# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.618837259709835*${_u_distance} variable latticeconst_converted equal 3.618837259709835*1 lattice diamond ${latticeconst_converted} lattice diamond 3.61883725970984 Lattice spacing in x,y,z = 3.61884 3.61884 3.61884 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1884 36.1884 36.1884) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000916004 secs variable mass_converted equal 12.0107*${_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-XXXXXXxCXNzd/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXxCXNzd/ffield.reax.cho C Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXxCXNzd/ffield.reax.cho with DATE: 2011-02-18 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 47392.2316391926 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47392.2316391926/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47392.2316391926/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47392.2316391926/(1*1*${_u_distance}) variable V0_metal equal 47392.2316391926/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47392.2316391926*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47392.2316391926 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1000 timestep ${timestep_converted} timestep 1 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*0.986923266716013 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1000 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/23.0605480120695 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/23.0605480120695 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/0.986923266716013 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 1627 | 1627 | 1627 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1584064.3 -68691.53 -1592007.8 -69035.992 333.15 333.15 47392.232 47392.232 7662.4947 7764.0228 1000 -1572799.5 -68203.039 -1581343.6 -68573.549 358.34407 358.34407 47424.556 47424.556 32357.88 32786.622 Loop time of 2331.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 647.729 hours/ns, 0.429 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1561.3 | 1561.3 | 1561.3 | 0.0 | 66.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31978 | 0.31978 | 0.31978 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 770.14 | 770.14 | 770.14 | 0.0 | 33.03 Other | | 0.09824 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1572799.5 -68203.039 -1581343.6 -68573.549 358.34407 358.34407 47424.556 47424.556 32357.88 32786.622 2000 -1573150 -68218.24 -1581397.7 -68575.896 345.91183 345.91183 47439.317 47439.317 -11872.584 -12029.896 Loop time of 2327.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 646.613 hours/ns, 0.430 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1546.1 | 1546.1 | 1546.1 | 0.0 | 66.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38663 | 0.38663 | 0.38663 | 0.0 | 0.02 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 781.3 | 781.3 | 781.3 | 0.0 | 33.56 Other | | 0.06044 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49225e+06 ave 6.49225e+06 max 6.49225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492247 Ave neighs/atom = 811.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1573150 -68218.24 -1581397.7 -68575.896 345.91183 345.91183 47439.317 47439.317 -11872.584 -12029.896 3000 -1572756.2 -68201.162 -1581220.7 -68568.218 355.00346 355.00346 47449.528 47449.528 -11404.565 -11555.675 Loop time of 2347.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.220 hours/ns, 0.426 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1558.1 | 1558.1 | 1558.1 | 0.0 | 66.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30882 | 0.30882 | 0.30882 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 789.54 | 789.54 | 789.54 | 0.0 | 33.63 Other | | 0.0609 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48997e+06 ave 6.48997e+06 max 6.48997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489974 Ave neighs/atom = 811.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1572756.2 -68201.162 -1581220.7 -68568.218 355.00346 355.00346 47449.528 47449.528 -11404.565 -11555.675 4000 -1572701.4 -68198.787 -1581129.2 -68564.253 353.46496 353.46496 47449.878 47449.878 -15109.54 -15309.741 Loop time of 2353.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 653.661 hours/ns, 0.425 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1560.1 | 1560.1 | 1560.1 | 0.0 | 66.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31675 | 0.31675 | 0.31675 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 792.66 | 792.66 | 792.66 | 0.0 | 33.68 Other | | 0.05962 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48729e+06 ave 6.48729e+06 max 6.48729e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487287 Ave neighs/atom = 810.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1572701.4 -68198.787 -1581129.2 -68564.253 353.46496 353.46496 47449.878 47449.878 -15109.54 -15309.741 5000 -1572679.5 -68197.836 -1581220.7 -68568.221 358.22218 358.22218 47430.766 47430.766 30084.545 30483.165 Loop time of 2366.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 657.397 hours/ns, 0.423 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1578.3 | 1578.3 | 1578.3 | 0.0 | 66.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30428 | 0.30428 | 0.30428 | 0.0 | 0.01 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 787.98 | 787.98 | 787.98 | 0.0 | 33.30 Other | | 0.06771 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48743e+06 ave 6.48743e+06 max 6.48743e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487427 Ave neighs/atom = 810.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.989965982099, Press = 1670.02339697746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1572679.5 -68197.836 -1581220.7 -68568.221 358.22218 358.22218 47430.766 47430.766 30084.545 30483.165 6000 -1572813.4 -68203.644 -1581235 -68568.837 353.20082 353.20082 47436.315 47436.315 3718.3064 3767.5739 Loop time of 2338.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 649.590 hours/ns, 0.428 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1552.5 | 1552.5 | 1552.5 | 0.0 | 66.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26825 | 0.26825 | 0.26825 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 785.68 | 785.68 | 785.68 | 0.0 | 33.60 Other | | 0.1043 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48977e+06 ave 6.48977e+06 max 6.48977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489769 Ave neighs/atom = 811.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 352.917780439641, Press = -323.222289559889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1572813.4 -68203.644 -1581235 -68568.837 353.20082 353.20082 47436.315 47436.315 3718.3064 3767.5739 7000 -1572579.4 -68193.498 -1581000.3 -68558.662 353.17352 353.17352 47447.214 47447.214 -2248.5475 -2278.3407 Loop time of 2376.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.125 hours/ns, 0.421 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1573.2 | 1573.2 | 1573.2 | 0.0 | 66.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33048 | 0.33048 | 0.33048 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 802.86 | 802.86 | 802.86 | 0.0 | 33.78 Other | | 0.07341 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48938e+06 ave 6.48938e+06 max 6.48938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489380 Ave neighs/atom = 811.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.092343403877, Press = -200.138275968072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1572579.4 -68193.498 -1581000.3 -68558.662 353.17352 353.17352 47447.214 47447.214 -2248.5475 -2278.3407 8000 -1572579.2 -68193.486 -1581003.6 -68558.804 353.32188 353.32188 47461.674 47461.674 -1772.8978 -1796.3887 Loop time of 3102.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 861.728 hours/ns, 0.322 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2067.5 | 2067.5 | 2067.5 | 0.0 | 66.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42775 | 0.42775 | 0.42775 | 0.0 | 0.01 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 1034.2 | 1034.2 | 1034.2 | 0.0 | 33.34 Other | | 0.09299 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48764e+06 ave 6.48764e+06 max 6.48764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487635 Ave neighs/atom = 810.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.998275378743, Press = -289.174905269171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1572579.2 -68193.486 -1581003.6 -68558.804 353.32188 353.32188 47461.674 47461.674 -1772.8978 -1796.3887 9000 -1572707.8 -68199.063 -1581114.4 -68563.611 352.57668 352.57668 47445.79 47445.79 -10491.906 -10630.923 Loop time of 3157.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 876.977 hours/ns, 0.317 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2102.9 | 2102.9 | 2102.9 | 0.0 | 66.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43895 | 0.43895 | 0.43895 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 1053.7 | 1053.7 | 1053.7 | 0.0 | 33.37 Other | | 0.09095 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48666e+06 ave 6.48666e+06 max 6.48666e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486661 Ave neighs/atom = 810.