# 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 ${latticeconst_converted} lattice diamond 3.63133816421032 Lattice spacing in x,y,z = 3.63134 3.63134 3.63134 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3134 36.3134 36.3134) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.00139809 secs variable mass_converted equal 12.0107*${_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-XXXXXXoBubLG/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXoBubLG/ffield.reax.rdx C Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXoBubLG/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 ${timestep_converted} timestep 1 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_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 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 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 -1622038.6 -70338.252 -1628074.6 -70599.997 253.15 253.15 47885.065 47885.065 5768.0065 5844.4326 1000 -1601703.4 -69456.432 -1614984.3 -70032.347 557.0034 557.0034 47435.77 47435.77 24131.156 24450.894 Loop time of 3061.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 850.380 hours/ns, 0.327 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 | 2013 | 2013 | 2013 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41763 | 0.41763 | 0.41763 | 0.0 | 0.01 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 1047.9 | 1047.9 | 1047.9 | 0.0 | 34.23 Other | | 0.08782 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1601703.4 -69456.432 -1614984.3 -70032.347 557.0034 557.0034 47435.77 47435.77 24131.156 24450.894 2000 -1604513 -69578.27 -1616759.9 -70109.346 513.63765 513.63765 47433.537 47433.537 -28670.767 -29050.655 Loop time of 3099.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 861.082 hours/ns, 0.323 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2037.1 | 2037.1 | 2037.1 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44701 | 0.44701 | 0.44701 | 0.0 | 0.01 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 1062.3 | 1062.3 | 1062.3 | 0.0 | 34.27 Other | | 0.1167 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49625e+06 ave 6.49625e+06 max 6.49625e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6496253 Ave neighs/atom = 812.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1604513 -69578.27 -1616759.9 -70109.346 513.63765 513.63765 47433.537 47433.537 -28670.767 -29050.655 3000 -1607673.2 -69715.309 -1618235.9 -70173.348 442.9981 442.9981 47424.402 47424.402 33439.761 33882.838 Loop time of 3098.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 860.707 hours/ns, 0.323 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2034 | 2034 | 2034 | 0.0 | 65.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48129 | 0.48129 | 0.48129 | 0.0 | 0.02 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 1064 | 1064 | 1064 | 0.0 | 34.34 Other | | 0.07412 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49494e+06 ave 6.49494e+06 max 6.49494e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494944 Ave neighs/atom = 811.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1607673.2 -69715.309 -1618235.9 -70173.348 442.9981 442.9981 47424.402 47424.402 33439.761 33882.838 4000 -1609590.8 -69798.464 -1619443.5 -70225.715 413.22164 413.22164 47427.771 47427.771 4804.8797 4868.5444 Loop time of 3136.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 871.192 hours/ns, 0.319 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2067.1 | 2067.1 | 2067.1 | 0.0 | 65.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43715 | 0.43715 | 0.43715 | 0.0 | 0.01 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 1068.7 | 1068.7 | 1068.7 | 0.0 | 34.07 Other | | 0.08742 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49437e+06 ave 6.49437e+06 max 6.49437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494371 Ave neighs/atom = 811.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1609590.8 -69798.464 -1619443.5 -70225.715 413.22164 413.22164 47427.771 47427.771 4804.8797 4868.5444 5000 -1610167.4 -69823.464 -1619834.7 -70242.682 405.45115 405.45115 47431.422 47431.422 -33.54693 -33.991427 Loop time of 3091.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 858.644 hours/ns, 0.324 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2038.2 | 2038.2 | 2038.2 | 0.0 | 65.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51239 | 0.51239 | 0.51239 | 0.0 | 0.02 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 1052.3 | 1052.3 | 1052.3 | 0.0 | 34.04 Other | | 0.09164 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49288e+06 ave 6.49288e+06 max 6.49288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492880 Ave neighs/atom = 811.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 405.549400078836, Press = -23.6266872343476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1610167.4 -69823.464 -1619834.7 -70242.682 405.45115 405.45115 47431.422 47431.422 -33.546928 -33.991425 6000 -1610820.8 -69851.799 -1620100.4 -70254.2 389.18767 389.18767 47431.11 47431.11 -17476.664 -17708.229 Loop time of 3102.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 861.923 hours/ns, 0.322 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2040 | 2040 | 2040 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53791 | 0.53791 | 0.53791 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 1062.2 | 1062.2 | 1062.2 | 0.0 | 34.23 Other | | 0.09822 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49246e+06 ave 6.49246e+06 max 6.49246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492461 Ave neighs/atom = 811.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 398.256963824431, Press = -49.3961775220679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1610820.8 -69851.799 -1620100.4 -70254.2 389.18767 389.18767 47431.11 47431.11 -17476.664 -17708.229 7000 -1611346.8 -69874.61 -1620368.5 -70265.827 378.37055 378.37055 47421.442 47421.442 2359.8876 2391.1561 Loop time of 3110.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 863.960 hours/ns, 0.322 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2048 | 2048 | 2048 | 0.0 | 65.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41591 | 0.41591 | 0.41591 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 1061.8 | 1061.8 | 1061.8 | 0.0 | 34.14 Other | | 0.09715 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49214e+06 ave 6.49214e+06 max 6.49214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492137 Ave neighs/atom = 811.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 392.755450032269, Press = -322.84383592118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1611346.8 -69874.61 -1620368.5 -70265.827 378.37055 378.37055 47421.442 47421.442 2359.8876 2391.1561 8000 -1611798.2 -69894.185 -1620820.4 -70285.424 378.39164 378.39164 47425.619 47425.619 27837.59 28206.438 Loop time of 3130.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 869.475 hours/ns, 0.319 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2062.3 | 2062.3 | 2062.3 | 0.0 | 65.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44676 | 0.44676 | 0.44676 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 1067.3 | 1067.3 | 1067.3 | 0.0 | 34.10 Other | | 0.08298 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49267e+06 ave 6.49267e+06 max 6.49267e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492671 Ave neighs/atom = 811.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 388.676859791703, Press = 15.5250950230623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1611798.2 -69894.185 -1620820.4 -70285.424 378.39164 378.39164 47425.619 47425.619 27837.59 28206.438 9000 -1612219.6 -69912.459 -1620985.1 -70292.566 367.6246 367.6246 47430.436 47430.436 1355.0373 1372.9915 Loop time of 12421.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.007 ns/day, 3450.330 hours/ns, 0.081 timesteps/s 17.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10558 | 10558 | 10558 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.6567 | 2.6567 | 2.6567 | 0.0 | 0.02 Output | 0.013166 | 0.013166 | 0.013166 | 0.0 | 0.00 Modify | 1856.4 | 1856.4 | 1856.4 | 0.0 | 14.95 Other | | 3.631 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49255e+06 ave 6.49255e+06 max 6.49255e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492547 Ave neighs/atom = 811.568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 383.569768282582, Press = -196.065636456305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1612219.6 -69912.459 -1620985.1 -70292.566 367.6246 367.6246 47430.436 47430.436 1355.0373 1372.9915 10000 -1611970.9 -69901.675 -1620849 -70286.665 372.34812 372.34812 47420.488 47420.488 8134.9239 8242.7116 Loop time of 2936.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 815.725 hours/ns, 0.341 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2012.6 | 2012.6 | 2012.6 | 0.0 | 68.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39294 | 0.39294 | 0.39294 | 0.0 | 0.01 Output | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.00 Modify | 923.43 | 923.43 | 923.43 | 0.0 | 31.45 Other | | 0.1904 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4918e+06 ave 6.4918e+06 max 6.4918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491801 Ave neighs/atom = 811.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 381.186804597065, Press = -181.671311847845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1611970.9 -69901.675 -1620849 -70286.665 372.34812 372.34812 47420.488 47420.488 8134.9239 8242.7116 11000 -1612100.3 -69907.285 -1620857.3 -70287.024 367.26994 367.26994 47421.461 47421.461 -13273.847 -13449.726 Loop time of 2954.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 820.597 hours/ns, 0.339 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2022.9 | 2022.9 | 2022.9 | 0.0 | 68.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34633 | 0.34633 | 0.34633 | 0.0 | 0.01 Output | 0.0038309 | 0.0038309 | 0.0038309 | 0.0 | 0.00 Modify | 930.64 | 930.64 | 930.64 | 0.0 | 31.50 Other | | 0.2819 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49246e+06 ave 6.49246e+06 max 6.49246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492465 Ave neighs/atom = 811.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 379.375469967633, Press = -157.057172925317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1612100.3 -69907.285 -1620857.3 -70287.024 367.26994 367.26994 47421.461 47421.461 -13273.847 -13449.726 12000 -1612445.2 -69922.24 -1621205.4 -70302.118 367.40354 367.40354 47426.266 47426.266 -5664.9334 -5739.9937 Loop time of 2906.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 807.463 hours/ns, 0.344 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1981.7 | 1981.7 | 1981.7 | 0.0 | 68.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35821 | 0.35821 | 0.35821 | 0.0 | 0.01 Output | 0.0062399 | 0.0062399 | 0.0062399 | 0.0 | 0.00 Modify | 924.56 | 924.56 | 924.56 | 0.0 | 31.81 Other | | 0.2696 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49276e+06 ave 6.49276e+06 max 6.49276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492762 Ave neighs/atom = 811.595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 377.047297292746, Press = -21.0737204041079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1612445.2 -69922.24 -1621205.4 -70302.118 367.40354 367.40354 47426.266 47426.266 -5664.9334 -5739.9937 13000 -1612436.3 -69921.855 -1621159.3 -70300.12 365.84383 365.84383 47424.714 47424.714 12692.44 12860.615 Loop time of 2947.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 818.730 hours/ns, 0.339 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2015.8 | 2015.8 | 2015.8 | 0.0 | 68.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47185 | 0.47185 | 0.47185 | 0.0 | 0.02 Output | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.00 Modify | 930.99 | 930.99 | 930.99 | 0.0 | 31.59 Other | | 0.211 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49187e+06 ave 6.49187e+06 max 6.49187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491870 Ave neighs/atom = 811.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 375.057208948486, Press = -62.4498498794566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1612436.3 -69921.855 -1621159.3 -70300.12 365.84383 365.84383 47424.714 47424.714 12692.44 12860.615 14000 -1613049.3 -69948.438 -1621420.5 -70311.445 351.08687 351.08687 47434.055 47434.055 4632.327 4693.7053 Loop time of 2898.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 805.174 hours/ns, 0.345 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1979.3 | 1979.3 | 1979.3 | 0.0 | 68.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41181 | 0.41181 | 0.41181 | 0.0 | 0.01 Output | 0.0063319 | 0.0063319 | 0.0063319 | 0.0 | 0.00 Modify | 918.76 | 918.76 | 918.76 | 0.0 | 31.70 Other | | 0.1907 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49186e+06 ave 6.49186e+06 max 6.49186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491856 Ave neighs/atom = 811.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 372.872283149977, Press = -191.871971180857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1613049.3 -69948.438 -1621420.5 -70311.445 351.08687 351.08687 47434.055 47434.055 4632.327 4693.7053 15000 -1613163 -69953.366 -1621541.3 -70316.687 351.39035 351.39035 47431.26 47431.26 7829.2028 7932.9397 Loop time of 2911.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 808.658 hours/ns, 0.344 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1983.4 | 1983.4 | 1983.4 | 0.0 | 68.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42687 | 0.42687 | 0.42687 | 0.0 | 0.01 Output | 0.00474 | 0.00474 | 0.00474 | 0.0 | 0.00 Modify | 927.13 | 927.13 | 927.13 | 0.0 | 31.85 Other | | 0.1856 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49093e+06 ave 6.49093e+06 max 6.49093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490928 Ave neighs/atom = 811.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 370.965894160401, Press = -141.248530248782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1613163 -69953.366 -1621541.3 -70316.687 351.39035 351.39035 47431.26 47431.26 7829.2028 7932.9397 16000 -1613109.6 -69951.054 -1621541.4 -70316.688 353.62764 353.62764 47431.812 47431.812 275.04239 278.6867 Loop time of 2905.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 807.047 hours/ns, 0.344 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1975.8 | 1975.8 | 1975.8 | 0.0 | 68.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43377 | 0.43377 | 0.43377 | 0.0 | 0.01 Output | 0.0039589 | 0.0039589 | 0.0039589 | 0.0 | 0.00 Modify | 929 | 929 | 929 | 0.0 | 31.98 Other | | 0.1664 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49108e+06 ave 6.49108e+06 max 6.49108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491079 Ave neighs/atom = 811.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 369.144946415273, Press = -103.951902587788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1613109.6 -69951.054 -1621541.4 -70316.688 353.62764 353.62764 47431.812 47431.812 275.04239 278.6867 17000 -1613074.9 -69949.547 -1621521.7 -70315.834 354.25898 354.25898 47424.544 47424.544 -10183.935 -10318.872 Loop time of 2920.