.179 47422.179 -8262.1155 -8371.5885 Loop time of 2371.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 658.760 hours/ns, 0.422 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1555.3 | 1555.3 | 1555.3 | 0.0 | 65.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3223 | 0.3223 | 0.3223 | 0.0 | 0.01 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 815.85 | 815.85 | 815.85 | 0.0 | 34.40 Other | | 0.06591 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49244e+06 ave 6.49244e+06 max 6.49244e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492440 Ave neighs/atom = 811.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 414.377758262547, Press = -36.2307953032453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -1610555.5 -69840.294 -1620145.8 -70256.169 402.21809 402.21809 47422.179 47422.179 -8262.1155 -8371.5885 74000 -1610511.7 -69838.398 -1619949.8 -70247.671 395.83317 395.83317 47434.438 47434.438 -26330.398 -26679.276 Loop time of 2380.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 661.286 hours/ns, 0.420 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1560 | 1560 | 1560 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33555 | 0.33555 | 0.33555 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 820.28 | 820.28 | 820.28 | 0.0 | 34.46 Other | | 0.06493 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49318e+06 ave 6.49318e+06 max 6.49318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493176 Ave neighs/atom = 811.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 414.141864220005, Press = -31.1070067537764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -1610511.7 -69838.398 -1619949.8 -70247.671 395.83317 395.83317 47434.438 47434.438 -26330.398 -26679.276 75000 -1610471.2 -69836.639 -1620144.1 -70256.098 405.68599 405.68599 47419.218 47419.218 31269.137 31683.453 Loop time of 2424.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 673.345 hours/ns, 0.413 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1590.1 | 1590.1 | 1590.1 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32692 | 0.32692 | 0.32692 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 833.57 | 833.57 | 833.57 | 0.0 | 34.39 Other | | 0.07921 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49154e+06 ave 6.49154e+06 max 6.49154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491540 Ave neighs/atom = 811.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 413.933208877241, Press = -10.1094016054282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -1610471.2 -69836.639 -1620144.1 -70256.098 405.68599 405.68599 47419.218 47419.218 31269.137 31683.453 76000 -1610782.9 -69850.159 -1620177 -70257.522 393.98691 393.98691 47417.36 47417.36 12461.209 12626.32 Loop time of 2477.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 688.105 hours/ns, 0.404 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1624.8 | 1624.8 | 1624.8 | 0.0 | 65.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30786 | 0.30786 | 0.30786 | 0.0 | 0.01 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 851.94 | 851.94 | 851.94 | 0.0 | 34.39 Other | | 0.1045 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49294e+06 ave 6.49294e+06 max 6.49294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492943 Ave neighs/atom = 811.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 413.665951061325, Press = -24.0361142535521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -1610782.9 -69850.159 -1620177 -70257.522 393.98691 393.98691 47417.36 47417.36 12461.209 12626.32 77000 -1610327.2 -69830.396 -1619709.5 -70237.25 393.4935 393.4935 47431.123 47431.123 -4086.0493 -4140.1894 Loop time of 2428.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 674.690 hours/ns, 0.412 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1585.2 | 1585.2 | 1585.2 | 0.0 | 65.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32212 | 0.32212 | 0.32212 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 843.33 | 843.33 | 843.33 | 0.0 | 34.72 Other | | 0.06532 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49362e+06 ave 6.49362e+06 max 6.49362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493619 Ave neighs/atom = 811.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 413.47854721566, Press = -25.2639901034231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -1610327.2 -69830.396 -1619709.5 -70237.25 393.4935 393.4935 47431.123 47431.123 -4086.0493 -4140.1894 78000 -1610684.5 -69845.888 -1620093.3 -70253.895 394.60902 394.60902 47422.81 47422.81 19286.068 19541.609 Loop time of 2413.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 670.517 hours/ns, 0.414 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1582.5 | 1582.5 | 1582.5 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3342 | 0.3342 | 0.3342 | 0.0 | 0.01 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 830.98 | 830.98 | 830.98 | 0.0 | 34.43 Other | | 0.07927 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4923e+06 ave 6.4923e+06 max 6.4923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492296 Ave neighs/atom = 811.537 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 413.262232145443, Press = -31.1404088008893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -1610684.5 -69845.888 -1620093.3 -70253.895 394.60902 394.60902 47422.81 47422.81 19286.068 19541.609 79000 -1610690.2 -69846.138 -1620144.9 -70256.131 396.52972 396.52972 47423.61 47423.61 1491.105 1510.8622 Loop time of 2446.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 679.687 hours/ns, 0.409 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1606.1 | 1606.1 | 1606.1 | 0.0 | 65.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35607 | 0.35607 | 0.35607 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 840.33 | 840.33 | 840.33 | 0.0 | 34.34 Other | | 0.09272 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49268e+06 ave 6.49268e+06 max 6.49268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492679 Ave neighs/atom = 811.