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.129171900738, Press = -538.425293209899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1572707.8 -68199.063 -1581114.4 -68563.611 352.57668 352.57668 47445.79 47445.79 -10491.906 -10630.923 10000 -1572508.5 -68190.423 -1581010.9 -68559.123 356.59307 356.59307 47447.915 47447.915 21275.444 21557.344 Loop time of 3159.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 877.686 hours/ns, 0.316 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2108 | 2108 | 2108 | 0.0 | 66.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47002 | 0.47002 | 0.47002 | 0.0 | 0.01 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 1051.1 | 1051.1 | 1051.1 | 0.0 | 33.27 Other | | 0.1501 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48794e+06 ave 6.48794e+06 max 6.48794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487943 Ave neighs/atom = 810.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.427036485111, Press = -332.967542447287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1572508.5 -68190.423 -1581010.9 -68559.123 356.59307 356.59307 47447.915 47447.915 21275.444 21557.344 11000 -1572715.3 -68199.391 -1581127.6 -68564.181 352.812 352.812 47443.716 47443.716 19154.507 19408.304 Loop time of 3053.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 848.331 hours/ns, 0.327 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2027.9 | 2027.9 | 2027.9 | 0.0 | 66.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46085 | 0.46085 | 0.46085 | 0.0 | 0.02 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 1025.5 | 1025.5 | 1025.5 | 0.0 | 33.58 Other | | 0.092 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48718e+06 ave 6.48718e+06 max 6.48718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487179 Ave neighs/atom = 810.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.279762450991, Press = -284.474975892615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1572715.3 -68199.391 -1581127.6 -68564.181 352.812 352.812 47443.716 47443.716 19154.507 19408.304 12000 -1572713.3 -68199.302 -1581139.6 -68564.7 353.39926 353.39926 47445.888 47445.888 7171.3264 7266.3465 Loop time of 2800.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 777.783 hours/ns, 0.357 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1862.4 | 1862.4 | 1862.4 | 0.0 | 66.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37413 | 0.37413 | 0.37413 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 937.19 | 937.19 | 937.19 | 0.0 | 33.47 Other | | 0.07997 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48801e+06 ave 6.48801e+06 max 6.48801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488009 Ave neighs/atom = 811.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.203425974367, Press = -337.526514996656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1572713.3 -68199.302 -1581139.6 -68564.7 353.39926 353.39926 47445.888 47445.888 7171.3264 7266.3465 13000 -1572577.4 -68193.411 -1581159.5 -68565.563 359.93205 359.93205 47453.628 47453.628 -15396.144 -15600.143 Loop time of 2619.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 727.605 hours/ns, 0.382 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1739.1 | 1739.1 | 1739.1 | 0.0 | 66.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44276 | 0.44276 | 0.44276 | 0.0 | 0.02 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 879.75 | 879.75 | 879.75 | 0.0 | 33.59 Other | | 0.1204 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48811e+06 ave 6.48811e+06 max 6.48811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488107 Ave neighs/atom = 811.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.360508789432, Press = -235.305699892603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1572577.4 -68193.411 -1581159.5 -68565.563 359.93205 359.93205 47453.628 47453.628 -15396.144 -15600.143 14000 -1572689.2 -68198.258 -1581160.2 -68565.596 355.27599 355.27599 47448.179 47448.179 -7430.3795 -7528.832 Loop time of 2583.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 717.728 hours/ns, 0.387 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1720.2 | 1720.2 | 1720.2 | 0.0 | 66.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41773 | 0.41773 | 0.41773 | 0.0 | 0.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 863.1 | 863.1 | 863.1 | 0.0 | 33.40 Other | | 0.06519 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48716e+06 ave 6.48716e+06 max 6.48716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487163 Ave neighs/atom = 810.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.512769795535, Press = -167.452857189742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1572689.2 -68198.258 -1581160.2 -68565.596 355.27599 355.27599 47448.179 47448.179 -7430.3795 -7528.832 15000 -1572716.7 -68199.449 -1581093.2 -68562.691 351.3138 351.3138 47428.308 47428.308 41887.55 42442.56 Loop time of 2596.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 721.183 hours/ns, 0.385 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1722 | 1722 | 1722 | 0.0 | 66.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45692 | 0.45692 | 0.45692 | 0.0 | 0.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 873.65 | 873.65 | 873.65 | 0.0 | 33.65 Other | | 0.1168 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48746e+06 ave 6.48746e+06 max 6.48746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487464 Ave neighs/atom = 810.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.322483180599, Press = -125.640045817654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1572716.7 -68199.449 -1581093.2 -68562.691 351.3138 351.3138 47428.308 47428.308 41887.55 42442.56 16000 -1572731.9 -68200.108 -1581034 -68560.124 348.1942 348.1942 47448.463 47448.463 8504.1709 8616.8512 Loop time of 2574.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 715.200 hours/ns, 0.388 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1715.6 | 1715.6 | 1715.6 | 0.0 | 66.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32749 | 0.32749 | 0.32749 | 0.0 | 0.01 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 858.72 | 858.72 | 858.72 | 0.0 | 33.35 Other | | 0.09695 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49002e+06 ave 6.49002e+06 max 6.49002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490019 Ave neighs/atom = 811.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.236670218415, Press = -109.336905140083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1572731.9 -68200.108 -1581034 -68560.124 348.1942 348.1942 47448.463 47448.463 8504.1709 8616.8512 17000 -1572791.4 -68202.691 -1581214.8 -68567.962 353.27664 353.27664 47444.115 47444.115 -16297.721 -16513.666 Loop time of 2570.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 714.094 hours/ns, 0.389 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1703.7 | 1703.7 | 1703.7 | 0.0 | 66.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41994 | 0.41994 | 0.41994 | 0.0 | 0.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 866.54 | 866.54 | 866.54 | 0.0 | 33.71 Other | | 0.06453 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48724e+06 ave 6.48724e+06 max 6.48724e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487240 Ave neighs/atom = 810.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.999412770388, Press = -115.025450339602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1572791.4 -68202.691 -1581214.8 -68567.962 353.27664 353.27664 47444.115 47444.115 -16297.721 -16513.666 18000 -1572807.9 -68203.405 -1581236.5 -68568.902 353.49503 353.49503 47439.548 47439.548 8489.2102 8601.6923 Loop time of 3099.58 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 860.996 hours/ns, 0.323 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2056.6 | 2056.6 | 2056.6 | 0.0 | 66.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4436 | 0.4436 | 0.4436 | 0.0 | 0.01 Output | 0.004236 | 0.004236 | 0.004236 | 0.0 | 0.00 Modify | 1042.4 | 1042.4 | 1042.4 | 0.0 | 33.63 Other | | 0.117 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48767e+06 ave 6.48767e+06 max 6.48767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487667 Ave neighs/atom = 810.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.84351421821, Press = -111.254779660162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1572807.9 -68203.405 -1581236.5 -68568.902 353.49503 353.49503 47439.548 47439.548 8489.2102 8601.6923 19000 -1572758.3 -68201.252 -1581246 -68569.317 355.97827 355.97827 47446.566 47446.566 13269.081 13444.896 Loop time of 3146.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 874.113 hours/ns, 0.318 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2091.9 | 2091.9 | 2091.9 | 0.0 | 66.