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 811.148 hours/ns, 0.342 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1982.7 | 1982.7 | 1982.7 | 0.0 | 67.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42376 | 0.42376 | 0.42376 | 0.0 | 0.01 Output | 0.017304 | 0.017304 | 0.017304 | 0.0 | 0.00 Modify | 936.73 | 936.73 | 936.73 | 0.0 | 32.08 Other | | 0.2258 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49098e+06 ave 6.49098e+06 max 6.49098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490981 Ave neighs/atom = 811.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 367.934822492357, Press = 84.6602854715084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1613074.9 -69949.547 -1621521.7 -70315.834 354.25898 354.25898 47424.544 47424.544 -10183.935 -10318.872 18000 -1613084.4 -69949.961 -1621514.5 -70315.524 353.55918 353.55918 47435.302 47435.302 -14804.846 -15001.011 Loop time of 2861.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 794.842 hours/ns, 0.349 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1945.5 | 1945.5 | 1945.5 | 0.0 | 67.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4273 | 0.4273 | 0.4273 | 0.0 | 0.01 Output | 0.01376 | 0.01376 | 0.01376 | 0.0 | 0.00 Modify | 915.34 | 915.34 | 915.34 | 0.0 | 31.99 Other | | 0.1722 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49184e+06 ave 6.49184e+06 max 6.49184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491843 Ave neighs/atom = 811.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 366.695963306687, Press = 83.6307684897754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1613084.4 -69949.961 -1621514.5 -70315.524 353.55918 353.55918 47435.302 47435.302 -14804.846 -15001.011 19000 -1613009.4 -69946.706 -1621524.6 -70315.962 357.13048 357.13048 47432.005 47432.005 -3769.015 -3818.9545 Loop time of 2920.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 811.119 hours/ns, 0.342 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1981.7 | 1981.7 | 1981.7 | 0.0 | 67.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36855 | 0.36855 | 0.36855 | 0.0 | 0.01 Output | 0.0050881 | 0.0050881 | 0.0050881 | 0.0 | 0.00 Modify | 937.69 | 937.69 | 937.69 | 0.0 | 32.11 Other | | 0.254 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49081e+06 ave 6.49081e+06 max 6.49081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490808 Ave neighs/atom = 811.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 365.720281407785, Press = 79.6499455340693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1613009.4 -69946.706 -1621524.6 -70315.962 357.13048 357.13048 47432.005 47432.005 -3769.015 -3818.9545 20000 -1613143.9 -69952.54 -1621498.6 -70314.833 350.39574 350.39574 47424.121 47424.121 -20451.63 -20722.615 Loop time of 2906.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 807.345 hours/ns, 0.344 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1973 | 1973 | 1973 | 0.0 | 67.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40401 | 0.40401 | 0.40401 | 0.0 | 0.01 Output | 0.0055921 | 0.0055921 | 0.0055921 | 0.0 | 0.00 Modify | 932.84 | 932.84 | 932.84 | 0.0 | 32.10 Other | | 0.2371 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49128e+06 ave 6.49128e+06 max 6.49128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491276 Ave neighs/atom = 811.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 364.720224687491, Press = 75.1549351711019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1613143.9 -69952.54 -1621498.6 -70314.833 350.39574 350.39574 47424.121 47424.121 -20451.63 -20722.615 21000 -1613624.7 -69973.391 -1621919.7 -70333.096 347.89371 347.89371 47435.185 47435.185 -33251.01 -33691.586 Loop time of 2903.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 806.607 hours/ns, 0.344 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1969.2 | 1969.2 | 1969.2 | 0.0 | 67.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43378 | 0.43378 | 0.43378 | 0.0 | 0.01 Output | 0.0092239 | 0.0092239 | 0.0092239 | 0.0 | 0.00 Modify | 933.98 | 933.98 | 933.98 | 0.0 | 32.16 Other | | 0.1928 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49139e+06 ave 6.49139e+06 max 6.49139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491393 Ave neighs/atom = 811.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 363.411464891612, Press = -28.960241128346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1613624.7 -69973.391 -1621919.7 -70333.096 347.89371 347.89371 47435.185 47435.185 -33251.01 -33691.586 22000 -1613488.8 -69967.497 -1621626.9 -70320.396 341.31037 341.31037 47432.545 47432.545 16221.616 16436.552 Loop time of 2950.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 819.553 hours/ns, 0.339 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2012.5 | 2012.5 | 2012.5 | 0.0 | 68.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44361 | 0.44361 | 0.44361 | 0.0 | 0.02 Output | 0.0041869 | 0.0041869 | 0.0041869 | 0.0 | 0.00 Modify | 937.16 | 937.16 | 937.16 | 0.0 | 31.76 Other | | 0.297 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4905e+06 ave 6.4905e+06 max 6.4905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490495 Ave neighs/atom = 811.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 362.429480593285, Press = 12.8803084553831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1613488.8 -69967.497 -1621626.9 -70320.396 341.31037 341.31037 47432.545 47432.545 16221.616 16436.552 23000 -1613696.8 -69976.514 -1621770.1 -70326.609 338.59849 338.59849 47425.112 47425.112 -9737.971 -9866.9991 Loop time of 2882.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 800.698 hours/ns, 0.347 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1961.5 | 1961.5 | 1961.5 | 0.0 | 68.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42073 | 0.42073 | 0.42073 | 0.0 | 0.01 Output | 0.001924 | 0.001924 | 0.001924 | 0.0 | 0.00 Modify | 920.42 | 920.42 | 920.42 | 0.0 | 31.93 Other | | 0.2054 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49069e+06 ave 6.49069e+06 max 6.49069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490693 Ave neighs/atom = 811.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 361.308614129905, Press = 67.569541822676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1613696.8 -69976.514 -1621770.1 -70326.609 338.59849 338.59849 47425.112 47425.112 -9737.971 -9866.9991 24000 -1613584.3 -69971.638 -1621882.1 -70331.465 348.01146 348.01146 47436.511 47436.511 -11396.104 -11547.102 Loop time of 2887.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 802.046 hours/ns, 0.346 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1961.4 | 1961.4 | 1961.4 | 0.0 | 67.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36932 | 0.36932 | 0.36932 | 0.0 | 0.01 Output | 0.0060821 | 0.0060821 | 0.0060821 | 0.0 | 0.00 Modify | 925.41 | 925.41 | 925.41 | 0.0 | 32.05 Other | | 0.1537 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49142e+06 ave 6.49142e+06 max 6.49142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491424 Ave neighs/atom = 811.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 360.359706261739, Press = 104.060242119498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1613584.3 -69971.638 -1621882.1 -70331.465 348.01146 348.01146 47436.511 47436.511 -11396.104 -11547.102 25000 -1613905.8 -69985.579 -1622015.3 -70337.242 340.11518 340.11518 47427.065 47427.065 3447.7358 3493.4183 Loop time of 2910.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 808.529 hours/ns, 0.344 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1978.6 | 1978.6 | 1978.6 | 0.0 | 67.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43567 | 0.43567 | 0.43567 | 0.0 | 0.01 Output | 0.0049019 | 0.0049019 | 0.0049019 | 0.0 | 0.00 Modify | 931.55 | 931.55 | 931.55 | 0.0 | 32.00 Other | | 0.144 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49036e+06 ave 6.49036e+06 max 6.49036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490359 Ave neighs/atom = 811.295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 359.473287968146, Press = 28.3090332604237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1613905.8 -69985.579 -1622015.3 -70337.242 340.11518 340.11518 47427.065 47427.065 3447.7358 3493.4183 26000 -1613650.7 -69974.517 -1621905 -70332.459 346.1882 346.1882 47433.033 47433.033 -12668.696 -12836.556 Loop time of 2893.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 803.699 hours/ns, 0.346 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1963.6 | 1963.6 | 1963.6 | 0.0 | 67.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4461 | 0.4461 | 0.4461 | 0.0 | 0.02 Output | 0.0065801 | 0.0065801 | 0.0065801 | 0.0 | 0.00 Modify | 929.08 | 929.08 | 929.08 | 0.0 | 32.11 Other | | 0.1724 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49131e+06 ave 6.49131e+06 max 6.49131e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491312 Ave neighs/atom = 811.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 358.585264895415, Press = 11.9864525996509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1613650.7 -69974.517 -1621905 -70332.459 346.1882 346.1882 47433.033 47433.033 -12668.696 -12836.556 27000 -1613870.2 -69984.035 -1621962.1 -70334.933 339.37506 339.37506 47429.888 47429.888 -10105.601 -10239.501 Loop time of 2870.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 797.338 hours/ns, 0.348 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1943.4 | 1943.4 | 1943.4 | 0.0 | 67.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39642 | 0.39642 | 0.39642 | 0.0 | 0.01 Output | 0.015185 | 0.015185 | 0.015185 | 0.0 | 0.00 Modify | 926.37 | 926.37 | 926.37 | 0.0 | 32.27 Other | | 0.1849 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49064e+06 ave 6.49064e+06 max 6.49064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490636 Ave neighs/atom = 811.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 357.581932618165, Press = 36.9035383814002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1613870.2 -69984.035 -1621962.1 -70334.933 339.37506 339.37506 47429.888 47429.888 -10105.601 -10239.501 28000 -1614258.5 -70000.875 -1622101.2 -70340.964 328.92067 328.92067 47439.507 47439.507 17140.183 17367.29 Loop time of 2860.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 794.557 hours/ns, 0.350 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1940.4 | 1940.4 | 1940.4 | 0.0 | 67.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4 | 0.4 | 0.4 | 0.0 | 0.01 Output | 0.022032 | 0.022032 | 0.022032 | 0.0 | 0.00 Modify | 919.26 | 919.26 | 919.26 | 0.0 | 32.14 Other | | 0.3631 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49086e+06 ave 6.49086e+06 max 6.49086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490855 Ave neighs/atom = 811.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 356.744800302581, Press = 25.0853905307331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1614258.5 -70000.875 -1622101.2 -70340.964 328.92067 328.92067 47439.507 47439.507 17140.183 17367.29 29000 -1614207.9 -69998.68 -1622219.8 -70346.109 336.02076 336.02076 47413.731 47413.731 -6936.9206 -7028.8348 Loop time of 2852.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 792.480 hours/ns, 0.351 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1931 | 1931 | 1931 | 0.0 | 67.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35133 | 0.35133 | 0.35133 | 0.0 | 0.01 Output | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.00 Modify | 921.4 | 921.4 | 921.4 | 0.0 | 32.30 Other | | 0.1555 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48966e+06 ave 6.48966e+06 max 6.48966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489661 Ave neighs/atom = 811.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 355.758132841149, Press = 11.5869561930641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1614207.9 -69998.68 -1622219.8 -70346.109 336.02076 336.02076 47413.731 47413.731 -6936.9206 -7028.8348 30000 -1614019.3 -69990.5 -1621994.3 -70336.328 334.47236 334.47236 47404.832 47404.832 49032.391 49682.07 Loop time of 2882.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 800.621 hours/ns, 0.347 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1954.9 | 1954.9 | 1954.9 | 0.0 | 67.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37301 | 0.37301 | 0.37301 | 0.0 | 0.01 Output | 0.021391 | 0.021391 | 0.021391 | 0.0 | 0.00 Modify | 926.76 | 926.76 | 926.76 | 0.0 | 32.15 Other | | 0.1821 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49334e+06 ave 6.49334e+06 max 6.49334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493336 Ave neighs/atom = 811.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 354.958345428372, Press = 21.2710639059474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1614019.3 -69990.5 -1621994.3 -70336.328 334.47236 334.47236 47404.832 47404.832 49032.391 49682.07 31000 -1613621.1 -69973.234 -1621736.7 -70325.158 340.36766 340.36766 47427.444 47427.444 744.89425 754.7641 Loop time of 2875.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 798.663 hours/ns, 0.348 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1947 | 1947 | 1947 | 0.0 | 67.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3904 | 0.3904 | 0.3904 | 0.0 | 0.01 Output | 0.0061529 | 0.0061529 | 0.0061529 | 0.0 | 0.00 Modify | 927.57 | 927.57 | 927.57 | 0.0 | 32.26 Other | | 0.1874 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49386e+06 ave 6.49386e+06 max 6.49386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493860 Ave neighs/atom = 811.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.412534667019, Press = 27.4276395071655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1613621.1 -69973.234 -1621736.7 -70325.158 340.36766 340.36766 47427.444 47427.444 744.89425 754.7641 32000 -1613760.7 -69979.285 -1621747.4 -70325.624 334.96634 334.96634 47415.527 47415.527 35555.816 36026.931 Loop time of 2903.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 806.505 hours/ns, 0.344 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1974.3 | 1974.3 | 1974.3 | 0.0 | 68.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.418 | 0.418 | 0.418 | 0.0 | 0.01 Output | 0.01768 | 0.01768 | 0.01768 | 0.0 | 0.00 Modify | 928.58 | 928.58 | 928.58 | 0.0 | 31.98 Other | | 0.1485 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49089e+06 ave 6.49089e+06 max 6.49089e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490888 Ave neighs/atom = 811.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.992811799255, Press = 17.7163728980913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1613760.7 -69979.285 -1621747.4 -70325.624 334.96634 334.96634 47415.527 47415.527 35555.816 36026.931 33000 -1613811.4 -69981.486 -1621922.7 -70333.226 340.18962 340.18962 47429.781 47429.781 -578.59001 -586.25633 Loop time of 2875.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 798.774 hours/ns, 0.348 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1935.2 | 1935.2 | 1935.2 | 0.0 | 67.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4553 | 0.4553 | 0.4553 | 0.0 | 0.02 Output | 0.007957 | 0.007957 | 0.007957 | 0.0 | 0.00 Modify | 939.83 | 939.83 | 939.83 | 0.0 | 32.68 Other | | 0.1475 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49246e+06 ave 6.49246e+06 max 6.49246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492464 Ave neighs/atom = 811.