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 413.040901474919, Press = -34.5619182955336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -1610690.2 -69846.138 -1620144.9 -70256.131 396.52972 396.52972 47423.61 47423.61 1491.105 1510.8622 80000 -1610945.9 -69857.224 -1620393.1 -70266.893 396.21699 396.21699 47424.664 47424.664 -7940.0861 -8045.2922 Loop time of 2448.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 680.009 hours/ns, 0.408 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1604.8 | 1604.8 | 1604.8 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34206 | 0.34206 | 0.34206 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 842.79 | 842.79 | 842.79 | 0.0 | 34.43 Other | | 0.07819 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49309e+06 ave 6.49309e+06 max 6.49309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493090 Ave neighs/atom = 811.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 412.831929783221, Press = -49.0187229037409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -1610945.9 -69857.224 -1620393.1 -70266.893 396.21699 396.21699 47424.664 47424.664 -7940.0861 -8045.2922 81000 -1610647.9 -69844.304 -1620070.8 -70252.921 395.19852 395.19852 47436.145 47436.145 8609.1173 8723.1882 Loop time of 2403.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 667.580 hours/ns, 0.416 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1579.6 | 1579.6 | 1579.6 | 0.0 | 65.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29769 | 0.29769 | 0.29769 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 823.32 | 823.32 | 823.32 | 0.0 | 34.26 Other | | 0.06519 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4929e+06 ave 6.4929e+06 max 6.4929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492895 Ave neighs/atom = 811.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 412.606877955147, Press = -42.6745157283779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -1610647.9 -69844.304 -1620070.8 -70252.921 395.19852 395.19852 47436.145 47436.145 8609.1173 8723.1882 82000 -1610433.8 -69835.021 -1619914.4 -70246.138 397.61718 397.61718 47418.073 47418.073 -9011.8957 -9131.3033 Loop time of 2410.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 669.562 hours/ns, 0.415 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1576.8 | 1576.8 | 1576.8 | 0.0 | 65.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30992 | 0.30992 | 0.30992 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 833.24 | 833.24 | 833.24 | 0.0 | 34.57 Other | | 0.09141 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49166e+06 ave 6.49166e+06 max 6.49166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491660 Ave neighs/atom = 811.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 412.450171551301, Press = -45.6119885838642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -1610433.8 -69835.021 -1619914.4 -70246.138 397.61718 397.61718 47418.073 47418.073 -9011.8957 -9131.3033 83000 -1610856.4 -69853.343 -1620219.1 -70259.348 392.67238 392.67238 47428.628 47428.628 9232.0673 9354.3922 Loop time of 2449.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 680.432 hours/ns, 0.408 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1603 | 1603 | 1603 | 0.0 | 65.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29364 | 0.29364 | 0.29364 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 846.21 | 846.21 | 846.21 | 0.0 | 34.55 Other | | 0.08323 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49396e+06 ave 6.49396e+06 max 6.49396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493965 Ave neighs/atom = 811.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 412.234837070847, Press = -39.1341923324658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -1610856.4 -69853.343 -1620219.1 -70259.348 392.67238 392.67238 47428.628 47428.628 9232.0673 9354.3922 84000 -1610785.3 -69850.261 -1620150.6 -70256.377 392.77983 392.77983 47423.913 47423.913 -5074.546 -5141.7837 Loop time of 2462.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 683.925 hours/ns, 0.406 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1609.9 | 1609.9 | 1609.9 | 0.0 | 65.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3112 | 0.3112 | 0.3112 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 851.78 | 851.78 | 851.78 | 0.0 | 34.60 Other | | 0.09148 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49248e+06 ave 6.49248e+06 max 6.49248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492476 Ave neighs/atom = 811.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 412.002967922599, Press = -43.8050577583404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -1610785.3 -69850.261 -1620150.6 -70256.377 392.77983 392.77983 47423.913 47423.913 -5074.546 -5141.7837 85000 -1610994 -69859.309 -1620292.4 -70262.528 389.97801 389.97801 47442.632 47442.632 -556.76303 -564.14014 Loop time of 2507.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 696.473 hours/ns, 0.399 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1640.1 | 1640.1 | 1640.1 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28992 | 0.28992 | 0.28992 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 866.77 | 866.77 | 866.77 | 0.0 | 34.57 Other | | 0.1043 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.493e+06 ave 6.493e+06 max 6.493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493003 Ave neighs/atom = 811.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 411.771171648959, Press = -31.477342987386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -1610994 -69859.309 -1620292.4 -70262.528 389.97801 389.97801 47442.632 47442.632 -556.76303 -564.14014 86000 -1610304.4 -69829.406 -1619729.2 -70238.106 395.27996 395.27996 47442.175 47442.175 -8625.3576 -8739.6436 Loop time of 2509.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 697.095 hours/ns, 0.398 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1649.8 | 1649.8 | 1649.8 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34505 | 0.34505 | 0.34505 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 859.35 | 859.35 | 859.35 | 0.0 | 34.24 Other | | 0.08381 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49058e+06 ave 6.49058e+06 max 6.49058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490583 Ave neighs/atom = 811.