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46572 | 0.46572 | 0.46572 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 1054.4 | 1054.4 | 1054.4 | 0.0 | 33.51 Other | | 0.07803 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48817e+06 ave 6.48817e+06 max 6.48817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488171 Ave neighs/atom = 811.021 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.790749360686, Press = -53.7100314073448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1572758.3 -68201.252 -1581246 -68569.317 355.97827 355.97827 47446.566 47446.566 13269.081 13444.896 20000 -1572617.7 -68195.159 -1581025.4 -68559.75 352.61897 352.61897 47446.857 47446.857 -1569.1221 -1589.913 Loop time of 3131.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 869.913 hours/ns, 0.319 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2082.5 | 2082.5 | 2082.5 | 0.0 | 66.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46206 | 0.46206 | 0.46206 | 0.0 | 0.01 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 1048.6 | 1048.6 | 1048.6 | 0.0 | 33.48 Other | | 0.09468 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48703e+06 ave 6.48703e+06 max 6.48703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487028 Ave neighs/atom = 810.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.771091797027, Press = -84.7880047441437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1572617.7 -68195.159 -1581025.4 -68559.75 352.61897 352.61897 47446.857 47446.857 -1569.1221 -1589.913 21000 -1572655.9 -68196.816 -1581206.6 -68567.608 358.6163 358.6163 47443.174 47443.174 -4358.2191 -4415.9655 Loop time of 3083.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 856.539 hours/ns, 0.324 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2052.5 | 2052.5 | 2052.5 | 0.0 | 66.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50535 | 0.50535 | 0.50535 | 0.0 | 0.02 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 1030.5 | 1030.5 | 1030.5 | 0.0 | 33.42 Other | | 0.06306 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48712e+06 ave 6.48712e+06 max 6.48712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487124 Ave neighs/atom = 810.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.830589907787, Press = -70.0431335322219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1572655.9 -68196.816 -1581206.6 -68567.608 358.6163 358.6163 47443.174 47443.174 -4358.2191 -4415.9655 22000 -1572769 -68201.717 -1581250.8 -68569.522 355.72791 355.72791 47442.634 47442.634 -5992.0489 -6071.4435 Loop time of 3064.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 851.192 hours/ns, 0.326 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2037.2 | 2037.2 | 2037.2 | 0.0 | 66.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42065 | 0.42065 | 0.42065 | 0.0 | 0.01 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 1026.6 | 1026.6 | 1026.6 | 0.0 | 33.50 Other | | 0.09139 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48806e+06 ave 6.48806e+06 max 6.48806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488058 Ave neighs/atom = 811.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.819021811809, Press = -75.7664808479388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1572769 -68201.717 -1581250.8 -68569.522 355.72791 355.72791 47442.634 47442.634 -5992.0489 -6071.4435 23000 -1572520.4 -68190.936 -1580960.4 -68556.932 353.97723 353.97723 47449.244 47449.244 2913.0651 2951.6633 Loop time of 3083.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 856.659 hours/ns, 0.324 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2049 | 2049 | 2049 | 0.0 | 66.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43742 | 0.43742 | 0.43742 | 0.0 | 0.01 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 1034.4 | 1034.4 | 1034.4 | 0.0 | 33.54 Other | | 0.09322 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48848e+06 ave 6.48848e+06 max 6.48848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488478 Ave neighs/atom = 811.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.922735392883, Press = -54.6908713899321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1572520.4 -68190.936 -1580960.4 -68556.932 353.97723 353.97723 47449.244 47449.244 2913.0651 2951.6633 24000 -1572618 -68195.17 -1581255.5 -68569.727 362.25689 362.25689 47444.923 47444.923 2489.5725 2522.5594 Loop time of 3156.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 876.745 hours/ns, 0.317 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2098.9 | 2098.9 | 2098.9 | 0.0 | 66.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3756 | 0.3756 | 0.3756 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 1056.9 | 1056.9 | 1056.9 | 0.0 | 33.49 Other | | 0.1044 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.487e+06 ave 6.487e+06 max 6.487e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487003 Ave neighs/atom = 810.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.97896811833, Press = -37.277211297277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1572618 -68195.17 -1581255.5 -68569.727 362.25689 362.25689 47444.923 47444.923 2489.5725 2522.5594 25000 -1572651.2 -68196.609 -1581112.7 -68563.537 354.87918 354.87918 47439.422 47439.422 23054.076 23359.542 Loop time of 3132.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 870.065 hours/ns, 0.319 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2081.8 | 2081.8 | 2081.8 | 0.0 | 66.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44074 | 0.44074 | 0.44074 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 1049.9 | 1049.9 | 1049.9 | 0.0 | 33.52 Other | | 0.1208 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48755e+06 ave 6.48755e+06 max 6.48755e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487546 Ave neighs/atom = 810.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.033749786913, Press = -65.9578820758498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1572651.2 -68196.609 -1581112.7 -68563.537 354.87918 354.87918 47439.422 47439.422 23054.076 23359.542 26000 -1572736.1 -68200.292 -1581071.8 -68561.76 349.59916 349.59916 47436.264 47436.264 48332.976 48973.387 Loop time of 3212.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 892.375 hours/ns, 0.311 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2225.1 | 2225.1 | 2225.1 | 0.0 | 69.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45736 | 0.45736 | 0.45736 | 0.0 | 0.01 Output | 0.02082 | 0.02082 | 0.02082 | 0.0 | 0.00 Modify | 986.73 | 986.73 | 986.73 | 0.0 | 30.71 Other | | 0.2633 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48787e+06 ave 6.48787e+06 max 6.48787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487868 Ave neighs/atom = 810.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.052725677355, Press = -53.1252859257643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1572736.1 -68200.292 -1581071.8 -68561.76 349.59916 349.59916 47436.264 47436.264 48332.976 48973.387 27000 -1572591.1 -68194.003 -1580966.3 -68557.188 351.259 351.259 47450.912 47450.912 7702.2833 7804.3385 Loop time of 2845.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 790.547 hours/ns, 0.351 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2039.9 | 2039.9 | 2039.9 | 0.0 | 71.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38498 | 0.38498 | 0.38498 | 0.0 | 0.01 Output | 0.014743 | 0.014743 | 0.014743 | 0.0 | 0.00 Modify | 805.47 | 805.47 | 805.47 | 0.0 | 28.30 Other | | 0.1992 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48872e+06 ave 6.48872e+06 max 6.48872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488716 Ave neighs/atom = 811.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.054033553876, Press = -46.1875884265389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1572591.1 -68194.003 -1580966.3 -68557.188 351.259 351.259 47450.912 47450.912 7702.2833 7804.3385 28000 -1572716.3 -68199.433 -1581093 -68562.683 351.32186 351.32186 47454.45 47454.45 -17936.027 -18173.68 Loop time of 2887.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 802.048 hours/ns, 0.346 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2074.4 | 2074.4 | 2074.4 | 0.0 | 71.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37428 | 0.37428 | 0.37428 | 0.0 | 0.01 Output | 0.008769 | 0.008769 | 0.008769 | 0.0 | 0.00 Modify | 812.4 | 812.4 | 812.4 | 0.0 | 28.14 Other | | 0.1659 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48691e+06 ave 6.48691e+06 max 6.48691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486913 Ave neighs/atom = 810.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.029112234195, Press = -57.4156684570155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1572716.3 -68199.433 -1581093 -68562.683 351.32186 351.32186 47454.45 47454.45 -17936.027 -18173.68 29000 -1572716.1 -68199.426 -1581155.8 -68565.406 353.96297 353.96297 47454.204 47454.204 -26873.483 -27229.556 Loop time of 2961.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 822.619 hours/ns, 0.338 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2125.6 | 2125.6 | 2125.6 | 0.0 | 71.