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.325872843808, Press = -13.8674642310927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1613811.4 -69981.486 -1621922.7 -70333.226 340.18962 340.18962 47429.781 47429.781 -578.59001 -586.25633 34000 -1613558.7 -69970.529 -1621800.7 -70327.932 345.66698 345.66698 47432.444 47432.444 -42990.81 -43560.438 Loop time of 2889.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 802.625 hours/ns, 0.346 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1957.1 | 1957.1 | 1957.1 | 0.0 | 67.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41337 | 0.41337 | 0.41337 | 0.0 | 0.01 Output | 0.002821 | 0.002821 | 0.002821 | 0.0 | 0.00 Modify | 931.74 | 931.74 | 931.74 | 0.0 | 32.25 Other | | 0.2014 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49095e+06 ave 6.49095e+06 max 6.49095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490946 Ave neighs/atom = 811.368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 352.737253085184, Press = -28.1836964280612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1613558.7 -69970.529 -1621800.7 -70327.932 345.66698 345.66698 47432.444 47432.444 -42990.81 -43560.438 35000 -1613998.6 -69989.601 -1622031.5 -70337.942 336.90254 336.90254 47427.04 47427.04 -9368.5557 -9492.6891 Loop time of 2870.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 797.474 hours/ns, 0.348 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1946.8 | 1946.8 | 1946.8 | 0.0 | 67.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50222 | 0.50222 | 0.50222 | 0.0 | 0.02 Output | 0.0090051 | 0.0090051 | 0.0090051 | 0.0 | 0.00 Modify | 923.43 | 923.43 | 923.43 | 0.0 | 32.17 Other | | 0.1887 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49069e+06 ave 6.49069e+06 max 6.49069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490688 Ave neighs/atom = 811.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 352.311588856955, Press = -19.2681605460527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1613998.6 -69989.601 -1622031.5 -70337.942 336.90254 336.90254 47427.04 47427.04 -9368.5557 -9492.6891 36000 -1614544.6 -70013.278 -1622394.5 -70353.682 329.22594 329.22594 47430.055 47430.055 5039.798 5106.5753 Loop time of 2921.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 811.532 hours/ns, 0.342 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1990.5 | 1990.5 | 1990.5 | 0.0 | 68.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44704 | 0.44704 | 0.44704 | 0.0 | 0.02 Output | 0.004554 | 0.004554 | 0.004554 | 0.0 | 0.00 Modify | 930.37 | 930.37 | 930.37 | 0.0 | 31.85 Other | | 0.1848 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49096e+06 ave 6.49096e+06 max 6.49096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490960 Ave neighs/atom = 811.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 351.621709515522, Press = 7.83734415712782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1614544.6 -70013.278 -1622394.5 -70353.682 329.22594 329.22594 47430.055 47430.055 5039.798 5106.5753 37000 -1614552 -70013.601 -1622297.5 -70349.475 324.84515 324.84515 47435.526 47435.526 8501.9485 8614.5993 Loop time of 2893.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 803.810 hours/ns, 0.346 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1945.3 | 1945.3 | 1945.3 | 0.0 | 67.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40216 | 0.40216 | 0.40216 | 0.0 | 0.01 Output | 0.0019741 | 0.0019741 | 0.0019741 | 0.0 | 0.00 Modify | 947.81 | 947.81 | 947.81 | 0.0 | 32.75 Other | | 0.1887 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49069e+06 ave 6.49069e+06 max 6.49069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490690 Ave neighs/atom = 811.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 350.939037436652, Press = 13.0209677958595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1614552 -70013.601 -1622297.5 -70349.475 324.84515 324.84515 47435.526 47435.526 8501.9485 8614.5993 38000 -1614559 -70013.904 -1622309.9 -70350.015 325.07349 325.07349 47416.164 47416.164 24553.434 24878.767 Loop time of 2906.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 807.391 hours/ns, 0.344 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1964.4 | 1964.4 | 1964.4 | 0.0 | 67.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46591 | 0.46591 | 0.46591 | 0.0 | 0.02 Output | 0.0095191 | 0.0095191 | 0.0095191 | 0.0 | 0.00 Modify | 941.48 | 941.48 | 941.48 | 0.0 | 32.39 Other | | 0.2153 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4898e+06 ave 6.4898e+06 max 6.4898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489805 Ave neighs/atom = 811.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 350.284234992548, Press = -17.5079737208859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1614559 -70013.904 -1622309.9 -70350.015 325.07349 325.07349 47416.164 47416.164 24553.434 24878.767 39000 -1614199.5 -69998.314 -1622054.6 -70338.943 329.4437 329.4437 47412.207 47412.207 45011.64 45608.044 Loop time of 2875.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 798.737 hours/ns, 0.348 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1939.2 | 1939.2 | 1939.2 | 0.0 | 67.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44251 | 0.44251 | 0.44251 | 0.0 | 0.02 Output | 0.010457 | 0.010457 | 0.010457 | 0.0 | 0.00 Modify | 935.67 | 935.67 | 935.67 | 0.0 | 32.54 Other | | 0.1739 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49201e+06 ave 6.49201e+06 max 6.49201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492006 Ave neighs/atom = 811.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 349.726400721905, Press = -52.7649804814135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1614199.5 -69998.314 -1622054.6 -70338.943 329.4437 329.4437 47412.207 47412.207 45011.64 45608.044 40000 -1614096 -69993.828 -1622056 -70339.003 333.84048 333.84048 47437.217 47437.217 -25577.056 -25915.952 Loop time of 3000.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 833.562 hours/ns, 0.333 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2020.4 | 2020.4 | 2020.4 | 0.0 | 67.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37044 | 0.37044 | 0.37044 | 0.0 | 0.01 Output | 0.0052612 | 0.0052612 | 0.0052612 | 0.0 | 0.00 Modify | 979.87 | 979.87 | 979.87 | 0.0 | 32.65 Other | | 0.1478 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49288e+06 ave 6.49288e+06 max 6.49288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492881 Ave neighs/atom = 811.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 349.177830327005, Press = -50.0249264636872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1614096 -69993.828 -1622056 -70339.003 333.84048 333.84048 47437.217 47437.217 -25577.056 -25915.952 41000 -1614320.8 -70003.575 -1622270.4 -70348.304 333.40897 333.40897 47431.292 47431.292 -19509.479 -19767.979 Loop time of 2961.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 822.575 hours/ns, 0.338 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1995.7 | 1995.7 | 1995.7 | 0.0 | 67.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40522 | 0.40522 | 0.40522 | 0.0 | 0.01 Output | 0.0046461 | 0.0046461 | 0.0046461 | 0.0 | 0.00 Modify | 964.93 | 964.93 | 964.93 | 0.0 | 32.58 Other | | 0.1956 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49009e+06 ave 6.49009e+06 max 6.49009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490089 Ave neighs/atom = 811.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 348.752859379486, Press = -45.9278656961812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1614320.8 -70003.575 -1622270.4 -70348.304 333.40897 333.40897 47431.292 47431.292 -19509.479 -19767.979 42000 -1614325.1 -70003.759 -1622092.3 -70340.578 325.75821 325.75821 47437.59 47437.59 -20437.862 -20708.664 Loop time of 2942.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 817.355 hours/ns, 0.340 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1982.7 | 1982.7 | 1982.7 | 0.0 | 67.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38985 | 0.38985 | 0.38985 | 0.0 | 0.01 Output | 0.007894 | 0.007894 | 0.007894 | 0.0 | 0.00 Modify | 959.25 | 959.25 | 959.25 | 0.0 | 32.60 Other | | 0.1225 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49024e+06 ave 6.49024e+06 max 6.49024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490245 Ave neighs/atom = 811.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 348.295842045582, Press = -41.0376278110992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1614325.1 -70003.759 -1622092.3 -70340.578 325.75821 325.75821 47437.59 47437.59 -20437.862 -20708.664 43000 -1614177.2 -69997.346 -1622085.3 -70340.276 331.66855 331.66855 47420.282 47420.282 21210.129 21491.163 Loop time of 2974.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 826.353 hours/ns, 0.336 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2007 | 2007 | 2007 | 0.0 | 67.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45849 | 0.45849 | 0.45849 | 0.0 | 0.02 Output | 0.0041809 | 0.0041809 | 0.0041809 | 0.0 | 0.00 Modify | 967.22 | 967.22 | 967.22 | 0.0 | 32.51 Other | | 0.2247 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48918e+06 ave 6.48918e+06 max 6.48918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489183 Ave neighs/atom = 811.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 347.863044782004, Press = -52.6321979065507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1614177.2 -69997.346 -1622085.3 -70340.276 331.66855 331.66855 47420.282 47420.282 21210.129 21491.163 44000 -1614479.9 -70010.472 -1622330.9 -70350.924 329.27203 329.27203 47440.193 47440.193 -23603.851 -23916.602 Loop time of 2945.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 818.176 hours/ns, 0.340 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1991.4 | 1991.4 | 1991.4 | 0.0 | 67.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43993 | 0.43993 | 0.43993 | 0.0 | 0.01 Output | 0.0054259 | 0.0054259 | 0.0054259 | 0.0 | 0.00 Modify | 953.4 | 953.4 | 953.4 | 0.0 | 32.37 Other | | 0.2296 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49158e+06 ave 6.49158e+06 max 6.49158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491583 Ave neighs/atom = 811.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 347.439282526077, Press = -39.3688130646303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1614479.9 -70010.472 -1622330.9 -70350.924 329.27203 329.27203 47440.193 47440.193 -23603.851 -23916.602 45000 -1614696.4 -70019.864 -1622259.7 -70347.839 317.20597 317.20597 47436.787 47436.787 -43491.757 -44068.022 Loop time of 2955.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 820.899 hours/ns, 0.338 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1990.4 | 1990.4 | 1990.4 | 0.0 | 67.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49997 | 0.49997 | 0.49997 | 0.0 | 0.02 Output | 0.0045769 | 0.0045769 | 0.0045769 | 0.0 | 0.00 Modify | 964.13 | 964.13 | 964.13 | 0.0 | 32.62 Other | | 0.1597 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48916e+06 ave 6.48916e+06 max 6.48916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489156 Ave neighs/atom = 811.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 346.95359077219, Press = -51.6973495036514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1614696.4 -70019.864 -1622259.7 -70347.839 317.20597 317.20597 47436.787 47436.787 -43491.757 -44068.022 46000 -1613840.8 -69982.761 -1621971.2 -70335.328 340.98914 340.98914 47424.897 47424.897 6068.7028 6149.1131 Loop time of 2920.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 811.151 hours/ns, 0.342 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1962.3 | 1962.3 | 1962.3 | 0.0 | 67.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45443 | 0.45443 | 0.45443 | 0.0 | 0.02 Output | 0.001543 | 0.001543 | 0.001543 | 0.0 | 0.00 Modify | 957.29 | 957.29 | 957.29 | 0.0 | 32.78 Other | | 0.1506 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49e+06 ave 6.49e+06 max 6.49e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490000 Ave neighs/atom = 811.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 346.578297907069, Press = -59.1426765608552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1613840.8 -69982.761 -1621971.2 -70335.328 340.98914 340.98914 47424.897 47424.897 6068.7028 6149.1131 47000 -1614530.6 -70012.672 -1622212.7 -70345.798 322.18719 322.18719 47427.539 47427.539 4462.8625 4521.9955 Loop time of 2964.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 823.427 hours/ns, 0.337 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1998.3 | 1998.3 | 1998.3 | 0.0 | 67.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48864 | 0.48864 | 0.48864 | 0.0 | 0.02 Output | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.00 Modify | 965.3 | 965.3 | 965.3 | 0.0 | 32.56 Other | | 0.2093 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49105e+06 ave 6.49105e+06 max 6.49105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491048 Ave neighs/atom = 811.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 346.294799226962, Press = -41.5407193025827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1614530.6 -70012.672 -1622212.7 -70345.798 322.18719 322.18719 47427.539 47427.539 4462.8625 4521.9955 48000 -1614375.3 -70005.94 -1622305 -70349.804 332.57292 332.57292 47422.953 47422.953 10656.568 10797.768 Loop time of 2956.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 821.374 hours/ns, 0.338 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1993.7 | 1993.7 | 1993.7 | 0.0 | 67.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41994 | 0.41994 | 0.41994 | 0.0 | 0.01 Output | 0.0056331 | 0.0056331 | 0.0056331 | 0.0 | 0.00 Modify | 962.72 | 962.72 | 962.72 | 0.0 | 32.56 Other | | 0.1243 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49097e+06 ave 6.49097e+06 max 6.49097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490972 Ave neighs/atom = 811.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 345.850363004619, Press = -21.6140948067431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1614375.3 -70005.94 -1622305 -70349.804 332.57292 332.57292 47422.953 47422.953 10656.568 10797.768 49000 -1614340.2 -70004.415 -1622260.2 -70347.86 332.16688 332.16688 47423.495 47423.495 -8180.0111 -8288.3963 Loop time of 2954.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 820.635 hours/ns, 0.338 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2000.4 | 2000.4 | 2000.4 | 0.0 | 67.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45025 | 0.45025 | 0.45025 | 0.0 | 0.02 Output | 0.0051541 | 0.0051541 | 0.0051541 | 0.0 | 0.00 Modify | 953.25 | 953.25 | 953.25 | 0.0 | 32.27 Other | | 0.2254 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49166e+06 ave 6.49166e+06 max 6.49166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491658 Ave neighs/atom = 811.457 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 345.457996408157, Press = -10.9527448557208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1614340.2 -70004.415 -1622260.2 -70347.86 332.16688 332.16688 47423.495 47423.495 -8180.0111 -8288.3963 50000 -1614097.1 -69993.876 -1622109.6 -70341.329 336.04362 336.04362 47420.147 47420.147 35113.826 35579.084 Loop time of 2929.