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 411.586042233381, Press = -36.0297139564551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -1610304.4 -69829.406 -1619729.2 -70238.106 395.27996 395.27996 47442.175 47442.175 -8625.3576 -8739.6436 87000 -1610482 -69837.11 -1620007.9 -70250.191 399.51706 399.51706 47425.738 47425.738 -12287.933 -12450.748 Loop time of 2455.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 682.165 hours/ns, 0.407 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1609.4 | 1609.4 | 1609.4 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2959 | 0.2959 | 0.2959 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 846.04 | 846.04 | 846.04 | 0.0 | 34.45 Other | | 0.06658 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49059e+06 ave 6.49059e+06 max 6.49059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490591 Ave neighs/atom = 811.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 411.427156859422, Press = -41.310211862896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -1610482 -69837.11 -1620007.9 -70250.191 399.51706 399.51706 47425.738 47425.738 -12287.933 -12450.748 88000 -1610872.4 -69854.036 -1620350.7 -70265.055 397.52197 397.52197 47433.414 47433.414 20340.393 20609.903 Loop time of 2524.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 701.275 hours/ns, 0.396 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1658.4 | 1658.4 | 1658.4 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32022 | 0.32022 | 0.32022 | 0.0 | 0.01 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 865.75 | 865.75 | 865.75 | 0.0 | 34.29 Other | | 0.07946 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49186e+06 ave 6.49186e+06 max 6.49186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491863 Ave neighs/atom = 811.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 411.270655638647, Press = -42.1188178798804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -1610872.4 -69854.036 -1620350.7 -70265.055 397.52197 397.52197 47433.414 47433.414 20340.393 20609.903 89000 -1610905.5 -69855.473 -1620236 -70260.082 391.32259 391.32259 47417.373 47417.373 13336.242 13512.947 Loop time of 2475.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 687.666 hours/ns, 0.404 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1617.9 | 1617.9 | 1617.9 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33261 | 0.33261 | 0.33261 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 857.26 | 857.26 | 857.26 | 0.0 | 34.63 Other | | 0.1035 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4919e+06 ave 6.4919e+06 max 6.4919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491904 Ave neighs/atom = 811.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 411.08393502791, Press = -58.9762920757693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -1610905.5 -69855.473 -1620236 -70260.082 391.32259 391.32259 47417.373 47417.373 13336.242 13512.947 90000 -1610564.3 -69840.679 -1619979.4 -70248.955 394.86874 394.86874 47429.477 47429.477 3383.0044 3427.8292 Loop time of 2529.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 702.743 hours/ns, 0.395 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1652.9 | 1652.9 | 1652.9 | 0.0 | 65.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39594 | 0.39594 | 0.39594 | 0.0 | 0.02 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 876.46 | 876.46 | 876.46 | 0.0 | 34.64 Other | | 0.07215 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49369e+06 ave 6.49369e+06 max 6.49369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493686 Ave neighs/atom = 811.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 410.886179316946, Press = -66.598931367517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -1610564.3 -69840.679 -1619979.4 -70248.955 394.86874 394.86874 47429.477 47429.477 3383.0044 3427.8292 91000 -1610815.9 -69851.589 -1620277.3 -70261.872 396.81111 396.81111 47426.317 47426.317 48420.854 49062.43 Loop time of 2523.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 701.102 hours/ns, 0.396 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1653.3 | 1653.3 | 1653.3 | 0.0 | 65.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29569 | 0.29569 | 0.29569 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 870.31 | 870.31 | 870.31 | 0.0 | 34.48 Other | | 0.07955 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49259e+06 ave 6.49259e+06 max 6.49259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492594 Ave neighs/atom = 811.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 410.684175957528, Press = -50.2772760979496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -1610815.9 -69851.589 -1620277.3 -70261.872 396.81111 396.81111 47426.317 47426.317 48420.854 49062.43 92000 -1610804.1 -69851.078 -1620432.4 -70268.599 403.81083 403.81083 47423.798 47423.798 -2393.2613 -2424.972 Loop time of 2519.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 699.949 hours/ns, 0.397 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1651.9 | 1651.9 | 1651.9 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30472 | 0.30472 | 0.30472 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 867.54 | 867.54 | 867.54 | 0.0 | 34.43 Other | | 0.08015 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49244e+06 ave 6.49244e+06 max 6.49244e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492443 Ave neighs/atom = 811.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 410.51661743484, Press = -45.8919341668179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -1610804.1 -69851.078 -1620432.4 -70268.599 403.81083 403.81083 47423.798 47423.798 -2393.2613 -2424.972 93000 -1610575.2 -69841.148 -1619999.2 -70249.812 395.24486 395.24486 47430.543 47430.543 4827.1849 4891.1451 Loop time of 2555.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 709.734 hours/ns, 0.391 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1670.5 | 1670.5 | 1670.5 | 0.0 | 65.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3083 | 0.3083 | 0.3083 | 0.0 | 0.01 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 884.11 | 884.11 | 884.11 | 0.0 | 34.60 Other | | 0.08144 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49276e+06 ave 6.49276e+06 max 6.49276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492758 Ave neighs/atom = 811.