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38507 | 0.38507 | 0.38507 | 0.0 | 0.01 Output | 0.009671 | 0.009671 | 0.009671 | 0.0 | 0.00 Modify | 835.11 | 835.11 | 835.11 | 0.0 | 28.20 Other | | 0.2937 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48618e+06 ave 6.48618e+06 max 6.48618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486179 Ave neighs/atom = 810.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.957156114647, Press = -23.4003560946454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1572716.1 -68199.426 -1581155.8 -68565.406 353.96297 353.96297 47454.204 47454.204 -26873.483 -27229.556 30000 -1572820.3 -68203.945 -1581145.6 -68564.962 349.16217 349.16217 47449.794 47449.794 4257.4944 4313.9062 Loop time of 3308.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 919.022 hours/ns, 0.302 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2362.9 | 2362.9 | 2362.9 | 0.0 | 71.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40392 | 0.40392 | 0.40392 | 0.0 | 0.01 Output | 0.0018971 | 0.0018971 | 0.0018971 | 0.0 | 0.00 Modify | 944.71 | 944.71 | 944.71 | 0.0 | 28.55 Other | | 0.4185 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48646e+06 ave 6.48646e+06 max 6.48646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486465 Ave neighs/atom = 810.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.915317244429, Press = -6.29371189255939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1572820.3 -68203.945 -1581145.6 -68564.962 349.16217 349.16217 47449.794 47449.794 4257.4944 4313.9062 31000 -1572592.1 -68194.048 -1581011.1 -68559.129 353.09325 353.09325 47453.785 47453.785 -22634.264 -22934.168 Loop time of 3309.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 919.207 hours/ns, 0.302 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2368.9 | 2368.9 | 2368.9 | 0.0 | 71.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4814 | 0.4814 | 0.4814 | 0.0 | 0.01 Output | 0.007961 | 0.007961 | 0.007961 | 0.0 | 0.00 Modify | 939.52 | 939.52 | 939.52 | 0.0 | 28.39 Other | | 0.2478 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48728e+06 ave 6.48728e+06 max 6.48728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487276 Ave neighs/atom = 810.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.893999992855, Press = 14.9555426226648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1572592.1 -68194.048 -1581011.1 -68559.129 353.09325 353.09325 47453.785 47453.785 -22634.264 -22934.168 32000 -1572694.2 -68198.473 -1581084.9 -68562.33 351.90895 351.90895 47443.852 47443.852 -3797.6821 -3848.0014 Loop time of 3294.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 915.260 hours/ns, 0.303 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2357.3 | 2357.3 | 2357.3 | 0.0 | 71.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42276 | 0.42276 | 0.42276 | 0.0 | 0.01 Output | 0.01526 | 0.01526 | 0.01526 | 0.0 | 0.00 Modify | 936.98 | 936.98 | 936.98 | 0.0 | 28.44 Other | | 0.2217 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48729e+06 ave 6.48729e+06 max 6.48729e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487286 Ave neighs/atom = 810.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.869552024489, Press = -4.74974718095442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1572694.2 -68198.473 -1581084.9 -68562.33 351.90895 351.90895 47443.852 47443.852 -3797.6821 -3848.0014 33000 -1572799.9 -68203.056 -1581195.5 -68567.128 352.11624 352.11624 47442.266 47442.266 2321.7212 2352.484 Loop time of 3297 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 915.834 hours/ns, 0.303 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2348.9 | 2348.9 | 2348.9 | 0.0 | 71.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47595 | 0.47595 | 0.47595 | 0.0 | 0.01 Output | 0.004698 | 0.004698 | 0.004698 | 0.0 | 0.00 Modify | 947.2 | 947.2 | 947.2 | 0.0 | 28.73 Other | | 0.4043 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48783e+06 ave 6.48783e+06 max 6.48783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487828 Ave neighs/atom = 810.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.827122455612, Press = 24.113772951204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1572799.9 -68203.056 -1581195.5 -68567.128 352.11624 352.11624 47442.266 47442.266 2321.7212 2352.484 34000 -1572601.9 -68194.472 -1581063.3 -68561.394 354.87349 354.87349 47449.235 47449.235 20290.475 20559.324 Loop time of 3271.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 908.881 hours/ns, 0.306 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2326.2 | 2326.2 | 2326.2 | 0.0 | 71.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45214 | 0.45214 | 0.45214 | 0.0 | 0.01 Output | 0.0047531 | 0.0047531 | 0.0047531 | 0.0 | 0.00 Modify | 944.94 | 944.94 | 944.94 | 0.0 | 28.88 Other | | 0.3374 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4881e+06 ave 6.4881e+06 max 6.4881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488098 Ave neighs/atom = 811.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.820564541948, Press = -20.1528048380931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1572601.9 -68194.472 -1581063.3 -68561.394 354.87349 354.87349 47449.235 47449.235 20290.475 20559.324 35000 -1572699.4 -68198.702 -1581108.6 -68563.359 352.6826 352.6826 47450.828 47450.828 388.38799 393.53413 Loop time of 3267.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 907.502 hours/ns, 0.306 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2309.3 | 2309.3 | 2309.3 | 0.0 | 70.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48254 | 0.48254 | 0.48254 | 0.0 | 0.01 Output | 0.022076 | 0.022076 | 0.022076 | 0.0 | 0.00 Modify | 956.82 | 956.82 | 956.82 | 0.0 | 29.29 Other | | 0.365 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48756e+06 ave 6.48756e+06 max 6.48756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487560 Ave neighs/atom = 810.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.84266043155, Press = -26.3998434254375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1572699.4 -68198.702 -1581108.6 -68563.359 352.6826 352.6826 47450.828 47450.828 388.38799 393.53413 36000 -1572737.5 -68200.351 -1581127.6 -68564.181 351.88258 351.88258 47449.547 47449.547 8060.8729 8167.6795 Loop time of 3254.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 904.030 hours/ns, 0.307 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2304.5 | 2304.5 | 2304.5 | 0.0 | 70.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48392 | 0.48392 | 0.48392 | 0.0 | 0.01 Output | 0.0048711 | 0.0048711 | 0.0048711 | 0.0 | 0.00 Modify | 949.17 | 949.17 | 949.17 | 0.0 | 29.16 Other | | 0.3788 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48718e+06 ave 6.48718e+06 max 6.48718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487177 Ave neighs/atom = 810.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.809319119959, Press = -22.1970148994379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1572737.5 -68200.351 -1581127.6 -68564.181 351.88258 351.88258 47449.547 47449.547 8060.8729 8167.6795 37000 -1572666.6 -68197.276 -1581038.1 -68560.298 351.1019 351.1019 47450.634 47450.634 11272.212 11421.569 Loop time of 3229.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 897.075 hours/ns, 0.310 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2286.1 | 2286.1 | 2286.1 | 0.0 | 70.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39149 | 0.39149 | 0.39149 | 0.0 | 0.01 Output | 0.0053821 | 0.0053821 | 0.0053821 | 0.0 | 0.00 Modify | 942.71 | 942.71 | 942.71 | 0.0 | 29.19 Other | | 0.2829 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48713e+06 ave 6.48713e+06 max 6.48713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487128 Ave neighs/atom = 810.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.814377054245, Press = -16.3741308009439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1572666.6 -68197.276 -1581038.1 -68560.298 351.1019 351.1019 47450.634 47450.634 11272.212 11421.569 38000 -1572589.7 -68193.941 -1581106.4 -68563.264 357.19535 357.19535 47448.772 47448.772 1083.2663 1097.6195 Loop time of 3228.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 896.862 hours/ns, 0.310 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2285.7 | 2285.7 | 2285.7 | 0.0 | 70.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41961 | 0.41961 | 0.41961 | 0.0 | 0.01 Output | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.00 Modify | 942.36 | 942.36 | 942.36 | 0.0 | 29.19 Other | | 0.2134 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48739e+06 ave 6.48739e+06 max 6.48739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487387 Ave neighs/atom = 810.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.848562512434, Press = -9.61449761731408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1572589.7 -68193.941 -1581106.4 -68563.264 357.19535 357.19535 47448.772 47448.772 1083.2663 1097.6195 39000 -1572610.5 -68194.846 -1581117.6 -68563.746 356.78595 356.78595 47462.521 47462.521 -21553.457 -21839.041 Loop time of 3243.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 900.893 hours/ns, 0.308 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2297.5 | 2297.5 | 2297.5 | 0.0 | 70.