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 813.702 hours/ns, 0.341 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1986.5 | 1986.5 | 1986.5 | 0.0 | 67.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44498 | 0.44498 | 0.44498 | 0.0 | 0.02 Output | 0.0047071 | 0.0047071 | 0.0047071 | 0.0 | 0.00 Modify | 942.24 | 942.24 | 942.24 | 0.0 | 32.17 Other | | 0.1675 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49143e+06 ave 6.49143e+06 max 6.49143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491427 Ave neighs/atom = 811.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 345.192651901416, Press = -11.5634081870324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1614097.1 -69993.876 -1622109.6 -70341.329 336.04362 336.04362 47420.147 47420.147 35113.826 35579.084 51000 -1614436.7 -70008.603 -1622165.5 -70343.753 324.14474 324.14474 47436.267 47436.267 -40370.881 -40905.795 Loop time of 2975.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 826.521 hours/ns, 0.336 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2017 | 2017 | 2017 | 0.0 | 67.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46647 | 0.46647 | 0.46647 | 0.0 | 0.02 Output | 0.0048671 | 0.0048671 | 0.0048671 | 0.0 | 0.00 Modify | 957.79 | 957.79 | 957.79 | 0.0 | 32.19 Other | | 0.1736 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49182e+06 ave 6.49182e+06 max 6.49182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491819 Ave neighs/atom = 811.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 344.91013130614, Press = -20.8188792600667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1614436.7 -70008.603 -1622165.5 -70343.753 324.14474 324.14474 47436.267 47436.267 -40370.881 -40905.795 52000 -1614023.4 -69990.678 -1622096.5 -70340.762 338.58758 338.58758 47432.189 47432.189 -9226.2951 -9348.5435 Loop time of 2971.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 825.303 hours/ns, 0.337 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2013.9 | 2013.9 | 2013.9 | 0.0 | 67.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44481 | 0.44481 | 0.44481 | 0.0 | 0.01 Output | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.00 Modify | 956.55 | 956.55 | 956.55 | 0.0 | 32.20 Other | | 0.2004 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48971e+06 ave 6.48971e+06 max 6.48971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489712 Ave neighs/atom = 811.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 344.644079943791, Press = -12.003869855663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1614023.4 -69990.678 -1622096.5 -70340.762 338.58758 338.58758 47432.189 47432.189 -9226.2951 -9348.5435 53000 -1614041.3 -69991.453 -1622059.4 -70339.152 336.28127 336.28127 47420.248 47420.248 4247.232 4303.5078 Loop time of 2941.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 817.174 hours/ns, 0.340 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1992.9 | 1992.9 | 1992.9 | 0.0 | 67.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3968 | 0.3968 | 0.3968 | 0.0 | 0.01 Output | 0.004549 | 0.004549 | 0.004549 | 0.0 | 0.00 Modify | 948.3 | 948.3 | 948.3 | 0.0 | 32.24 Other | | 0.2172 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49022e+06 ave 6.49022e+06 max 6.49022e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490217 Ave neighs/atom = 811.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 344.388368365909, Press = -5.91350731288187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1614041.3 -69991.453 -1622059.4 -70339.152 336.28127 336.28127 47420.248 47420.248 4247.232 4303.5078 54000 -1614317.1 -70003.415 -1622134.5 -70342.409 327.86253 327.86253 47424.032 47424.032 3061.3518 3101.9148 Loop time of 2939.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 816.541 hours/ns, 0.340 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1983.8 | 1983.8 | 1983.8 | 0.0 | 67.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42592 | 0.42592 | 0.42592 | 0.0 | 0.01 Output | 0.0069449 | 0.0069449 | 0.0069449 | 0.0 | 0.00 Modify | 955.08 | 955.08 | 955.08 | 0.0 | 32.49 Other | | 0.1921 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49223e+06 ave 6.49223e+06 max 6.49223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492231 Ave neighs/atom = 811.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 344.12044138652, Press = -7.74136067194886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1614317.1 -70003.415 -1622134.5 -70342.409 327.86253 327.86253 47424.032 47424.032 3061.3518 3101.9148 55000 -1614493 -70011.043 -1622315.4 -70350.255 328.07381 328.07381 47422.49 47422.49 28626.808 29006.113 Loop time of 2955.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 820.931 hours/ns, 0.338 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2006.7 | 2006.7 | 2006.7 | 0.0 | 67.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4794 | 0.4794 | 0.4794 | 0.0 | 0.02 Output | 0.003021 | 0.003021 | 0.003021 | 0.0 | 0.00 Modify | 947.95 | 947.95 | 947.95 | 0.0 | 32.08 Other | | 0.1968 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49131e+06 ave 6.49131e+06 max 6.49131e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491310 Ave neighs/atom = 811.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 343.848698221985, Press = -21.2821471926305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1614493 -70011.043 -1622315.4 -70350.255 328.07381 328.07381 47422.49 47422.49 28626.808 29006.113 56000 -1614777.8 -70023.393 -1622493 -70357.957 323.57765 323.57765 47441.393 47441.393 -9700.6828 -9829.2169 Loop time of 2974.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 826.203 hours/ns, 0.336 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2023.7 | 2023.7 | 2023.7 | 0.0 | 68.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4771 | 0.4771 | 0.4771 | 0.0 | 0.02 Output | 0.0037839 | 0.0037839 | 0.0037839 | 0.0 | 0.00 Modify | 949.92 | 949.92 | 949.92 | 0.0 | 31.94 Other | | 0.18 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49161e+06 ave 6.49161e+06 max 6.49161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491611 Ave neighs/atom = 811.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 343.486458816218, Press = -33.9493455772792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1614777.8 -70023.393 -1622493 -70357.957 323.57765 323.57765 47441.393 47441.393 -9700.6828 -9829.2169 57000 -1614678.9 -70019.105 -1622407.6 -70354.252 324.14208 324.14208 47428.963 47428.963 -11843.486 -12000.413 Loop time of 2765.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 768.229 hours/ns, 0.362 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1878.3 | 1878.3 | 1878.3 | 0.0 | 67.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41128 | 0.41128 | 0.41128 | 0.0 | 0.01 Output | 0.0061071 | 0.0061071 | 0.0061071 | 0.0 | 0.00 Modify | 886.64 | 886.64 | 886.64 | 0.0 | 32.06 Other | | 0.2491 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4895e+06 ave 6.4895e+06 max 6.4895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489498 Ave neighs/atom = 811.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 343.157968280529, Press = -28.2365388613108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1614678.9 -70019.105 -1622407.6 -70354.252 324.14208 324.14208 47428.963 47428.963 -11843.486 -12000.413 58000 -1614568.3 -70014.308 -1622250.9 -70347.456 322.20777 322.20777 47436.157 47436.157 -35565.909 -36037.157 Loop time of 2752.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 764.589 hours/ns, 0.363 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1873.3 | 1873.3 | 1873.3 | 0.0 | 68.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44434 | 0.44434 | 0.44434 | 0.0 | 0.02 Output | 0.022258 | 0.022258 | 0.022258 | 0.0 | 0.00 Modify | 878.5 | 878.5 | 878.5 | 0.0 | 31.92 Other | | 0.2912 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49042e+06 ave 6.49042e+06 max 6.49042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490424 Ave neighs/atom = 811.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 342.860862934514, Press = -27.147942975854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1614568.3 -70014.308 -1622250.9 -70347.456 322.20777 322.20777 47436.157 47436.157 -35565.909 -36037.157 59000 -1614728.2 -70021.241 -1622351.9 -70351.837 319.7402 319.7402 47431.867 47431.867 -20003.538 -20268.585 Loop time of 2756.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 765.759 hours/ns, 0.363 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1882.5 | 1882.5 | 1882.5 | 0.0 | 68.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42542 | 0.42542 | 0.42542 | 0.0 | 0.02 Output | 0.006259 | 0.006259 | 0.006259 | 0.0 | 0.00 Modify | 873.53 | 873.53 | 873.53 | 0.0 | 31.69 Other | | 0.2592 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49009e+06 ave 6.49009e+06 max 6.49009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490089 Ave neighs/atom = 811.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 342.525152241675, Press = -41.9696359146525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1614728.2 -70021.241 -1622351.9 -70351.837 319.7402 319.7402 47431.867 47431.867 -20003.538 -20268.585 60000 -1614361.5 -70005.34 -1622109.4 -70341.321 324.94825 324.94825 47440.499 47440.499 -27909.993 -28279.801 Loop time of 3190.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 886.153 hours/ns, 0.313 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2184.6 | 2184.6 | 2184.6 | 0.0 | 68.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46677 | 0.46677 | 0.46677 | 0.0 | 0.01 Output | 0.0070598 | 0.0070598 | 0.0070598 | 0.0 | 0.00 Modify | 1004.7 | 1004.7 | 1004.7 | 0.0 | 31.50 Other | | 0.3287 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4901e+06 ave 6.4901e+06 max 6.4901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490098 Ave neighs/atom = 811.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 342.241316835663, Press = -37.0399455975144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -1614361.5 -70005.34 -1622109.4 -70341.321 324.94825 324.94825 47440.499 47440.499 -27909.993 -28279.801 61000 -1614458.5 -70009.545 -1622411.6 -70354.424 333.55443 333.55443 47432.933 47432.933 -6885.1724 -6976.4009 Loop time of 3266.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 907.494 hours/ns, 0.306 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2227.8 | 2227.8 | 2227.8 | 0.0 | 68.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59503 | 0.59503 | 0.59503 | 0.0 | 0.02 Output | 0.010352 | 0.010352 | 0.010352 | 0.0 | 0.00 Modify | 1038.4 | 1038.4 | 1038.4 | 0.0 | 31.79 Other | | 0.1171 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48923e+06 ave 6.48923e+06 max 6.48923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489232 Ave neighs/atom = 811.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 342.003402497747, Press = -35.1186548878331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -1614458.5 -70009.545 -1622411.6 -70354.424 333.55443 333.55443 47432.933 47432.933 -6885.1724 -6976.4009 62000 -1614514.9 -70011.993 -1622293 -70349.284 326.2159 326.2159 47430.989 47430.989 2943.9189 2982.9258 Loop time of 46206.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.002 ns/day, 12835.158 hours/ns, 0.022 timesteps/s 7.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41418 | 41418 | 41418 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.786 | 9.786 | 9.786 | 0.0 | 0.02 Output | 0.001689 | 0.001689 | 0.001689 | 0.0 | 0.00 Modify | 4761.4 | 4761.4 | 4761.4 | 0.0 | 10.30 Other | | 17.61 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49011e+06 ave 6.49011e+06 max 6.49011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490113 Ave neighs/atom = 811.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 341.768760244582, Press = -67.5677240415177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -1614514.9 -70011.993 -1622293 -70349.284 326.2159 326.2159 47430.989 47430.989 2943.9189 2982.9258 63000 -1614565.5 -70014.187 -1622279.9 -70348.714 323.54223 323.54223 47425.682 47425.682 12749.473 12918.403 Loop time of 13469.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.006 ns/day, 3741.509 hours/ns, 0.074 timesteps/s 16.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11616 | 11616 | 11616 | 0.0 | 86.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.9196 | 2.9196 | 2.9196 | 0.0 | 0.02 Output | 0.0055709 | 0.0055709 | 0.0055709 | 0.0 | 0.00 Modify | 1846.3 | 1846.3 | 1846.3 | 0.0 | 13.71 Other | | 4.313 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49076e+06 ave 6.49076e+06 max 6.49076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490757 Ave neighs/atom = 811.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 341.46222995675, Press = -75.4983106765741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -1614565.5 -70014.187 -1622279.9 -70348.714 323.54223 323.54223 47425.682 47425.682 12749.473 12918.403 64000 -1614400.1 -70007.015 -1622197.5 -70345.139 327.02054 327.02054 47425.857 47425.857 -29489.409 -29880.144 Loop time of 2731.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 758.751 hours/ns, 0.366 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1833.7 | 1833.7 | 1833.7 | 0.0 | 67.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38774 | 0.38774 | 0.38774 | 0.0 | 0.01 Output | 0.0080318 | 0.0080318 | 0.0080318 | 0.0 | 0.00 Modify | 897.25 | 897.25 | 897.25 | 0.0 | 32.85 Other | | 0.1672 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49117e+06 ave 6.49117e+06 max 6.49117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491170 Ave neighs/atom = 811.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 341.193596337872, Press = -50.0870216941672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -1614400.1 -70007.015 -1622197.5 -70345.139 327.02054 327.02054 47425.857 47425.857 -29489.409 -29880.144 65000 -1614620.7 -70016.58 -1622359.4 -70352.161 324.5611 324.5611 47438.198 47438.198 -22448.803 -22746.249 Loop time of 2728.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 757.782 hours/ns, 0.367 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1824.7 | 1824.7 | 1824.7 | 0.0 | 66.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34695 | 0.34695 | 0.34695 | 0.0 | 0.01 Output | 0.003633 | 0.003633 | 0.003633 | 0.0 | 0.00 Modify | 902.84 | 902.84 | 902.84 | 0.0 | 33.10 Other | | 0.1447 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49127e+06 ave 6.49127e+06 max 6.49127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491273 Ave neighs/atom = 811.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 340.987043765118, Press = -47.3005567879422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -1614620.7 -70016.58 -1622359.4 -70352.161 324.5611 324.5611 47438.198 47438.198 -22448.803 -22746.249 66000 -1614700.3 -70020.034 -1622415.1 -70354.576 323.55702 323.55702 47423.274 47423.274 -11830.48 -11987.234 Loop time of 2778.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 771.717 hours/ns, 0.360 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1862.4 | 1862.4 | 1862.4 | 0.0 | 67.