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 410.3681166703, Press = -47.442165017603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -1610575.2 -69841.148 -1619999.2 -70249.812 395.24486 395.24486 47430.543 47430.543 4827.1849 4891.1451 94000 -1610599.7 -69842.212 -1620117.3 -70254.936 399.17103 399.17103 47437.748 47437.748 -10270.86 -10406.949 Loop time of 2542.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 706.213 hours/ns, 0.393 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1664.2 | 1664.2 | 1664.2 | 0.0 | 65.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35217 | 0.35217 | 0.35217 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 877.76 | 877.76 | 877.76 | 0.0 | 34.53 Other | | 0.08198 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49209e+06 ave 6.49209e+06 max 6.49209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492087 Ave neighs/atom = 811.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 410.207749260161, Press = -57.9425765991498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -1610599.7 -69842.212 -1620117.3 -70254.936 399.17103 399.17103 47437.748 47437.748 -10270.86 -10406.949 95000 -1610806.8 -69851.195 -1620151.7 -70256.427 391.92578 391.92578 47425.831 47425.831 7235.5642 7331.4354 Loop time of 2572.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 714.465 hours/ns, 0.389 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1685.3 | 1685.3 | 1685.3 | 0.0 | 65.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26591 | 0.26591 | 0.26591 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 886.48 | 886.48 | 886.48 | 0.0 | 34.47 Other | | 0.06712 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49105e+06 ave 6.49105e+06 max 6.49105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491054 Ave neighs/atom = 811.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 410.051093260803, Press = -42.8972181305824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -1610806.8 -69851.195 -1620151.7 -70256.427 391.92578 391.92578 47425.831 47425.831 7235.5642 7331.4354 96000 -1610917.8 -69856.008 -1620441.4 -70268.989 399.41972 399.41972 47424.907 47424.907 4108.6697 4163.1096 Loop time of 2552.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 709.057 hours/ns, 0.392 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1671.3 | 1671.3 | 1671.3 | 0.0 | 65.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29377 | 0.29377 | 0.29377 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 880.95 | 880.95 | 880.95 | 0.0 | 34.51 Other | | 0.06701 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49316e+06 ave 6.49316e+06 max 6.49316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493164 Ave neighs/atom = 811.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 409.883572257589, Press = -37.221326564082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -1610917.8 -69856.008 -1620441.4 -70268.989 399.41972 399.41972 47424.907 47424.907 4108.6697 4163.1096 97000 -1610889.9 -69854.795 -1620255.4 -70260.922 392.79084 392.79084 47414.412 47414.412 36103.517 36581.888 Loop time of 2572.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 714.669 hours/ns, 0.389 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1680.7 | 1680.7 | 1680.7 | 0.0 | 65.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28458 | 0.28458 | 0.28458 | 0.0 | 0.01 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 891.78 | 891.78 | 891.78 | 0.0 | 34.66 Other | | 0.09315 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49262e+06 ave 6.49262e+06 max 6.49262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492618 Ave neighs/atom = 811.577 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 409.694058974294, Press = -41.2079214903928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -1610889.9 -69854.795 -1620255.4 -70260.922 392.79084 392.79084 47414.412 47414.412 36103.517 36581.888 98000 -1610775.2 -69849.824 -1620123.9 -70255.222 392.08671 392.08671 47430.508 47430.508 -2183.8836 -2212.82 Loop time of 2583.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 717.641 hours/ns, 0.387 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1691 | 1691 | 1691 | 0.0 | 65.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29653 | 0.29653 | 0.29653 | 0.0 | 0.01 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 892.17 | 892.17 | 892.17 | 0.0 | 34.53 Other | | 0.06701 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49362e+06 ave 6.49362e+06 max 6.49362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493615 Ave neighs/atom = 811.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 409.515646248565, Press = -36.3308406244661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -1610775.2 -69849.824 -1620123.9 -70255.222 392.08671 392.08671 47430.508 47430.508 -2183.8836 -2212.82 99000 -1610473.9 -69836.756 -1620056.9 -70252.314 401.91229 401.91229 47440.017 47440.017 -22389.004 -22685.658 Loop time of 2610.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 725.174 hours/ns, 0.383 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1703.1 | 1703.1 | 1703.1 | 0.0 | 65.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31008 | 0.31008 | 0.31008 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 907.14 | 907.14 | 907.14 | 0.0 | 34.75 Other | | 0.09426 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49177e+06 ave 6.49177e+06 max 6.49177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491766 Ave neighs/atom = 811.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 409.382091680049, Press = -29.7396584794456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -1610473.9 -69836.756 -1620056.9 -70252.314 401.91229 401.91229 47440.017 47440.017 -22389.004 -22685.658 100000 -1610578 -69841.27 -1620046.2 -70251.853 397.10106 397.10106 47420.74 47420.74 36384.639 36866.735 Loop time of 2647.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 735.497 hours/ns, 0.378 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1730.6 | 1730.6 | 1730.6 | 0.0 | 65.