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43101 | 0.43101 | 0.43101 | 0.0 | 0.01 Output | 0.0054309 | 0.0054309 | 0.0054309 | 0.0 | 0.00 Modify | 945.02 | 945.02 | 945.02 | 0.0 | 29.14 Other | | 0.297 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48705e+06 ave 6.48705e+06 max 6.48705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487054 Ave neighs/atom = 810.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.894158792501, Press = -7.16801710009277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1572610.5 -68194.846 -1581117.6 -68563.746 356.78595 356.78595 47462.521 47462.521 -21553.457 -21839.041 40000 -1572685.5 -68198.096 -1581137.6 -68564.615 354.48304 354.48304 47431.451 47431.451 40393.783 40929 Loop time of 3265.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 907.080 hours/ns, 0.306 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2321.7 | 2321.7 | 2321.7 | 0.0 | 71.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37406 | 0.37406 | 0.37406 | 0.0 | 0.01 Output | 0.0052381 | 0.0052381 | 0.0052381 | 0.0 | 0.00 Modify | 943.15 | 943.15 | 943.15 | 0.0 | 28.88 Other | | 0.2482 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48545e+06 ave 6.48545e+06 max 6.48545e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6485450 Ave neighs/atom = 810.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.891617159923, Press = -19.1097240286057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1572685.5 -68198.096 -1581137.6 -68564.615 354.48304 354.48304 47431.451 47431.451 40393.783 40929 41000 -1572641 -68196.169 -1581206.9 -68567.621 359.2545 359.2545 47438.331 47438.331 1714.201 1736.9141 Loop time of 3275.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 909.725 hours/ns, 0.305 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2333.3 | 2333.3 | 2333.3 | 0.0 | 71.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47377 | 0.47377 | 0.47377 | 0.0 | 0.01 Output | 0.005054 | 0.005054 | 0.005054 | 0.0 | 0.00 Modify | 940.92 | 940.92 | 940.92 | 0.0 | 28.73 Other | | 0.3166 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48949e+06 ave 6.48949e+06 max 6.48949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489487 Ave neighs/atom = 811.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.895695188253, Press = -11.8949805542369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1572641 -68196.169 -1581206.9 -68567.621 359.2545 359.2545 47438.331 47438.331 1714.201 1736.9141 42000 -1572802.3 -68203.164 -1581237.1 -68568.928 353.75309 353.75309 47455.179 47455.179 -36994.946 -37485.129 Loop time of 3275.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 909.881 hours/ns, 0.305 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2339.5 | 2339.5 | 2339.5 | 0.0 | 71.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40303 | 0.40303 | 0.40303 | 0.0 | 0.01 Output | 0.0051861 | 0.0051861 | 0.0051861 | 0.0 | 0.00 Modify | 935.36 | 935.36 | 935.36 | 0.0 | 28.56 Other | | 0.2855 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48842e+06 ave 6.48842e+06 max 6.48842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488425 Ave neighs/atom = 811.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.893862749277, Press = -21.3003310620091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1572802.3 -68203.164 -1581237.1 -68568.928 353.75309 353.75309 47455.179 47455.179 -36994.946 -37485.129 43000 -1572763 -68201.457 -1581168.1 -68565.936 352.51064 352.51064 47445.166 47445.166 -5866.9579 -5944.6951 Loop time of 3231.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 897.525 hours/ns, 0.309 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2285.7 | 2285.7 | 2285.7 | 0.0 | 70.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42957 | 0.42957 | 0.42957 | 0.0 | 0.01 Output | 0.0020058 | 0.0020058 | 0.0020058 | 0.0 | 0.00 Modify | 944.72 | 944.72 | 944.72 | 0.0 | 29.24 Other | | 0.2377 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48617e+06 ave 6.48617e+06 max 6.48617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486167 Ave neighs/atom = 810.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.819191534991, Press = -16.1646153002109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1572763 -68201.457 -1581168.1 -68565.936 352.51064 352.51064 47445.166 47445.166 -5866.9579 -5944.6951 44000 -1572742.9 -68200.587 -1581260 -68569.922 357.20756 357.20756 47447.433 47447.433 20502.212 20773.866 Loop time of 3211.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 892.190 hours/ns, 0.311 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2273.6 | 2273.6 | 2273.6 | 0.0 | 70.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43816 | 0.43816 | 0.43816 | 0.0 | 0.01 Output | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.00 Modify | 937.66 | 937.66 | 937.66 | 0.0 | 29.19 Other | | 0.1927 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48803e+06 ave 6.48803e+06 max 6.48803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488029 Ave neighs/atom = 811.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.802887028238, Press = 10.4003125852966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1572742.9 -68200.587 -1581260 -68569.922 357.20756 357.20756 47447.433 47447.433 20502.212 20773.866 45000 -1572587.7 -68193.856 -1581098.7 -68562.93 356.95499 356.95499 47456.003 47456.003 -31798.569 -32219.9 Loop time of 3248.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 902.264 hours/ns, 0.308 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2297.3 | 2297.3 | 2297.3 | 0.0 | 70.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42614 | 0.42614 | 0.42614 | 0.0 | 0.01 Output | 0.026688 | 0.026688 | 0.026688 | 0.0 | 0.00 Modify | 950.2 | 950.2 | 950.2 | 0.0 | 29.25 Other | | 0.1941 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48727e+06 ave 6.48727e+06 max 6.48727e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487270 Ave neighs/atom = 810.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.821853124557, Press = 9.78770809959068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1572587.7 -68193.856 -1581098.7 -68562.93 356.95499 356.95499 47456.003 47456.003 -31798.569 -32219.9 46000 -1572668.7 -68197.37 -1581043.2 -68560.522 351.22781 351.22781 47454.718 47454.718 -19102.78 -19355.892 Loop time of 3244.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 901.179 hours/ns, 0.308 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2294.7 | 2294.7 | 2294.7 | 0.0 | 70.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40646 | 0.40646 | 0.40646 | 0.0 | 0.01 Output | 0.004513 | 0.004513 | 0.004513 | 0.0 | 0.00 Modify | 948.89 | 948.89 | 948.89 | 0.0 | 29.25 Other | | 0.2872 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48606e+06 ave 6.48606e+06 max 6.48606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486061 Ave neighs/atom = 810.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.805760101819, Press = -10.1122582323046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1572668.7 -68197.37 -1581043.2 -68560.522 351.22781 351.22781 47454.718 47454.718 -19102.78 -19355.892 47000 -1572740.4 -68200.479 -1581202.1 -68567.414 354.88557 354.88557 47444.589 47444.589 -10968.846 -11114.184 Loop time of 3230.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 897.261 hours/ns, 0.310 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2280 | 2280 | 2280 | 0.0 | 70.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46284 | 0.46284 | 0.46284 | 0.0 | 0.01 Output | 0.002557 | 0.002557 | 0.002557 | 0.0 | 0.00 Modify | 949.42 | 949.42 | 949.42 | 0.0 | 29.39 Other | | 0.2393 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48659e+06 ave 6.48659e+06 max 6.48659e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486588 Ave neighs/atom = 810.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.819183864297, Press = -19.0946788047921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1572740.4 -68200.479 -1581202.1 -68567.414 354.88557 354.88557 47444.589 47444.589 -10968.846 -11114.184 48000 -1572671.1 -68197.475 -1581013.3 -68559.227 349.87341 349.87341 47447.211 47447.211 -4703.3974 -4765.7174 Loop time of 3242.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 900.680 hours/ns, 0.308 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2295.5 | 2295.5 | 2295.5 | 0.0 | 70.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38735 | 0.38735 | 0.38735 | 0.0 | 0.01 Output | 0.013809 | 0.013809 | 0.013809 | 0.0 | 0.00 Modify | 946.24 | 946.24 | 946.24 | 0.0 | 29.18 Other | | 0.2694 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.488e+06 ave 6.488e+06 max 6.488e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487998 Ave neighs/atom = 811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.788310441789, Press = -20.1914133168644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1572671.1 -68197.475 -1581013.3 -68559.227 349.87341 349.87341 47447.211 47447.211 -4703.3974 -4765.7174 49000 -1572693.8 -68198.459 -1581157.2 -68565.467 354.95641 354.95641 47445.374 47445.374 8356.5007 8467.2243 Loop time of 3229.