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35858 | 0.35858 | 0.35858 | 0.0 | 0.01 Output | 0.0075262 | 0.0075262 | 0.0075262 | 0.0 | 0.00 Modify | 915.29 | 915.29 | 915.29 | 0.0 | 32.95 Other | | 0.1074 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4896e+06 ave 6.4896e+06 max 6.4896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489597 Ave neighs/atom = 811.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 340.708428437952, Press = -40.028316652821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -1614700.3 -70020.034 -1622415.1 -70354.576 323.55702 323.55702 47423.274 47423.274 -11830.48 -11987.234 67000 -1614678.5 -70019.084 -1622453.8 -70356.256 326.10021 326.10021 47423.399 47423.399 -701.45547 -710.74975 Loop time of 2766.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 768.377 hours/ns, 0.362 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1848.2 | 1848.2 | 1848.2 | 0.0 | 66.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45426 | 0.45426 | 0.45426 | 0.0 | 0.02 Output | 0.004369 | 0.004369 | 0.004369 | 0.0 | 0.00 Modify | 917.45 | 917.45 | 917.45 | 0.0 | 33.17 Other | | 0.07745 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49134e+06 ave 6.49134e+06 max 6.49134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491336 Ave neighs/atom = 811.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 340.397558482327, Press = -29.774609228652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -1614678.5 -70019.084 -1622453.8 -70356.256 326.10021 326.10021 47423.399 47423.399 -701.45547 -710.74975 68000 -1614286.2 -70002.076 -1622058.6 -70339.119 325.97561 325.97561 47422.733 47422.733 7250.9151 7346.9897 Loop time of 2764.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 767.933 hours/ns, 0.362 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1848.3 | 1848.3 | 1848.3 | 0.0 | 66.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36752 | 0.36752 | 0.36752 | 0.0 | 0.01 Output | 0.007416 | 0.007416 | 0.007416 | 0.0 | 0.00 Modify | 915.73 | 915.73 | 915.73 | 0.0 | 33.12 Other | | 0.1803 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49135e+06 ave 6.49135e+06 max 6.49135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491349 Ave neighs/atom = 811.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 340.206965514716, Press = -35.5496537509609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -1614286.2 -70002.076 -1622058.6 -70339.119 325.97561 325.97561 47422.733 47422.733 7250.9151 7346.9897 69000 -1614645.3 -70017.648 -1622358.9 -70352.141 323.50907 323.50907 47424.444 47424.444 42310.577 42871.193 Loop time of 12384.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.007 ns/day, 3440.024 hours/ns, 0.081 timesteps/s 17.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10630 | 10630 | 10630 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.6326 | 2.6326 | 2.6326 | 0.0 | 0.02 Output | 0.002454 | 0.002454 | 0.002454 | 0.0 | 0.00 Modify | 1748 | 1748 | 1748 | 0.0 | 14.11 Other | | 3.877 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49165e+06 ave 6.49165e+06 max 6.49165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491647 Ave neighs/atom = 811.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 339.982544993842, Press = -21.6752571359976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -1614645.3 -70017.648 -1622358.9 -70352.141 323.50907 323.50907 47424.444 47424.444 42310.577 42871.193 70000 -1614333.2 -70004.114 -1622192.4 -70344.919 329.61307 329.61307 47423.756 47423.756 -11606.174 -11759.956 Loop time of 2321.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 644.758 hours/ns, 0.431 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1523.9 | 1523.9 | 1523.9 | 0.0 | 65.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30376 | 0.30376 | 0.30376 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 796.84 | 796.84 | 796.84 | 0.0 | 34.33 Other | | 0.07948 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49099e+06 ave 6.49099e+06 max 6.49099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490992 Ave neighs/atom = 811.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 339.755481850439, Press = -18.1586331110551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -1614333.2 -70004.114 -1622192.4 -70344.919 329.61307 329.61307 47423.756 47423.756 -11606.174 -11759.956 71000 -1614489.8 -70010.901 -1622295.3 -70349.383 327.36669 327.36669 47420.199 47420.199 -2422.9946 -2455.0993 Loop time of 2358.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.063 hours/ns, 0.424 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1550.8 | 1550.8 | 1550.8 | 0.0 | 65.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31927 | 0.31927 | 0.31927 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 807.05 | 807.05 | 807.05 | 0.0 | 34.22 Other | | 0.09204 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49152e+06 ave 6.49152e+06 max 6.49152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491522 Ave neighs/atom = 811.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 339.566624047161, Press = -24.7785743167619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -1614489.8 -70010.901 -1622295.3 -70349.383 327.36669 327.36669 47420.199 47420.199 -2422.9946 -2455.0993 72000 -1614675.4 -70018.951 -1622430.3 -70355.237 325.24262 325.24262 47426.276 47426.276 -5945.1125 -6023.8852 Loop time of 2317.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 643.859 hours/ns, 0.431 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1521.1 | 1521.1 | 1521.1 | 0.0 | 65.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30839 | 0.30839 | 0.30839 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 796.37 | 796.37 | 796.37 | 0.0 | 34.36 Other | | 0.09116 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49176e+06 ave 6.49176e+06 max 6.49176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491755 Ave neighs/atom = 811.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 339.314967686459, Press = -11.6014699744975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -1614675.4 -70018.951 -1622430.3 -70355.237 325.24262 325.24262 47426.276 47426.276 -5945.1124 -6023.8852 73000 -1614418.6 -70007.817 -1622233.7 -70346.71 327.76475 327.76475 47428.904 47428.904 595.52492 603.41562 Loop time of 2336.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 649.045 hours/ns, 0.428 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1531.8 | 1531.8 | 1531.8 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32244 | 0.32244 | 0.32244 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 804.32 | 804.32 | 804.32 | 0.0 | 34.42 Other | | 0.09317 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4905e+06 ave 6.4905e+06 max 6.4905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490503 Ave neighs/atom = 811.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 339.088116128456, Press = -0.986972617733599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -1614418.6 -70007.817 -1622233.7 -70346.71 327.76475 327.76475 47428.904 47428.904 595.52492 603.41563 74000 -1615023.1 -70034.031 -1622598.1 -70362.513 317.69563 317.69563 47417.152 47417.152 16411.837 16629.294 Loop time of 2344.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 651.176 hours/ns, 0.427 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1537.8 | 1537.8 | 1537.8 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31461 | 0.31461 | 0.31461 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 806.04 | 806.04 | 806.04 | 0.0 | 34.38 Other | | 0.06564 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4904e+06 ave 6.4904e+06 max 6.4904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490405 Ave neighs/atom = 811.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 338.837437924363, Press = -5.88273152037191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -1615023.1 -70034.031 -1622598.1 -70362.513 317.69563 317.69563 47417.152 47417.152 16411.837 16629.294 75000 -1614402.9 -70007.134 -1622163.5 -70343.666 325.48141 325.48141 47431.262 47431.262 -3486.2276 -3532.4201 Loop time of 2366.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 657.431 hours/ns, 0.423 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1555.2 | 1555.2 | 1555.2 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29836 | 0.29836 | 0.29836 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 811.18 | 811.18 | 811.18 | 0.0 | 34.27 Other | | 0.09151 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49211e+06 ave 6.49211e+06 max 6.49211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492113 Ave neighs/atom = 811.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 338.611188412069, Press = -4.80846168668614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -1614402.9 -70007.134 -1622163.5 -70343.666 325.48141 325.48141 47431.262 47431.262 -3486.2276 -3532.4201 76000 -1614612.5 -70016.223 -1622311.8 -70350.098 322.91196 322.91196 47415.418 47415.418 23816.632 24132.202 Loop time of 2338.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 649.679 hours/ns, 0.428 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1533.5 | 1533.5 | 1533.5 | 0.0 | 65.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3244 | 0.3244 | 0.3244 | 0.0 | 0.01 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 804.97 | 804.97 | 804.97 | 0.0 | 34.42 Other | | 0.06611 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49003e+06 ave 6.49003e+06 max 6.49003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490030 Ave neighs/atom = 811.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 338.424515279042, Press = 1.42852643495331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -1614612.5 -70016.223 -1622311.8 -70350.098 322.91196 322.91196 47415.418 47415.418 23816.632 24132.202 77000 -1614926.5 -70029.841 -1622551.5 -70360.491 319.79249 319.79249 47431.284 47431.284 -10155.014 -10289.568 Loop time of 2431.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 675.405 hours/ns, 0.411 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1593.9 | 1593.9 | 1593.9 | 0.0 | 65.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31231 | 0.31231 | 0.31231 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 837.22 | 837.22 | 837.22 | 0.0 | 34.43 Other | | 0.06627 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49283e+06 ave 6.49283e+06 max 6.49283e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492831 Ave neighs/atom = 811.604 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 338.206348231065, Press = -5.00098289755502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -1614926.5 -70029.841 -1622551.5 -70360.491 319.79249 319.79249 47431.284 47431.284 -10155.014 -10289.568 78000 -1614797.7 -70024.255 -1622571.7 -70361.368 326.04337 326.04337 47432.539 47432.539 -5802.1267 -5879.0049 Loop time of 2382.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 661.841 hours/ns, 0.420 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1563.6 | 1563.6 | 1563.6 | 0.0 | 65.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32604 | 0.32604 | 0.32604 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 818.67 | 818.67 | 818.67 | 0.0 | 34.36 Other | | 0.06837 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49047e+06 ave 6.49047e+06 max 6.49047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490469 Ave neighs/atom = 811.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 338.018335216414, Press = -14.3201963103197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -1614797.7 -70024.255 -1622571.7 -70361.368 326.04337 326.04337 47432.539 47432.539 -5802.1267 -5879.0049 79000 -1614441.6 -70008.814 -1622208.9 -70345.634 325.75983 325.75983 47419.653 47419.653 23761.698 24076.54 Loop time of 2387.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.226 hours/ns, 0.419 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1571.7 | 1571.7 | 1571.7 | 0.0 | 65.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30643 | 0.30643 | 0.30643 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 815.54 | 815.54 | 815.54 | 0.0 | 34.16 Other | | 0.06538 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49014e+06 ave 6.49014e+06 max 6.49014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490140 Ave neighs/atom = 811.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 337.82322706621, Press = -29.450035286288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -1614441.6 -70008.814 -1622208.9 -70345.634 325.75983 325.75983 47419.653 47419.653 23761.698 24076.54 80000 -1614732.3 -70021.418 -1622513.4 -70358.839 326.34158 326.34158 47430.306 47430.306 -16228.329 -16443.354 Loop time of 2417.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 671.552 hours/ns, 0.414 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1586 | 1586 | 1586 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37511 | 0.37511 | 0.37511 | 0.0 | 0.02 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 831.12 | 831.12 | 831.12 | 0.0 | 34.38 Other | | 0.07542 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49196e+06 ave 6.49196e+06 max 6.49196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491965 Ave neighs/atom = 811.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 337.676590965569, Press = -25.2592263429815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -1614732.3 -70021.418 -1622513.4 -70358.839 326.34158 326.34158 47430.306 47430.306 -16228.329 -16443.354 81000 -1614862.1 -70027.046 -1622429.9 -70355.22 317.39717 317.39717 47419.304 47419.304 -836.55849 -847.64289 Loop time of 2431.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 675.316 hours/ns, 0.411 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1599.5 | 1599.5 | 1599.5 | 0.0 | 65.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3413 | 0.3413 | 0.3413 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 831.17 | 831.17 | 831.17 | 0.0 | 34.19 Other | | 0.08467 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49066e+06 ave 6.49066e+06 max 6.49066e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490658 Ave neighs/atom = 811.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 337.465738951014, Press = -21.1643796282162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -1614862.1 -70027.046 -1622429.9 -70355.22 317.39717 317.39717 47419.304 47419.304 -836.55849 -847.64289 82000 -1614536.2 -70012.914 -1622242 -70347.07 323.18367 323.18367 47425.872 47425.872 5326.0108 5396.5805 Loop time of 2421.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 672.657 hours/ns, 0.413 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1586.8 | 1586.8 | 1586.8 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31739 | 0.31739 | 0.31739 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 834.38 | 834.38 | 834.38 | 0.0 | 34.46 Other | | 0.09064 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49172e+06 ave 6.49172e+06 max 6.49172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491722 Ave neighs/atom = 811.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 337.260520953733, Press = -36.8478702427091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -1614536.2 -70012.914 -1622242 -70347.07 323.18367 323.18367 47425.872 47425.872 5326.0108 5396.5805 83000 -1614905.6 -70028.933 -1622433.9 -70355.394 315.74065 315.74065 47424.388 47424.388 -17276.613 -17505.528 Loop time of 2413.