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2931 | 0.2931 | 0.2931 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 916.77 | 916.77 | 916.77 | 0.0 | 34.62 Other | | 0.08093 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49124e+06 ave 6.49124e+06 max 6.49124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491235 Ave neighs/atom = 811.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 409.228905947776, Press = -38.3408737034039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -1610578 -69841.27 -1620046.2 -70251.853 397.10106 397.10106 47420.74 47420.74 36384.639 36866.735 101000 -1610818.6 -69851.707 -1620268.8 -70261.505 396.34107 396.34107 47433.53 47433.53 14967.59 15165.911 Loop time of 2660.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 739.153 hours/ns, 0.376 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1736.5 | 1736.5 | 1736.5 | 0.0 | 65.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34829 | 0.34829 | 0.34829 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 924.04 | 924.04 | 924.04 | 0.0 | 34.73 Other | | 0.08162 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49322e+06 ave 6.49322e+06 max 6.49322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493224 Ave neighs/atom = 811.653 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 409.093713418056, Press = -39.8798929556542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -1610818.6 -69851.707 -1620268.8 -70261.505 396.34107 396.34107 47433.53 47433.53 14967.59 15165.911 102000 -1610920.4 -69856.12 -1620252.2 -70260.784 391.37651 391.37651 47431.282 47431.282 -10012.016 -10144.675 Loop time of 2615.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 726.622 hours/ns, 0.382 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1713.3 | 1713.3 | 1713.3 | 0.0 | 65.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31074 | 0.31074 | 0.31074 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 902.14 | 902.14 | 902.14 | 0.0 | 34.49 Other | | 0.08189 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49161e+06 ave 6.49161e+06 max 6.49161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491614 Ave neighs/atom = 811.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 408.934480368315, Press = -52.7528622722441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -1610920.4 -69856.12 -1620252.2 -70260.784 391.37651 391.37651 47431.282 47431.282 -10012.016 -10144.675 103000 -1610384.2 -69832.867 -1619998 -70249.762 403.20484 403.20484 47427.914 47427.914 6487.7835 6573.7466 Loop time of 2643.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 734.434 hours/ns, 0.378 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1725.3 | 1725.3 | 1725.3 | 0.0 | 65.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31163 | 0.31163 | 0.31163 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 918.31 | 918.31 | 918.31 | 0.0 | 34.73 Other | | 0.08127 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49145e+06 ave 6.49145e+06 max 6.49145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491451 Ave neighs/atom = 811.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 408.815642033653, Press = -38.4277796547941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -1610384.2 -69832.867 -1619998 -70249.762 403.20484 403.20484 47427.914 47427.914 6487.7835 6573.7466 104000 -1610674.9 -69845.472 -1620103 -70254.313 395.41625 395.41625 47430.953 47430.953 -22914.695 -23218.315 Loop time of 2594.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 720.805 hours/ns, 0.385 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1695.5 | 1695.5 | 1695.5 | 0.0 | 65.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29413 | 0.29413 | 0.29413 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 899.05 | 899.05 | 899.05 | 0.0 | 34.65 Other | | 0.09558 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49234e+06 ave 6.49234e+06 max 6.49234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492338 Ave neighs/atom = 811.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 408.677694878812, Press = -26.0673949546929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -1610674.9 -69845.472 -1620103 -70254.313 395.41625 395.41625 47430.953 47430.953 -22914.695 -23218.315 105000 -1610970.9 -69858.311 -1620395.4 -70266.995 395.2637 395.2637 47411.564 47411.564 24872.101 25201.656 Loop time of 2682.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 745.246 hours/ns, 0.373 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1748.9 | 1748.9 | 1748.9 | 0.0 | 65.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32666 | 0.32666 | 0.32666 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 933.61 | 933.61 | 933.61 | 0.0 | 34.80 Other | | 0.06817 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49193e+06 ave 6.49193e+06 max 6.49193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491932 Ave neighs/atom = 811.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 408.552167146345, Press = -27.6669343307801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -1610970.9 -69858.311 -1620395.4 -70266.995 395.2637 395.2637 47411.564 47411.564 24872.101 25201.656 106000 -1610740.4 -69848.313 -1620282 -70262.076 400.17656 400.17656 47424.283 47424.283 1525.5027 1545.7157 Loop time of 2595.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 720.936 hours/ns, 0.385 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1694.9 | 1694.9 | 1694.9 | 0.0 | 65.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31128 | 0.31128 | 0.31128 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 900.09 | 900.09 | 900.09 | 0.0 | 34.68 Other | | 0.06832 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49446e+06 ave 6.49446e+06 max 6.49446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494458 Ave neighs/atom = 811.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 408.406431020139, Press = -13.0995978153428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -1610740.4 -69848.313 -1620282 -70262.076 400.17656 400.17656 47424.283 47424.283 1525.5027 1545.7157 107000 -1610686.6 -69845.982 -1620116 -70254.877 395.46736 395.46736 47427.71 47427.71 5302.848 5373.1108 Loop time of 2709.