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 897.084 hours/ns, 0.310 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2283.8 | 2283.8 | 2283.8 | 0.0 | 70.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50447 | 0.50447 | 0.50447 | 0.0 | 0.02 Output | 0.010468 | 0.010468 | 0.010468 | 0.0 | 0.00 Modify | 945.06 | 945.06 | 945.06 | 0.0 | 29.26 Other | | 0.1703 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48784e+06 ave 6.48784e+06 max 6.48784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487836 Ave neighs/atom = 810.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.787178813208, Press = -40.2986192718833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1572693.8 -68198.459 -1581157.2 -68565.467 354.95641 354.95641 47445.374 47445.374 8356.5007 8467.2243 50000 -1572682.5 -68197.967 -1581133.6 -68564.444 354.44287 354.44287 47441.565 47441.565 11812.907 11969.428 Loop time of 3216.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 893.519 hours/ns, 0.311 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2276 | 2276 | 2276 | 0.0 | 70.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37297 | 0.37297 | 0.37297 | 0.0 | 0.01 Output | 0.0020931 | 0.0020931 | 0.0020931 | 0.0 | 0.00 Modify | 940.05 | 940.05 | 940.05 | 0.0 | 29.22 Other | | 0.2508 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48787e+06 ave 6.48787e+06 max 6.48787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487867 Ave neighs/atom = 810.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.822188765392, Press = -47.7118770283647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1572682.5 -68197.967 -1581133.6 -68564.444 354.44287 354.44287 47441.565 47441.565 11812.907 11969.428 51000 -1572674.6 -68197.627 -1581019.4 -68559.491 349.98166 349.98166 47438.489 47438.489 12525.486 12691.449 Loop time of 3239.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 899.953 hours/ns, 0.309 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2286.3 | 2286.3 | 2286.3 | 0.0 | 70.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40837 | 0.40837 | 0.40837 | 0.0 | 0.01 Output | 0.0049789 | 0.0049789 | 0.0049789 | 0.0 | 0.00 Modify | 952.93 | 952.93 | 952.93 | 0.0 | 29.41 Other | | 0.1917 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48833e+06 ave 6.48833e+06 max 6.48833e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488326 Ave neighs/atom = 811.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.8050166722, Press = -42.4045748963572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1572674.6 -68197.627 -1581019.4 -68559.491 349.98166 349.98166 47438.489 47438.489 12525.486 12691.449 52000 -1572713.8 -68199.326 -1581094.5 -68562.745 351.48558 351.48558 47455.496 47455.496 -13717.023 -13898.774 Loop time of 3234.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 898.504 hours/ns, 0.309 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2289.2 | 2289.2 | 2289.2 | 0.0 | 70.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43393 | 0.43393 | 0.43393 | 0.0 | 0.01 Output | 0.0047629 | 0.0047629 | 0.0047629 | 0.0 | 0.00 Modify | 944.78 | 944.78 | 944.78 | 0.0 | 29.21 Other | | 0.2168 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4889e+06 ave 6.4889e+06 max 6.4889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488904 Ave neighs/atom = 811.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.790376059293, Press = -38.9604659546061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1572713.8 -68199.326 -1581094.5 -68562.745 351.48558 351.48558 47455.496 47455.496 -13717.023 -13898.774 53000 -1572600.7 -68194.419 -1581178 -68566.368 359.73513 359.73513 47444.997 47444.997 -12746.669 -12915.562 Loop time of 3213.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 892.723 hours/ns, 0.311 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2274.9 | 2274.9 | 2274.9 | 0.0 | 70.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36951 | 0.36951 | 0.36951 | 0.0 | 0.01 Output | 0.0074379 | 0.0074379 | 0.0074379 | 0.0 | 0.00 Modify | 938.26 | 938.26 | 938.26 | 0.0 | 29.19 Other | | 0.2331 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48678e+06 ave 6.48678e+06 max 6.48678e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486777 Ave neighs/atom = 810.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.819809000621, Press = -45.4270224208619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1572600.7 -68194.419 -1581178 -68566.368 359.73513 359.73513 47444.997 47444.997 -12746.669 -12915.562 54000 -1572730.7 -68200.058 -1581158.4 -68565.519 353.46062 353.46062 47449.169 47449.169 -12787.47 -12956.904 Loop time of 3211.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 892.073 hours/ns, 0.311 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2271.8 | 2271.8 | 2271.8 | 0.0 | 70.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42646 | 0.42646 | 0.42646 | 0.0 | 0.01 Output | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 0.00 Modify | 939.09 | 939.09 | 939.09 | 0.0 | 29.24 Other | | 0.1708 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48811e+06 ave 6.48811e+06 max 6.48811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488112 Ave neighs/atom = 811.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.81776400868, Press = -39.9509343260926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1572730.7 -68200.058 -1581158.4 -68565.519 353.46062 353.46062 47449.169 47449.169 -12787.47 -12956.904 55000 -1572699.6 -68198.71 -1581202.2 -68567.417 356.59933 356.59933 47442.292 47442.292 27687.834 28054.698 Loop time of 3233.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 898.125 hours/ns, 0.309 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2281.9 | 2281.9 | 2281.9 | 0.0 | 70.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47484 | 0.47484 | 0.47484 | 0.0 | 0.01 Output | 0.016455 | 0.016455 | 0.016455 | 0.0 | 0.00 Modify | 950.58 | 950.58 | 950.58 | 0.0 | 29.40 Other | | 0.278 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48776e+06 ave 6.48776e+06 max 6.48776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487756 Ave neighs/atom = 810.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.824944484615, Press = -15.526112972063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1572699.6 -68198.71 -1581202.2 -68567.417 356.59933 356.59933 47442.292 47442.292 27687.834 28054.698 56000 -1572667.4 -68197.31 -1581187.5 -68566.779 357.33676 357.33676 47443.986 47443.986 23459.161 23769.995 Loop time of 3232.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 897.825 hours/ns, 0.309 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2277.2 | 2277.2 | 2277.2 | 0.0 | 70.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42414 | 0.42414 | 0.42414 | 0.0 | 0.01 Output | 0.0019941 | 0.0019941 | 0.0019941 | 0.0 | 0.00 Modify | 954.38 | 954.38 | 954.38 | 0.0 | 29.53 Other | | 0.131 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48798e+06 ave 6.48798e+06 max 6.48798e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487984 Ave neighs/atom = 810.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.845284570426, Press = -30.506358875658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1572667.4 -68197.31 -1581187.5 -68566.779 357.33676 357.33676 47443.986 47443.986 23459.161 23769.995 57000 -1572631.6 -68195.759 -1581130.9 -68564.324 356.46256 356.46256 47448.565 47448.565 -26239.057 -26586.725 Loop time of 3242.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 900.640 hours/ns, 0.308 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2256.5 | 2256.5 | 2256.5 | 0.0 | 69.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41227 | 0.41227 | 0.41227 | 0.0 | 0.01 Output | 0.018381 | 0.018381 | 0.018381 | 0.0 | 0.00 Modify | 985.13 | 985.13 | 985.13 | 0.0 | 30.38 Other | | 0.2028 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48796e+06 ave 6.48796e+06 max 6.48796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487965 Ave neighs/atom = 810.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.859243641419, Press = -26.4446095537784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1572631.6 -68195.759 -1581130.9 -68564.324 356.46256 356.46256 47448.565 47448.565 -26239.057 -26586.725 58000 -1572794.5 -68202.822 -1581139.8 -68564.71 350.00486 350.00486 47443.044 47443.044 -9695.2635 -9823.7257 Loop time of 3191.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 886.561 hours/ns, 0.313 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2208.6 | 2208.6 | 2208.6 | 0.0 | 69.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.423 | 0.423 | 0.423 | 0.0 | 0.01 Output | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 0.00 Modify | 982.42 | 982.42 | 982.42 | 0.0 | 30.78 Other | | 0.2036 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48741e+06 ave 6.48741e+06 max 6.48741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487407 Ave neighs/atom = 810.