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 670.354 hours/ns, 0.414 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1584.1 | 1584.1 | 1584.1 | 0.0 | 65.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35678 | 0.35678 | 0.35678 | 0.0 | 0.01 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 828.78 | 828.78 | 828.78 | 0.0 | 34.34 Other | | 0.07924 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4908e+06 ave 6.4908e+06 max 6.4908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490800 Ave neighs/atom = 811.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 337.114852932599, Press = -33.9678023908694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -1614905.6 -70028.933 -1622433.9 -70355.394 315.74065 315.74065 47424.388 47424.388 -17276.613 -17505.528 84000 -1614861.3 -70027.015 -1622524.9 -70359.339 321.41122 321.41122 47428.483 47428.483 -8188.7411 -8297.2419 Loop time of 2463.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 684.271 hours/ns, 0.406 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1620.2 | 1620.2 | 1620.2 | 0.0 | 65.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29026 | 0.29026 | 0.29026 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 842.85 | 842.85 | 842.85 | 0.0 | 34.22 Other | | 0.07984 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49122e+06 ave 6.49122e+06 max 6.49122e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491222 Ave neighs/atom = 811.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.926457215164, Press = -42.134308023217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -1614861.3 -70027.015 -1622524.9 -70359.339 321.41122 321.41122 47428.483 47428.483 -8188.7411 -8297.2419 85000 -1614563.1 -70014.084 -1622295 -70349.369 324.27584 324.27584 47429.072 47429.072 -8464.7263 -8576.8839 Loop time of 2471.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 686.560 hours/ns, 0.405 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1622.7 | 1622.7 | 1622.7 | 0.0 | 65.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30239 | 0.30239 | 0.30239 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 848.53 | 848.53 | 848.53 | 0.0 | 34.33 Other | | 0.08006 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49057e+06 ave 6.49057e+06 max 6.49057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490570 Ave neighs/atom = 811.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.768615905194, Press = -42.6691147573697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -1614563.1 -70014.084 -1622295 -70349.369 324.27584 324.27584 47429.072 47429.072 -8464.7263 -8576.8839 86000 -1614971.2 -70031.777 -1622561.4 -70360.919 318.33428 318.33428 47428.715 47428.715 13870.438 14054.221 Loop time of 2457.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 682.547 hours/ns, 0.407 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1612.7 | 1612.7 | 1612.7 | 0.0 | 65.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34591 | 0.34591 | 0.34591 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 844.11 | 844.11 | 844.11 | 0.0 | 34.35 Other | | 0.06648 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49065e+06 ave 6.49065e+06 max 6.49065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490651 Ave neighs/atom = 811.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.60049773188, Press = -62.7626055992816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -1614971.2 -70031.777 -1622561.4 -70360.919 318.33428 318.33428 47428.715 47428.715 13870.438 14054.221 87000 -1614719.7 -70020.872 -1622383.9 -70353.226 321.43985 321.43985 47430.296 47430.296 552.44166 559.76151 Loop time of 2415.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 670.914 hours/ns, 0.414 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1592 | 1592 | 1592 | 0.0 | 65.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3145 | 0.3145 | 0.3145 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 822.85 | 822.85 | 822.85 | 0.0 | 34.07 Other | | 0.07178 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4909e+06 ave 6.4909e+06 max 6.4909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490900 Ave neighs/atom = 811.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.440235062559, Press = -63.0926720687787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -1614719.7 -70020.872 -1622383.9 -70353.226 321.43985 321.43985 47430.296 47430.296 552.44166 559.76151 88000 -1614652.8 -70017.972 -1622349 -70351.71 322.77892 322.77892 47423.53 47423.53 3665.6881 3714.2585 Loop time of 2404.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 667.928 hours/ns, 0.416 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1579.6 | 1579.6 | 1579.6 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34936 | 0.34936 | 0.34936 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 824.54 | 824.54 | 824.54 | 0.0 | 34.29 Other | | 0.07807 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49065e+06 ave 6.49065e+06 max 6.49065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490647 Ave neighs/atom = 811.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.254946770295, Press = -63.7853461710784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -1614652.8 -70017.972 -1622349 -70351.71 322.77892 322.77892 47423.53 47423.53 3665.6881 3714.2585 89000 -1614515.2 -70012.005 -1622279.1 -70348.678 325.61762 325.61762 47425.202 47425.202 6458.7764 6544.3552 Loop time of 2446.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 679.646 hours/ns, 0.409 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1611.3 | 1611.3 | 1611.3 | 0.0 | 65.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31835 | 0.31835 | 0.31835 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 835.05 | 835.05 | 835.05 | 0.0 | 34.13 Other | | 0.06763 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49123e+06 ave 6.49123e+06 max 6.49123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491226 Ave neighs/atom = 811.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.107617745778, Press = -57.5109796357699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -1614515.2 -70012.005 -1622279.1 -70348.678 325.61762 325.61762 47425.202 47425.202 6458.7764 6544.3552 90000 -1614634.9 -70017.195 -1622433.2 -70355.362 327.06193 327.06193 47429.585 47429.585 -7786.086 -7889.2517 Loop time of 2442.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 678.435 hours/ns, 0.409 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1595.9 | 1595.9 | 1595.9 | 0.0 | 65.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28853 | 0.28853 | 0.28853 | 0.0 | 0.01 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 846.08 | 846.08 | 846.08 | 0.0 | 34.64 Other | | 0.06615 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49101e+06 ave 6.49101e+06 max 6.49101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491010 Ave neighs/atom = 811.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.985479963921, Press = -56.9530301047935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -1614634.9 -70017.195 -1622433.2 -70355.362 327.06193 327.06193 47429.585 47429.585 -7786.086 -7889.2517 91000 -1614644.9 -70017.63 -1622405.8 -70354.175 325.49332 325.49332 47426.861 47426.861 -8485.8096 -8598.2466 Loop time of 2441.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 678.327 hours/ns, 0.410 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1604.1 | 1604.1 | 1604.1 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37605 | 0.37605 | 0.37605 | 0.0 | 0.02 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 837.44 | 837.44 | 837.44 | 0.0 | 34.29 Other | | 0.08027 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49056e+06 ave 6.49056e+06 max 6.49056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490559 Ave neighs/atom = 811.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.848339792916, Press = -41.7921024024376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -1614644.9 -70017.63 -1622405.8 -70354.175 325.49332 325.49332 47426.861 47426.861 -8485.8096 -8598.2466 92000 -1614863.1 -70027.092 -1622578.1 -70361.645 323.56722 323.56722 47426.301 47426.301 -8662.051 -8776.8232 Loop time of 2491 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 691.946 hours/ns, 0.401 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1631.8 | 1631.8 | 1631.8 | 0.0 | 65.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29397 | 0.29397 | 0.29397 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 858.85 | 858.85 | 858.85 | 0.0 | 34.48 Other | | 0.08046 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4905e+06 ave 6.4905e+06 max 6.4905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490505 Ave neighs/atom = 811.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.703794986155, Press = -48.4460171008991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -1614863.1 -70027.092 -1622578.1 -70361.645 323.56722 323.56722 47426.301 47426.301 -8662.051 -8776.8232 93000 -1614678.1 -70019.069 -1622434.1 -70355.402 325.28929 325.28929 47428.314 47428.314 -23290.113 -23598.707 Loop time of 2494.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 692.884 hours/ns, 0.401 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1633.8 | 1633.8 | 1633.8 | 0.0 | 65.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33539 | 0.33539 | 0.33539 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 860.2 | 860.2 | 860.2 | 0.0 | 34.49 Other | | 0.06727 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4906e+06 ave 6.4906e+06 max 6.4906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490596 Ave neighs/atom = 811.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.594390103319, Press = -40.1215110442547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -1614678.1 -70019.069 -1622434.1 -70355.402 325.28929 325.28929 47428.314 47428.314 -23290.113 -23598.707 94000 -1614695.3 -70019.813 -1622410.2 -70354.366 323.56736 323.56736 47428.31 47428.31 -16062.64 -16275.47 Loop time of 2491.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 692.120 hours/ns, 0.401 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1633.5 | 1633.5 | 1633.5 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33113 | 0.33113 | 0.33113 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 857.71 | 857.71 | 857.71 | 0.0 | 34.42 Other | | 0.08006 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4902e+06 ave 6.4902e+06 max 6.4902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490204 Ave neighs/atom = 811.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.459888941173, Press = -25.3403200091928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -1614695.3 -70019.813 -1622410.2 -70354.366 323.56736 323.56736 47428.31 47428.31 -16062.64 -16275.47 95000 -1614669.6 -70018.701 -1622345.4 -70351.554 321.92363 321.92363 47418.462 47418.462 18095.474 18335.239 Loop time of 2533.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 703.725 hours/ns, 0.395 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1659.6 | 1659.6 | 1659.6 | 0.0 | 65.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3012 | 0.3012 | 0.3012 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 873.36 | 873.36 | 873.36 | 0.0 | 34.47 Other | | 0.1185 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49092e+06 ave 6.49092e+06 max 6.49092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490919 Ave neighs/atom = 811.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.302574550099, Press = -10.9080870104434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -1614669.6 -70018.701 -1622345.4 -70351.554 321.92363 321.92363 47418.462 47418.462 18095.474 18335.239 96000 -1614928.3 -70029.917 -1622454.6 -70356.288 315.65336 315.65336 47431.594 47431.594 -7446.802 -7545.4721 Loop time of 2521.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 700.514 hours/ns, 0.397 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1653.4 | 1653.4 | 1653.4 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3297 | 0.3297 | 0.3297 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 868.08 | 868.08 | 868.08 | 0.0 | 34.42 Other | | 0.06833 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49244e+06 ave 6.49244e+06 max 6.49244e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492438 Ave neighs/atom = 811.555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.191721175593, Press = -13.424414373555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -1614928.3 -70029.917 -1622454.6 -70356.288 315.65336 315.65336 47431.594 47431.594 -7446.802 -7545.4721 97000 -1614496 -70011.171 -1622219.2 -70346.081 323.91255 323.91255 47426.532 47426.532 -6482.435 -6568.3272 Loop time of 2524.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 701.338 hours/ns, 0.396 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1649.8 | 1649.8 | 1649.8 | 0.0 | 65.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31108 | 0.31108 | 0.31108 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 874.61 | 874.61 | 874.61 | 0.0 | 34.64 Other | | 0.06618 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49043e+06 ave 6.49043e+06 max 6.49043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490432 Ave neighs/atom = 811.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.06141865605, Press = -5.87543612681542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -1614496 -70011.171 -1622219.2 -70346.081 323.91255 323.91255 47426.532 47426.532 -6482.435 -6568.3272 98000 -1614923.3 -70029.7 -1622553.2 -70360.568 320.00323 320.00323 47415.406 47415.406 11504.098 11656.527 Loop time of 2521.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 700.319 hours/ns, 0.397 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1648.7 | 1648.7 | 1648.7 | 0.0 | 65.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27706 | 0.27706 | 0.27706 | 0.0 | 0.01 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 872.04 | 872.04 | 872.04 | 0.0 | 34.59 Other | | 0.08115 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49094e+06 ave 6.49094e+06 max 6.49094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490935 Ave neighs/atom = 811.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.922068869072, Press = 4.64637736853627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -1614923.3 -70029.7 -1622553.2 -70360.568 320.00323 320.00323 47415.406 47415.406 11504.098 11656.527 99000 -1614683 -70019.279 -1622413.2 -70354.497 324.20949 324.20949 47429.325 47429.325 -8243.9191 -8353.151 Loop time of 2528.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 702.229 hours/ns, 0.396 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1652.6 | 1652.6 | 1652.6 | 0.0 | 65.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33293 | 0.33293 | 0.33293 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 875.05 | 875.05 | 875.05 | 0.0 | 34.61 Other | | 0.08367 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49181e+06 ave 6.49181e+06 max 6.49181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491812 Ave neighs/atom = 811.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.779110510197, Press = -13.4059810608188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -1614683 -70019.279 -1622413.2 -70354.497 324.20949 324.20949 47429.325 47429.325 -8243.9191 -8353.151 100000 -1614428.1 -70008.228 -1622216.1 -70345.947 326.62904 326.62904 47421.74 47421.74 -9657.0626 -9785.0187 Loop time of 2523.