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 752.631 hours/ns, 0.369 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1771.2 | 1771.2 | 1771.2 | 0.0 | 65.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30269 | 0.30269 | 0.30269 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 937.9 | 937.9 | 937.9 | 0.0 | 34.62 Other | | 0.1066 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49306e+06 ave 6.49306e+06 max 6.49306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493056 Ave neighs/atom = 811.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 408.276950691463, Press = -12.5543221504858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -1610686.6 -69845.982 -1620116 -70254.877 395.46736 395.46736 47427.71 47427.71 5302.848 5373.1108 108000 -1610754.3 -69848.916 -1620122.3 -70255.151 392.89532 392.89532 47431.361 47431.361 -10982.133 -11127.646 Loop time of 2723.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 756.545 hours/ns, 0.367 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1778.7 | 1778.7 | 1778.7 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28651 | 0.28651 | 0.28651 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 944.52 | 944.52 | 944.52 | 0.0 | 34.68 Other | | 0.07475 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49286e+06 ave 6.49286e+06 max 6.49286e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492859 Ave neighs/atom = 811.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 408.159932274179, Press = -7.62880828759333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -1610754.3 -69848.916 -1620122.3 -70255.151 392.89532 392.89532 47431.361 47431.361 -10982.133 -11127.646 109000 -1610627.7 -69843.425 -1620264.1 -70261.3 404.15371 404.15371 47425.8 47425.8 27351.123 27713.525 Loop time of 2253.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 626.108 hours/ns, 0.444 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1473.6 | 1473.6 | 1473.6 | 0.0 | 65.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28158 | 0.28158 | 0.28158 | 0.0 | 0.01 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 780.03 | 780.03 | 780.03 | 0.0 | 34.61 Other | | 0.06757 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4925e+06 ave 6.4925e+06 max 6.4925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492503 Ave neighs/atom = 811.563 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 408.043390202739, Press = -3.44209770877933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -1610627.7 -69843.425 -1620264.1 -70261.3 404.15371 404.15371 47425.8 47425.8 27351.123 27713.525 110000 -1610897.2 -69855.113 -1620204.7 -70258.726 390.35984 390.35984 47419.035 47419.035 34389.666 34845.329 Loop time of 2253.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 626.083 hours/ns, 0.444 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1468.5 | 1468.5 | 1468.5 | 0.0 | 65.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25077 | 0.25077 | 0.25077 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 785.07 | 785.07 | 785.07 | 0.0 | 34.83 Other | | 0.06593 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49263e+06 ave 6.49263e+06 max 6.49263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492634 Ave neighs/atom = 811.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 407.912112844561, Press = -10.3705708444946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -1610897.2 -69855.113 -1620204.7 -70258.726 390.35984 390.35984 47419.035 47419.035 34389.666 34845.329 111000 -1610461.7 -69836.227 -1619888 -70244.991 395.34061 395.34061 47430.624 47430.624 -30488.982 -30892.961 Loop time of 2263.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 628.624 hours/ns, 0.442 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1478.9 | 1478.9 | 1478.9 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25744 | 0.25744 | 0.25744 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 783.77 | 783.77 | 783.77 | 0.0 | 34.63 Other | | 0.06722 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49365e+06 ave 6.49365e+06 max 6.49365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493651 Ave neighs/atom = 811.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 407.780218149615, Press = -17.6316009746972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -1610461.7 -69836.227 -1619888 -70244.991 395.34061 395.34061 47430.624 47430.624 -30488.982 -30892.961 112000 -1610445.7 -69835.533 -1620023.1 -70250.852 401.68117 401.68117 47441.313 47441.313 -23132.039 -23438.539 Loop time of 2270.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 630.723 hours/ns, 0.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1482.8 | 1482.8 | 1482.8 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25915 | 0.25915 | 0.25915 | 0.0 | 0.01 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 787.43 | 787.43 | 787.43 | 0.0 | 34.68 Other | | 0.06699 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49186e+06 ave 6.49186e+06 max 6.49186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491859 Ave neighs/atom = 811.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 407.678111588303, Press = -14.2168431437911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -1610445.7 -69835.533 -1620023.1 -70250.852 401.68117 401.68117 47441.313 47441.313 -23132.039 -23438.539 113000 -1610899.8 -69855.227 -1620243.7 -70260.415 391.88208 391.88208 47418.806 47418.806 26079.525 26425.079 Loop time of 2280.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 633.368 hours/ns, 0.439 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1486.1 | 1486.1 | 1486.1 | 0.0 | 65.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25895 | 0.25895 | 0.25895 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 793.73 | 793.73 | 793.73 | 0.0 | 34.81 Other | | 0.06721 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49051e+06 ave 6.49051e+06 max 6.49051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490506 Ave neighs/atom = 811.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 407.550802823115, Press = -14.3232708447316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -1610899.8 -69855.227 -1620243.7 -70260.415 391.88208 391.88208 47418.806 47418.806 26079.525 26425.079 114000 -1610694.4 -69846.317 -1620114.9 -70254.831 395.09889 395.09889 47418.869 47418.869 6704.3487 6793.1813 Loop time of 2314.