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.838799516972, Press = -4.52185914030596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1572794.5 -68202.822 -1581139.8 -68564.71 350.00486 350.00486 47443.044 47443.044 -9695.2635 -9823.7257 59000 -1572681.3 -68197.915 -1581100.7 -68563.016 353.11233 353.11233 47447.052 47447.052 12088.118 12248.285 Loop time of 3089.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 858.303 hours/ns, 0.324 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2138.1 | 2138.1 | 2138.1 | 0.0 | 69.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48939 | 0.48939 | 0.48939 | 0.0 | 0.02 Output | 0.020595 | 0.020595 | 0.020595 | 0.0 | 0.00 Modify | 951.14 | 951.14 | 951.14 | 0.0 | 30.78 Other | | 0.1196 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48813e+06 ave 6.48813e+06 max 6.48813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488128 Ave neighs/atom = 811.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.814635759443, Press = 6.25617866239751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1572681.3 -68197.915 -1581100.7 -68563.016 353.11233 353.11233 47447.052 47447.052 12088.118 12248.285 60000 -1572778.2 -68202.119 -1581161.8 -68565.665 351.60848 351.60848 47461.427 47461.427 -31422.046 -31838.388 Loop time of 3120.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 866.860 hours/ns, 0.320 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2159.5 | 2159.5 | 2159.5 | 0.0 | 69.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41879 | 0.41879 | 0.41879 | 0.0 | 0.01 Output | 0.0051849 | 0.0051849 | 0.0051849 | 0.0 | 0.00 Modify | 960.64 | 960.64 | 960.64 | 0.0 | 30.78 Other | | 0.1669 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48758e+06 ave 6.48758e+06 max 6.48758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487583 Ave neighs/atom = 810.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.814494080632, Press = 4.9481802838349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -1572778.2 -68202.119 -1581161.8 -68565.665 351.60848 351.60848 47461.427 47461.427 -31422.046 -31838.388 61000 -1572821.2 -68203.981 -1581226.4 -68568.466 352.51674 352.51674 47440.364 47440.364 10157.583 10292.171 Loop time of 3131.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 869.757 hours/ns, 0.319 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2164.6 | 2164.6 | 2164.6 | 0.0 | 69.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43721 | 0.43721 | 0.43721 | 0.0 | 0.01 Output | 0.0048461 | 0.0048461 | 0.0048461 | 0.0 | 0.00 Modify | 965.92 | 965.92 | 965.92 | 0.0 | 30.85 Other | | 0.1806 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48587e+06 ave 6.48587e+06 max 6.48587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6485869 Ave neighs/atom = 810.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.783521715228, Press = 10.3012011236056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -1572821.2 -68203.981 -1581226.4 -68568.466 352.51674 352.51674 47440.364 47440.364 10157.583 10292.171 62000 -1572578.1 -68193.439 -1581086.7 -68562.409 356.85392 356.85392 47429.094 47429.094 22347.837 22643.945 Loop time of 3136.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 871.310 hours/ns, 0.319 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2171.6 | 2171.6 | 2171.6 | 0.0 | 69.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41796 | 0.41796 | 0.41796 | 0.0 | 0.01 Output | 0.001687 | 0.001687 | 0.001687 | 0.0 | 0.00 Modify | 964.58 | 964.58 | 964.58 | 0.0 | 30.75 Other | | 0.1495 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48809e+06 ave 6.48809e+06 max 6.48809e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488092 Ave neighs/atom = 811.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.776637845888, Press = 12.2934885034801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -1572578.1 -68193.439 -1581086.7 -68562.409 356.85392 356.85392 47429.094 47429.094 22347.837 22643.945 63000 -1572506.5 -68190.336 -1580956 -68556.74 354.37249 354.37249 47446.143 47446.143 12874.349 13044.934 Loop time of 3100.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 861.219 hours/ns, 0.323 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2142.7 | 2142.7 | 2142.7 | 0.0 | 69.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38628 | 0.38628 | 0.38628 | 0.0 | 0.01 Output | 0.004844 | 0.004844 | 0.004844 | 0.0 | 0.00 Modify | 957.15 | 957.15 | 957.15 | 0.0 | 30.87 Other | | 0.1295 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48963e+06 ave 6.48963e+06 max 6.48963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489626 Ave neighs/atom = 811.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.817215913372, Press = 1.04917539103116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -1572506.5 -68190.336 -1580956 -68556.74 354.37249 354.37249 47446.143 47446.143 12874.349 13044.934 64000 -1572721.5 -68199.66 -1581155.8 -68565.404 353.73426 353.73426 47451.482 47451.482 -23047.605 -23352.986 Loop time of 3116.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 865.563 hours/ns, 0.321 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2152.9 | 2152.9 | 2152.9 | 0.0 | 69.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47718 | 0.47718 | 0.47718 | 0.0 | 0.02 Output | 0.008754 | 0.008754 | 0.008754 | 0.0 | 0.00 Modify | 962.49 | 962.49 | 962.49 | 0.0 | 30.89 Other | | 0.1351 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48811e+06 ave 6.48811e+06 max 6.48811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488112 Ave neighs/atom = 811.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.811369678961, Press = 15.7377814701225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -1572721.5 -68199.66 -1581155.8 -68565.404 353.73426 353.73426 47451.482 47451.482 -23047.605 -23352.986 65000 -1572672.9 -68197.55 -1581153.3 -68565.295 355.66977 355.66977 47442.123 47442.123 20889.722 21166.51 Loop time of 3136.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 871.258 hours/ns, 0.319 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2183.2 | 2183.2 | 2183.2 | 0.0 | 69.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45728 | 0.45728 | 0.45728 | 0.0 | 0.01 Output | 0.0071011 | 0.0071011 | 0.0071011 | 0.0 | 0.00 Modify | 952.71 | 952.71 | 952.71 | 0.0 | 30.37 Other | | 0.1547 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48681e+06 ave 6.48681e+06 max 6.48681e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486814 Ave neighs/atom = 810.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.817356948026, Press = 12.4789943725837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -1572672.9 -68197.55 -1581153.3 -68565.295 355.66977 355.66977 47442.123 47442.123 20889.722 21166.51 66000 -1572623.7 -68195.42 -1581083.9 -68562.287 354.82049 354.82049 47448.497 47448.497 9441.811 9566.915 Loop time of 3174.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 881.699 hours/ns, 0.315 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2215.9 | 2215.9 | 2215.9 | 0.0 | 69.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44424 | 0.44424 | 0.44424 | 0.0 | 0.01 Output | 0.0047519 | 0.0047519 | 0.0047519 | 0.0 | 0.00 Modify | 957.59 | 957.59 | 957.59 | 0.0 | 30.17 Other | | 0.1925 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48804e+06 ave 6.48804e+06 max 6.48804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488039 Ave neighs/atom = 811.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.817255920361, Press = 17.6420190190083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -1572623.7 -68195.42 -1581083.9 -68562.287 354.82049 354.82049 47448.497 47448.497 9441.811 9566.915 67000 -1572529.8 -68191.347 -1581141.3 -68564.776 361.16648 361.16648 47434.86 47434.86 -5485.1245 -5557.8024 Loop time of 3189.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 885.838 hours/ns, 0.314 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2225.1 | 2225.1 | 2225.1 | 0.0 | 69.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4546 | 0.4546 | 0.4546 | 0.0 | 0.01 Output | 0.0018909 | 0.0018909 | 0.0018909 | 0.0 | 0.00 Modify | 963.16 | 963.16 | 963.16 | 0.0 | 30.20 Other | | 0.2881 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48715e+06 ave 6.48715e+06 max 6.48715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487151 Ave neighs/atom = 810.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.849580542058, Press = 19.8706136288116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -1572529.8 -68191.347 -1581141.3 -68564.776 361.16648 361.16648 47434.86 47434.86 -5485.1245 -5557.8023 68000 -1572656.5 -68196.842 -1580953.9 -68556.651 347.99351 347.99351 47454.548 47454.548 -13188.429 -13363.175 Loop time of 3142.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 872.965 hours/ns, 0.318 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2193.1 | 2193.1 | 2193.1 | 0.0 | 69.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44532 | 0.44532 | 0.44532 | 0.0 | 0.01 Output | 0.0048182 | 0.0048182 | 0.0048182 | 0.0 | 0.00 Modify | 948.97 | 948.97 | 948.97 | 0.0 | 30.20 Other | | 0.1612 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4888e+06 ave 6.4888e+06 max 6.4888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488803 Ave neighs/atom = 811.