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 700.897 hours/ns, 0.396 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1655.1 | 1655.1 | 1655.1 | 0.0 | 65.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31037 | 0.31037 | 0.31037 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 867.74 | 867.74 | 867.74 | 0.0 | 34.39 Other | | 0.06772 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49101e+06 ave 6.49101e+06 max 6.49101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491006 Ave neighs/atom = 811.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.664623354429, Press = -12.9903913312619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -1614428.1 -70008.228 -1622216.1 -70345.947 326.62904 326.62904 47421.74 47421.74 -9657.0626 -9785.0187 101000 -1614432.3 -70008.411 -1622208.8 -70345.631 326.14677 326.14677 47434.431 47434.431 -2823.3042 -2860.713 Loop time of 2558.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 710.651 hours/ns, 0.391 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1671.1 | 1671.1 | 1671.1 | 0.0 | 65.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29677 | 0.29677 | 0.29677 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 886.87 | 886.87 | 886.87 | 0.0 | 34.67 Other | | 0.07961 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49135e+06 ave 6.49135e+06 max 6.49135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491351 Ave neighs/atom = 811.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.576352302307, Press = -9.51106791510557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -1614432.3 -70008.411 -1622208.8 -70345.631 326.14677 326.14677 47434.431 47434.431 -2823.3042 -2860.713 102000 -1614752.1 -70022.28 -1622421.5 -70354.855 321.65446 321.65446 47426.963 47426.963 -21063.393 -21342.483 Loop time of 2556.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 710.102 hours/ns, 0.391 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1678.6 | 1678.6 | 1678.6 | 0.0 | 65.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36422 | 0.36422 | 0.36422 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 877.28 | 877.28 | 877.28 | 0.0 | 34.32 Other | | 0.1073 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48982e+06 ave 6.48982e+06 max 6.48982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489821 Ave neighs/atom = 811.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.464850920648, Press = -7.30786107829836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -1614752.1 -70022.28 -1622421.5 -70354.855 321.65446 321.65446 47426.963 47426.963 -21063.393 -21342.483 103000 -1614883.5 -70027.975 -1622507.5 -70358.586 319.75474 319.75474 47422.365 47422.365 13299.263 13475.478 Loop time of 2556.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 710.087 hours/ns, 0.391 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1669.2 | 1669.2 | 1669.2 | 0.0 | 65.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38609 | 0.38609 | 0.38609 | 0.0 | 0.02 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 886.63 | 886.63 | 886.63 | 0.0 | 34.68 Other | | 0.08064 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49053e+06 ave 6.49053e+06 max 6.49053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490529 Ave neighs/atom = 811.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.311357480737, Press = -4.37234912048626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -1614883.5 -70027.975 -1622507.5 -70358.586 319.75474 319.75474 47422.365 47422.365 13299.263 13475.478 104000 -1614763.2 -70022.76 -1622332.9 -70351.013 317.47413 317.47413 47429.131 47429.131 1350.2474 1368.1382 Loop time of 2591.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 719.899 hours/ns, 0.386 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1695.4 | 1695.4 | 1695.4 | 0.0 | 65.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33652 | 0.33652 | 0.33652 | 0.0 | 0.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 895.83 | 895.83 | 895.83 | 0.0 | 34.57 Other | | 0.1066 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49108e+06 ave 6.49108e+06 max 6.49108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491080 Ave neighs/atom = 811.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.19056117951, Press = -12.039779115989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -1614763.2 -70022.76 -1622332.9 -70351.013 317.47413 317.47413 47429.131 47429.131 1350.2474 1368.1382 105000 -1614812.2 -70024.886 -1622490.7 -70357.856 322.03628 322.03628 47429.822 47429.822 5760.9127 5837.2448 Loop time of 2578.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 716.147 hours/ns, 0.388 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1686.8 | 1686.8 | 1686.8 | 0.0 | 65.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35055 | 0.35055 | 0.35055 | 0.0 | 0.01 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 890.91 | 890.91 | 890.91 | 0.0 | 34.56 Other | | 0.0819 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49064e+06 ave 6.49064e+06 max 6.49064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490636 Ave neighs/atom = 811.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.05508083844, Press = -15.0649985410102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -1614812.2 -70024.886 -1622490.7 -70357.856 322.03628 322.03628 47429.822 47429.822 5760.9127 5837.2448 106000 -1614956.7 -70031.15 -1622542.2 -70360.087 318.13535 318.13535 47434.499 47434.499 -30479.862 -30883.72 Loop time of 2618.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 727.465 hours/ns, 0.382 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1713 | 1713 | 1713 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3231 | 0.3231 | 0.3231 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 905.49 | 905.49 | 905.49 | 0.0 | 34.58 Other | | 0.06946 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49084e+06 ave 6.49084e+06 max 6.49084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490843 Ave neighs/atom = 811.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.898406623213, Press = -18.3989925273852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -1614956.7 -70031.15 -1622542.2 -70360.087 318.13535 318.13535 47434.499 47434.499 -30479.862 -30883.72 107000 -1614943.4 -70030.572 -1622608.5 -70362.963 321.4766 321.4766 47426.28 47426.28 2067.1043 2094.4935 Loop time of 2634.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 731.768 hours/ns, 0.380 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1724.3 | 1724.3 | 1724.3 | 0.0 | 65.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34307 | 0.34307 | 0.34307 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 909.66 | 909.66 | 909.66 | 0.0 | 34.53 Other | | 0.1091 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48994e+06 ave 6.48994e+06 max 6.48994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489945 Ave neighs/atom = 811.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.776322983523, Press = -24.6395164589585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -1614943.4 -70030.572 -1622608.5 -70362.963 321.4766 321.4766 47426.28 47426.28 2067.1043 2094.4935 108000 -1614836.3 -70025.93 -1622546.9 -70360.293 323.3834 323.3834 47425.767 47425.767 7080.9963 7174.8195 Loop time of 2625.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 729.196 hours/ns, 0.381 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1718.9 | 1718.9 | 1718.9 | 0.0 | 65.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31421 | 0.31421 | 0.31421 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 905.86 | 905.86 | 905.86 | 0.0 | 34.51 Other | | 0.06954 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4911e+06 ave 6.4911e+06 max 6.4911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491096 Ave neighs/atom = 811.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.674713717865, Press = -15.7483251325791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -1614836.3 -70025.93 -1622546.9 -70360.293 323.3834 323.3834 47425.767 47425.767 7080.9963 7174.8196 109000 -1614720.9 -70020.923 -1622442.2 -70355.754 323.8361 323.8361 47431.494 47431.494 2188.059 2217.0508 Loop time of 2629.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 730.285 hours/ns, 0.380 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1722.7 | 1722.7 | 1722.7 | 0.0 | 65.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31079 | 0.31079 | 0.31079 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 905.98 | 905.98 | 905.98 | 0.0 | 34.46 Other | | 0.08244 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49083e+06 ave 6.49083e+06 max 6.49083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490832 Ave neighs/atom = 811.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.558219184502, Press = -18.4696621202357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -1614720.9 -70020.923 -1622442.2 -70355.754 323.8361 323.8361 47431.494 47431.494 2188.059 2217.0508 110000 -1614919.2 -70029.523 -1622469.4 -70356.931 316.65673 316.65673 47421.23 47421.23 -6044.8284 -6124.9224 Loop time of 2635.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 732.210 hours/ns, 0.379 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1728.4 | 1728.4 | 1728.4 | 0.0 | 65.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31228 | 0.31228 | 0.31228 | 0.0 | 0.01 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 907.15 | 907.15 | 907.15 | 0.0 | 34.41 Other | | 0.06922 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48989e+06 ave 6.48989e+06 max 6.48989e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489894 Ave neighs/atom = 811.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.454314414966, Press = -8.53318020772863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -1614919.2 -70029.523 -1622469.4 -70356.931 316.65673 316.65673 47421.23 47421.23 -6044.8284 -6124.9224 111000 -1614671.8 -70018.796 -1622257.6 -70347.747 318.14931 318.14931 47419.499 47419.499 -8857.6271 -8974.9907 Loop time of 2702.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 750.739 hours/ns, 0.370 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1765 | 1765 | 1765 | 0.0 | 65.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29663 | 0.29663 | 0.29663 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 937.34 | 937.34 | 937.34 | 0.0 | 34.68 Other | | 0.06934 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49181e+06 ave 6.49181e+06 max 6.49181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491806 Ave neighs/atom = 811.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.353882816089, Press = -3.54754423692799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -1614671.8 -70018.796 -1622257.6 -70347.747 318.14931 318.14931 47419.499 47419.499 -8857.6271 -8974.9907 112000 -1614651.2 -70017.904 -1622327.9 -70350.797 321.96243 321.96243 47427.174 47427.174 -17673.415 -17907.587 Loop time of 2675.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 743.150 hours/ns, 0.374 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1747.3 | 1747.3 | 1747.3 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32417 | 0.32417 | 0.32417 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 927.57 | 927.57 | 927.57 | 0.0 | 34.67 Other | | 0.09702 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49166e+06 ave 6.49166e+06 max 6.49166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491659 Ave neighs/atom = 811.457 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.2260691004, Press = -6.28250185906046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -1614651.2 -70017.904 -1622327.9 -70350.797 321.96243 321.96243 47427.174 47427.174 -17673.415 -17907.587 113000 -1614919.9 -70029.552 -1622581.6 -70361.796 321.33366 321.33366 47428.124 47428.124 -14940.84 -15138.806 Loop time of 2711.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 753.083 hours/ns, 0.369 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1777.2 | 1777.2 | 1777.2 | 0.0 | 65.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36929 | 0.36929 | 0.36929 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 933.42 | 933.42 | 933.42 | 0.0 | 34.43 Other | | 0.09516 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49062e+06 ave 6.49062e+06 max 6.49062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490619 Ave neighs/atom = 811.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129393772402, Press = -7.58716222301425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -1614919.9 -70029.552 -1622581.6 -70361.796 321.33366 321.33366 47428.124 47428.124 -14940.84 -15138.806 114000 -1614924.1 -70029.739 -1622595.1 -70362.381 321.71947 321.71947 47439.198 47439.198 4775.5963 4838.8729 Loop time of 2566.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 712.883 hours/ns, 0.390 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1678.6 | 1678.6 | 1678.6 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29725 | 0.29725 | 0.29725 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 887.38 | 887.38 | 887.38 | 0.0 | 34.58 Other | | 0.08317 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49137e+06 ave 6.49137e+06 max 6.49137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491369 Ave neighs/atom = 811.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.007605743494, Press = -6.86337353698007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -1614924.1 -70029.739 -1622595.1 -70362.381 321.71947 321.71947 47439.198 47439.198 4775.5963 4838.8729 115000 -1614910.3 -70029.136 -1622532.2 -70359.656 319.66629 319.66629 47422.288 47422.288 -7550.7983 -7650.8464 Loop time of 2245.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 623.659 hours/ns, 0.445 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1471.2 | 1471.2 | 1471.2 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.264 | 0.264 | 0.264 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 773.63 | 773.63 | 773.63 | 0.0 | 34.46 Other | | 0.06796 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48901e+06 ave 6.48901e+06 max 6.48901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489006 Ave neighs/atom = 811.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.886338288599, Press = 1.34173835003971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -1614910.3 -70029.136 -1622532.2 -70359.656 319.66629 319.66629 47422.288 47422.288 -7550.7983 -7650.8464 116000 -1614964.7 -70031.495 -1622639.4 -70364.304 321.87995 321.87995 47418.197 47418.197 16766.384 16988.539 Loop time of 2248.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 624.544 hours/ns, 0.445 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1474.9 | 1474.9 | 1474.9 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26785 | 0.26785 | 0.26785 | 0.0 | 0.01 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 773.15 | 773.15 | 773.15 | 0.0 | 34.39 Other | | 0.06901 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4913e+06 ave 6.4913e+06 max 6.4913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491296 Ave neighs/atom = 811.