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 642.951 hours/ns, 0.432 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1509.2 | 1509.2 | 1509.2 | 0.0 | 65.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2701 | 0.2701 | 0.2701 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 805.13 | 805.13 | 805.13 | 0.0 | 34.78 Other | | 0.06988 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49362e+06 ave 6.49362e+06 max 6.49362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493615 Ave neighs/atom = 811.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 407.423698267553, Press = -25.2698564075591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -1610694.4 -69846.317 -1620114.9 -70254.831 395.09889 395.09889 47418.869 47418.869 6704.3487 6793.1813 115000 -1611177.5 -69867.268 -1620348.2 -70264.948 384.6211 384.6211 47435.992 47435.992 -21786.861 -22075.537 Loop time of 2304.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 640.137 hours/ns, 0.434 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1506 | 1506 | 1506 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2606 | 0.2606 | 0.2606 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 798.16 | 798.16 | 798.16 | 0.0 | 34.63 Other | | 0.068 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49298e+06 ave 6.49298e+06 max 6.49298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492975 Ave neighs/atom = 811.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 407.299485348201, Press = -21.5562321988355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -1611177.5 -69867.268 -1620348.2 -70264.948 384.6211 384.6211 47435.992 47435.992 -21786.861 -22075.537 116000 -1610521.3 -69838.814 -1620181.5 -70257.72 405.1505 405.1505 47418.567 47418.567 6413.4934 6498.4722 Loop time of 2300 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 638.888 hours/ns, 0.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1504.5 | 1504.5 | 1504.5 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26332 | 0.26332 | 0.26332 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 795.17 | 795.17 | 795.17 | 0.0 | 34.57 Other | | 0.06854 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4919e+06 ave 6.4919e+06 max 6.4919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491897 Ave neighs/atom = 811.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 407.179021315262, Press = -22.3306680201555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -1610521.3 -69838.814 -1620181.5 -70257.72 405.1505 405.1505 47418.567 47418.567 6413.4935 6498.4722 117000 -1610563.2 -69840.629 -1619927.4 -70246.701 392.73712 392.73712 47434.963 47434.963 -10469.804 -10608.529 Loop time of 2308.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 641.127 hours/ns, 0.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1508.5 | 1508.5 | 1508.5 | 0.0 | 65.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26354 | 0.26354 | 0.26354 | 0.0 | 0.01 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 799.21 | 799.21 | 799.21 | 0.0 | 34.63 Other | | 0.06931 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49308e+06 ave 6.49308e+06 max 6.49308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493083 Ave neighs/atom = 811.635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 407.107815236418, Press = -24.2304238222557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -1610563.2 -69840.629 -1619927.4 -70246.701 392.73712 392.73712 47434.963 47434.963 -10469.804 -10608.529 118000 -1610896.7 -69855.093 -1620326.8 -70264.021 395.50049 395.50049 47421.485 47421.485 5978.1897 6057.4007 Loop time of 2314.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 643.015 hours/ns, 0.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1509.9 | 1509.9 | 1509.9 | 0.0 | 65.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27013 | 0.27013 | 0.27013 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 804.61 | 804.61 | 804.61 | 0.0 | 34.76 Other | | 0.06964 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49174e+06 ave 6.49174e+06 max 6.49174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491745 Ave neighs/atom = 811.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 407.005920159308, Press = -34.4109442631559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -1610896.7 -69855.093 -1620326.8 -70264.021 395.50049 395.50049 47421.485 47421.485 5978.1897 6057.4007 119000 -1610597 -69842.094 -1620041.8 -70251.663 396.11992 396.11992 47446.143 47446.143 2900.3247 2938.754 Loop time of 2330.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 647.389 hours/ns, 0.429 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1520.8 | 1520.8 | 1520.8 | 0.0 | 65.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26496 | 0.26496 | 0.26496 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 809.49 | 809.49 | 809.49 | 0.0 | 34.73 Other | | 0.06896 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49331e+06 ave 6.49331e+06 max 6.49331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493311 Ave neighs/atom = 811.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 406.900932453728, Press = -38.2845686207907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -1610597 -69842.094 -1620041.8 -70251.663 396.11992 396.11992 47446.143 47446.143 2900.3247 2938.754 120000 -1610986.5 -69858.988 -1620470.3 -70270.242 397.74976 397.74976 47423.018 47423.018 20100.858 20367.195 Loop time of 2343.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.922 hours/ns, 0.427 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1531.3 | 1531.3 | 1531.3 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26665 | 0.26665 | 0.26665 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 811.65 | 811.65 | 811.65 | 0.0 | 34.64 Other | | 0.06967 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48998e+06 ave 6.48998e+06 max 6.48998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489977 Ave neighs/atom = 811.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 406.802954448014, Press = -43.9119630242675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -1610986.5 -69858.988 -1620470.3 -70270.242 397.74976 397.74976 47423.018 47423.018 20100.858 20367.195 121000 -1610339.1 -69830.912 -1619830.6 -70242.502 398.07481 398.07481 47429.088 47429.088 -7133.8806 -7228.4045 Loop time of 2351.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 653.323 hours/ns, 0.425 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1534.1 | 1534.1 | 1534.1 | 0.0 | 65.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26152 | 0.26152 | 0.26152 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 817.56 | 817.56 | 817.56 | 0.0 | 34.76 Other | | 0.06836 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49307e+06 ave 6.49307e+06 max 6.49307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493074 Ave neighs/atom = 811.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 406.725200683968, Press = -37.6072912123149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -1610339.1 -69830.912 -1619830.6 -70242.502 398.07481 398.07481 47429.088 47429.088 -7133.8806 -7228.4045 122000 -1610860 -69853.499 -1620176.2 -70257.49 390.72479 390.72479 47428.058 47428.058 -7783.3674 -7886.497 Loop time of 2352.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 653.544 hours/ns, 0.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1532.7 | 1532.7 | 1532.7 | 0.0 | 65.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25895 | 0.25895 | 0.25895 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 819.73 | 819.73 | 819.73 | 0.0 | 34.84 Other | | 0.06783 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49293e+06 ave 6.49293e+06 max 6.49293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492932 Ave neighs/atom = 811.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 406.611686623366, Press = -35.7409923548397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -1610860 -69853.499 -1620176.2 -70257.49 390.72479 390.72479 47428.058 47428.058 -7783.3674 -7886.497 123000 -1610681.9 -69845.779 -1620110.1 -70254.625 395.42025 395.42025 47424.465 47424.465 5517.6778 5590.787 Loop time of 2364.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.892 hours/ns, 0.423 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1543.1 | 1543.1 | 1543.1 | 0.0 | 65.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27259 | 0.27259 | 0.27259 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 821.37 | 821.37 | 821.37 | 0.0 | 34.73 Other | | 0.07055 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49215e+06 ave 6.49215e+06 max 6.49215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492148 Ave neighs/atom = 811.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 406.51960944816, Press = -30.872121076659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -1610681.9 -69845.779 -1620110.1 -70254.625 395.42025 395.42025 47424.465 47424.465 5517.6778 5590.787 124000 -1610955.9 -69857.661 -1620288.5 -70262.358 391.40819 391.40819 47418.599 47418.599 2189.2023 2218.2092 Loop time of 2375.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.772 hours/ns, 0.421 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1549.8 | 1549.8 | 1549.8 | 0.0 | 65.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27767 | 0.27767 | 0.27767 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 825 | 825 | 825 | 0.0 | 34.73 Other | | 0.07287 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49337e+06 ave 6.49337e+06 max 6.49337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493371 Ave neighs/atom = 811.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 406.41797944322, Press = -48.1830803342102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -1610955.9 -69857.661 -1620288.5 -70262.358 391.40819 391.40819 47418.599 47418.599 2189.2023 2218.2092 125000 -1610634.5 -69843.721 -1620048.4 -70251.946 394.81996 394.81996 47431.682 47431.682 -6650.1623 -6738.277 Loop time of 2387.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.228 hours/ns, 0.419 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1559 | 1559 | 1559 | 0.0 | 65.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2702 | 0.2702 | 0.2702 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 828.24 | 828.24 | 828.24 | 0.0 | 34.69 Other | | 0.07074 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4939e+06 ave 6.4939e+06 max 6.4939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493904 Ave neighs/atom = 811.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 406.31588896473, Press = -47.3187103949727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -1610634.5 -69843.721 -1620048.4 -70251.946 394.81996 394.81996 47431.682 47431.682 -6650.1623 -6738.277 126000 -1610727.7 -69847.765 -1620123.4 -70255.201 394.0571 394.0571 47422.898 47422.898 821.07013 831.94931 Loop time of 2393.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 664.793 hours/ns, 0.418 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1559.2 | 1559.2 | 1559.2 | 0.0 | 65.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26912 | 0.26912 | 0.26912 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 833.67 | 833.67 | 833.67 | 0.0 | 34.83 Other | | 0.07037 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49244e+06 ave 6.49244e+06 max 6.49244e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492435 Ave neighs/atom = 811.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 406.219077830619, Press = -55.8911123003658 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 126000 -1610727.7 -69847.765 -1620123.4 -70255.201 394.0571 394.0571 47422.898 47422.898 821.07013 831.94931 127000 -1610836 -69852.46 -1620248.4 -70260.619 394.75675 394.75675 47435.252 47435.252 -22867.186 -23170.176 Loop time of 2399.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 666.657 hours/ns, 0.417 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1562.1 | 1562.1 | 1562.1 | 0.0 | 65.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26635 | 0.26635 | 0.26635 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 837.56 | 837.56 | 837.56 | 0.0 | 34.90 Other | | 0.06946 | | | 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 = 6492949 Ave neighs/atom = 811.619 Neighbor list builds = 0 Dangerous builds = 0