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778390450499, Press = 4.03745648546342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -1614964.7 -70031.495 -1622639.4 -70364.304 321.87995 321.87995 47418.197 47418.197 16766.384 16988.539 117000 -1614739.1 -70021.712 -1622377.5 -70352.946 320.35672 320.35672 47424.204 47424.204 28498.858 28876.468 Loop time of 2268.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 630.266 hours/ns, 0.441 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1483.8 | 1483.8 | 1483.8 | 0.0 | 65.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26535 | 0.26535 | 0.26535 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 784.78 | 784.78 | 784.78 | 0.0 | 34.59 Other | | 0.0685 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49234e+06 ave 6.49234e+06 max 6.49234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492335 Ave neighs/atom = 811.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.679332546394, Press = 19.4686516052184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -1614739.1 -70021.712 -1622377.5 -70352.946 320.35672 320.35672 47424.204 47424.204 28498.858 28876.468 118000 -1614622 -70016.635 -1622459.2 -70356.487 328.69284 328.69284 47432.365 47432.365 20568.024 20840.55 Loop time of 2268.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 630.052 hours/ns, 0.441 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1488 | 1488 | 1488 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26471 | 0.26471 | 0.26471 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 779.83 | 779.83 | 779.83 | 0.0 | 34.38 Other | | 0.06797 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49118e+06 ave 6.49118e+06 max 6.49118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491175 Ave neighs/atom = 811.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.607300537125, Press = 14.6378185438745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -1614622 -70016.635 -1622459.2 -70356.487 328.69284 328.69284 47432.365 47432.365 20568.024 20840.55 119000 -1614787 -70023.79 -1622348.1 -70351.671 317.11444 317.11444 47418.505 47418.505 29791.638 30186.378 Loop time of 2274.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 631.736 hours/ns, 0.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1490 | 1490 | 1490 | 0.0 | 65.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26242 | 0.26242 | 0.26242 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 783.88 | 783.88 | 783.88 | 0.0 | 34.47 Other | | 0.06795 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4899e+06 ave 6.4899e+06 max 6.4899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489901 Ave neighs/atom = 811.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.533135444572, Press = 18.769637238402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -1614787 -70023.79 -1622348.1 -70351.671 317.11444 317.11444 47418.505 47418.505 29791.638 30186.378 120000 -1614895 -70028.475 -1622580.9 -70361.767 322.34729 322.34729 47430.678 47430.678 -28506.855 -28884.571 Loop time of 2281.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 633.709 hours/ns, 0.438 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1493.9 | 1493.9 | 1493.9 | 0.0 | 65.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27021 | 0.27021 | 0.27021 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 787.1 | 787.1 | 787.1 | 0.0 | 34.50 Other | | 0.0706 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49231e+06 ave 6.49231e+06 max 6.49231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492311 Ave neighs/atom = 811.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.44188833145, Press = 33.2111709334802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -1614895 -70028.475 -1622580.9 -70361.767 322.34729 322.34729 47430.678 47430.678 -28506.855 -28884.571 121000 -1614662.3 -70018.383 -1622327.4 -70350.773 321.47461 321.47461 47425.521 47425.521 2646.8649 2681.9359 Loop time of 2291.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 636.645 hours/ns, 0.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1503 | 1503 | 1503 | 0.0 | 65.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26116 | 0.26116 | 0.26116 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 788.61 | 788.61 | 788.61 | 0.0 | 34.41 Other | | 0.06886 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49009e+06 ave 6.49009e+06 max 6.49009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490091 Ave neighs/atom = 811.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.364271085513, Press = 34.2184973566506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -1614662.3 -70018.383 -1622327.4 -70350.773 321.47461 321.47461 47425.521 47425.521 2646.8649 2681.9359 122000 -1614987.7 -70032.496 -1622571.4 -70361.356 318.06105 318.06105 47424.916 47424.916 -2612.8319 -2647.4519 Loop time of 2298.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 638.569 hours/ns, 0.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1505.2 | 1505.2 | 1505.2 | 0.0 | 65.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27058 | 0.27058 | 0.27058 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 793.31 | 793.31 | 793.31 | 0.0 | 34.51 Other | | 0.07031 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49068e+06 ave 6.49068e+06 max 6.49068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490684 Ave neighs/atom = 811.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.23903191655, Press = 31.5832836884504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -1614987.7 -70032.496 -1622571.4 -70361.356 318.06105 318.06105 47424.916 47424.916 -2612.8319 -2647.4519 123000 -1614862.1 -70027.047 -1622441.2 -70355.709 317.86958 317.86958 47429.228 47429.228 4477.3177 4536.6422 Loop time of 2307.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 641.025 hours/ns, 0.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1512.2 | 1512.2 | 1512.2 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26522 | 0.26522 | 0.26522 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 795.19 | 795.19 | 795.19 | 0.0 | 34.46 Other | | 0.06965 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49156e+06 ave 6.49156e+06 max 6.49156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491560 Ave neighs/atom = 811.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.119292941648, Press = 31.8270358896337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -1614862.1 -70027.047 -1622441.2 -70355.709 317.86958 317.86958 47429.228 47429.228 4477.3177 4536.6422 124000 -1614706 -70020.279 -1622371.6 -70352.692 321.49689 321.49689 47426.918 47426.918 12181.462 12342.867 Loop time of 2321.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 644.799 hours/ns, 0.431 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1514.5 | 1514.5 | 1514.5 | 0.0 | 65.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27122 | 0.27122 | 0.27122 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 806.4 | 806.4 | 806.4 | 0.0 | 34.74 Other | | 0.07071 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49018e+06 ave 6.49018e+06 max 6.49018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490181 Ave neighs/atom = 811.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.026783628602, Press = 21.9948734193269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -1614706 -70020.279 -1622371.6 -70352.692 321.49689 321.49689 47426.918 47426.918 12181.462 12342.867 125000 -1614682.1 -70019.243 -1622444.3 -70355.843 325.54618 325.54618 47423.707 47423.707 29450.044 29840.257 Loop time of 2330.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 647.486 hours/ns, 0.429 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1523.4 | 1523.4 | 1523.4 | 0.0 | 65.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.275 | 0.275 | 0.275 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 807.2 | 807.2 | 807.2 | 0.0 | 34.63 Other | | 0.07193 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49058e+06 ave 6.49058e+06 max 6.49058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490584 Ave neighs/atom = 811.323 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.947758014914, Press = 11.4734458055848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -1614682.1 -70019.243 -1622444.3 -70355.843 325.54618 325.54618 47423.707 47423.707 29450.044 29840.257 126000 -1614838.4 -70026.021 -1622530.3 -70359.572 322.5975 322.5975 47429.565 47429.565 5207.3653 5276.3629 Loop time of 2340.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.032 hours/ns, 0.427 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1529.9 | 1529.9 | 1529.9 | 0.0 | 65.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27528 | 0.27528 | 0.27528 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 809.9 | 809.9 | 809.9 | 0.0 | 34.61 Other | | 0.07191 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49041e+06 ave 6.49041e+06 max 6.49041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490412 Ave neighs/atom = 811.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.845775803915, Press = 9.68097875587034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -1614838.4 -70026.021 -1622530.3 -70359.572 322.5975 322.5975 47429.565 47429.565 5207.3653 5276.3629 127000 -1614958.9 -70031.244 -1622515.3 -70358.92 316.91571 316.91571 47415.422 47415.422 22447.842 22745.275 Loop time of 2358.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.112 hours/ns, 0.424 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1543 | 1543 | 1543 | 0.0 | 65.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27407 | 0.27407 | 0.27407 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 815.05 | 815.05 | 815.05 | 0.0 | 34.56 Other | | 0.07125 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49029e+06 ave 6.49029e+06 max 6.49029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490294 Ave neighs/atom = 811.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.722528924367, Press = 9.66282915898723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -1614958.9 -70031.244 -1622515.3 -70358.92 316.91571 316.91571 47415.422 47415.422 22447.842 22745.275 128000 -1614865.6 -70027.2 -1622490.9 -70357.863 319.80461 319.80461 47421.005 47421.005 14484.796 14676.72 Loop time of 2361.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.023 hours/ns, 0.423 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1540 | 1540 | 1540 | 0.0 | 65.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26735 | 0.26735 | 0.26735 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 821.37 | 821.37 | 821.37 | 0.0 | 34.78 Other | | 0.07024 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49265e+06 ave 6.49265e+06 max 6.49265e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492649 Ave neighs/atom = 811.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.629645591714, Press = 12.8810776991316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -1614865.6 -70027.2 -1622490.9 -70357.863 319.80461 319.80461 47421.005 47421.005 14484.796 14676.72 129000 -1614923.7 -70029.717 -1622545.1 -70360.214 319.64464 319.64464 47434.984 47434.984 -6458.7253 -6544.3034 Loop time of 2366.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 657.293 hours/ns, 0.423 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1545.4 | 1545.4 | 1545.4 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26991 | 0.26991 | 0.26991 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 820.53 | 820.53 | 820.53 | 0.0 | 34.68 Other | | 0.07052 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49198e+06 ave 6.49198e+06 max 6.49198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491984 Ave neighs/atom = 811.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.532870779415, Press = 18.8503635258783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -1614923.7 -70029.717 -1622545.1 -70360.214 319.64464 319.64464 47434.984 47434.984 -6458.7253 -6544.3034 130000 -1614422.7 -70007.992 -1622304.2 -70349.767 330.55157 330.55157 47416.996 47416.996 4249.1612 4305.4626 Loop time of 2365.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.968 hours/ns, 0.423 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1548.2 | 1548.2 | 1548.2 | 0.0 | 65.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27443 | 0.27443 | 0.27443 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 816.56 | 816.56 | 816.56 | 0.0 | 34.53 Other | | 0.07157 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48956e+06 ave 6.48956e+06 max 6.48956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489561 Ave neighs/atom = 811.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.441155371136, Press = 15.0754781784078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -1614422.7 -70007.992 -1622304.2 -70349.767 330.55157 330.55157 47416.996 47416.996 4249.1612 4305.4626 131000 -1614735 -70021.537 -1622361.8 -70352.267 319.86962 319.86962 47416.179 47416.179 15034.23 15233.433 Loop time of 2378.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.644 hours/ns, 0.420 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1553.8 | 1553.8 | 1553.8 | 0.0 | 65.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27559 | 0.27559 | 0.27559 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 824.12 | 824.12 | 824.12 | 0.0 | 34.65 Other | | 0.07365 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49213e+06 ave 6.49213e+06 max 6.49213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492131 Ave neighs/atom = 811.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.350994383599, Press = 30.2037302495028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -1614735 -70021.537 -1622361.8 -70352.267 319.86962 319.86962 47416.179 47416.179 15034.23 15233.433 132000 -1614856.3 -70026.798 -1622542.9 -70360.119 322.37647 322.37647 47426.672 47426.672 12178.858 12340.228 Loop time of 2388.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.343 hours/ns, 0.419 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1560.4 | 1560.4 | 1560.4 | 0.0 | 65.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27517 | 0.27517 | 0.27517 | 0.0 | 0.01 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 827.25 | 827.25 | 827.25 | 0.0 | 34.64 Other | | 0.07223 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49234e+06 ave 6.49234e+06 max 6.49234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492340 Ave neighs/atom = 811.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.273069742739, Press = 28.8210468068374 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 132000 -1614856.3 -70026.798 -1622542.9 -70360.119 322.37647 322.37647 47426.672 47426.672 12178.858 12340.228 133000 -1614971 -70031.771 -1622423.2 -70354.929 312.54579 312.54579 47428.38 47428.38 -728.14422 -737.79213 Loop time of 2398.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 666.174 hours/ns, 0.417 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 | 1568.2 | 1568.2 | 1568.2 | 0.0 | 65.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27109 | 0.27109 | 0.27109 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 829.64 | 829.64 | 829.64 | 0.0 | 34.59 Other | | 0.07197 | | | 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: 6.491e+06 ave 6.491e+06 max 6.491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490997 Ave neighs/atom = 811.375 Neighbor list builds = 0 Dangerous builds = 0