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.871816248073, Press = 28.2872360546043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -1572656.5 -68196.842 -1580953.9 -68556.651 347.99351 347.99351 47454.548 47454.548 -13188.429 -13363.175 69000 -1572659.7 -68196.981 -1581149.4 -68565.127 356.05738 356.05738 47438.981 47438.981 -3336.767 -3380.9791 Loop time of 3153.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 876.020 hours/ns, 0.317 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2197.2 | 2197.2 | 2197.2 | 0.0 | 69.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46498 | 0.46498 | 0.46498 | 0.0 | 0.01 Output | 0.004806 | 0.004806 | 0.004806 | 0.0 | 0.00 Modify | 955.85 | 955.85 | 955.85 | 0.0 | 30.31 Other | | 0.153 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48657e+06 ave 6.48657e+06 max 6.48657e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486567 Ave neighs/atom = 810.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.902001400548, Press = 28.014769552496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -1572659.7 -68196.981 -1581149.4 -68565.127 356.05738 356.05738 47438.981 47438.981 -3336.767 -3380.9791 70000 -1572763.2 -68201.468 -1581272.5 -68570.464 356.87907 356.87907 47446.172 47446.172 18327.703 18570.545 Loop time of 3134.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 870.636 hours/ns, 0.319 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2185.5 | 2185.5 | 2185.5 | 0.0 | 69.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49141 | 0.49141 | 0.49141 | 0.0 | 0.02 Output | 0.0052669 | 0.0052669 | 0.0052669 | 0.0 | 0.00 Modify | 948.21 | 948.21 | 948.21 | 0.0 | 30.25 Other | | 0.1261 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48881e+06 ave 6.48881e+06 max 6.48881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488807 Ave neighs/atom = 811.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.898744457735, Press = 41.7831358154507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -1572763.2 -68201.468 -1581272.5 -68570.464 356.87907 356.87907 47446.172 47446.172 18327.703 18570.545 71000 -1572803.4 -68203.21 -1581231.2 -68568.672 353.46111 353.46111 47452.474 47452.474 -3221.2323 -3263.9136 Loop time of 3196.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 887.964 hours/ns, 0.313 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2225.7 | 2225.7 | 2225.7 | 0.0 | 69.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47809 | 0.47809 | 0.47809 | 0.0 | 0.01 Output | 0.02085 | 0.02085 | 0.02085 | 0.0 | 0.00 Modify | 970.3 | 970.3 | 970.3 | 0.0 | 30.35 Other | | 0.1777 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48748e+06 ave 6.48748e+06 max 6.48748e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487484 Ave neighs/atom = 810.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.873616282021, Press = 32.6092712652895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -1572803.4 -68203.21 -1581231.2 -68568.672 353.46111 353.46111 47452.474 47452.474 -3221.2323 -3263.9136 72000 -1572576.8 -68193.384 -1581165.1 -68565.809 360.19506 360.19506 47448.136 47448.136 -5594.9084 -5669.0409 Loop time of 3235.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 898.750 hours/ns, 0.309 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2278.8 | 2278.8 | 2278.8 | 0.0 | 70.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47443 | 0.47443 | 0.47443 | 0.0 | 0.01 Output | 0.005863 | 0.005863 | 0.005863 | 0.0 | 0.00 Modify | 956 | 956 | 956 | 0.0 | 29.55 Other | | 0.2484 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48685e+06 ave 6.48685e+06 max 6.48685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486853 Ave neighs/atom = 810.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.87390711955, Press = 37.5686246160284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -1572576.8 -68193.384 -1581165.1 -68565.809 360.19506 360.19506 47448.136 47448.136 -5594.9084 -5669.0409 73000 -1572681.4 -68197.919 -1581066.6 -68561.535 351.67554 351.67554 47442.197 47442.197 22973.61 23278.01 Loop time of 2960.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 822.398 hours/ns, 0.338 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2079.5 | 2079.5 | 2079.5 | 0.0 | 70.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38857 | 0.38857 | 0.38857 | 0.0 | 0.01 Output | 0.009011 | 0.009011 | 0.009011 | 0.0 | 0.00 Modify | 880.5 | 880.5 | 880.5 | 0.0 | 29.74 Other | | 0.1907 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48712e+06 ave 6.48712e+06 max 6.48712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487116 Ave neighs/atom = 810.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.880478115649, Press = 31.4500869201576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -1572681.4 -68197.919 -1581066.6 -68561.535 351.67554 351.67554 47442.197 47442.197 22973.61 23278.01 74000 -1572739.5 -68200.441 -1581212.2 -68567.848 355.34308 355.34308 47438.854 47438.854 5220.4779 5289.6492 Loop time of 2984.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 829.158 hours/ns, 0.335 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2099.6 | 2099.6 | 2099.6 | 0.0 | 70.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47967 | 0.47967 | 0.47967 | 0.0 | 0.02 Output | 0.017168 | 0.017168 | 0.017168 | 0.0 | 0.00 Modify | 884.75 | 884.75 | 884.75 | 0.0 | 29.64 Other | | 0.1464 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48814e+06 ave 6.48814e+06 max 6.48814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488135 Ave neighs/atom = 811.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.870830101639, Press = 34.892687008968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -1572739.5 -68200.441 -1581212.2 -68567.848 355.34308 355.34308 47438.854 47438.854 5220.4779 5289.6492 75000 -1572741.6 -68200.529 -1581252.5 -68569.599 356.95108 356.95108 47445.948 47445.948 8045.0698 8151.667 Loop time of 3027.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 841.078 hours/ns, 0.330 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2131.2 | 2131.2 | 2131.2 | 0.0 | 70.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44691 | 0.44691 | 0.44691 | 0.0 | 0.01 Output | 0.023724 | 0.023724 | 0.023724 | 0.0 | 0.00 Modify | 896.05 | 896.05 | 896.05 | 0.0 | 29.59 Other | | 0.184 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4891e+06 ave 6.4891e+06 max 6.4891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489099 Ave neighs/atom = 811.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.862359020016, Press = 38.3009353334399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -1572741.6 -68200.529 -1581252.5 -68569.599 356.95108 356.95108 47445.948 47445.948 8045.0698 8151.667 76000 -1572761.1 -68201.375 -1581123.6 -68564.007 350.72385 350.72385 47452.637 47452.637 -21057.571 -21336.584 Loop time of 3312.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 920.273 hours/ns, 0.302 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2260.8 | 2260.8 | 2260.8 | 0.0 | 68.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5709 | 0.5709 | 0.5709 | 0.0 | 0.02 Output | 0.014721 | 0.014721 | 0.014721 | 0.0 | 0.00 Modify | 1051.4 | 1051.4 | 1051.4 | 0.0 | 31.74 Other | | 0.1387 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48784e+06 ave 6.48784e+06 max 6.48784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487842 Ave neighs/atom = 810.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.831350807455, Press = 37.7208579634099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -1572761.1 -68201.375 -1581123.6 -68564.007 350.72385 350.72385 47452.637 47452.637 -21057.571 -21336.584 77000 -1572785.4 -68202.431 -1581162.6 -68565.701 351.34063 351.34063 47444.599 47444.599 -50.372474 -51.03991 Loop time of 3110.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 864.144 hours/ns, 0.321 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2155.2 | 2155.2 | 2155.2 | 0.0 | 69.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45473 | 0.45473 | 0.45473 | 0.0 | 0.01 Output | 0.005271 | 0.005271 | 0.005271 | 0.0 | 0.00 Modify | 955.07 | 955.07 | 955.07 | 0.0 | 30.70 Other | | 0.1399 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48685e+06 ave 6.48685e+06 max 6.48685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486851 Ave neighs/atom = 810.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.812465530359, Press = 39.5576836234171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -1572785.4 -68202.431 -1581162.6 -68565.701 351.34063 351.34063 47444.599 47444.599 -50.372472 -51.039907 78000 -1572674.6 -68197.624 -1581239.1 -68569.017 359.19811 359.19811 47448.744 47448.744 1565.2728 1586.0127 Loop time of 2846.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 790.807 hours/ns, 0.351 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2007.9 | 2007.9 | 2007.9 | 0.0 | 70.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45989 | 0.45989 | 0.45989 | 0.0 | 0.02 Output | 0.0039768 | 0.0039768 | 0.0039768 | 0.0 | 0.00 Modify | 838.39 | 838.39 | 838.39 | 0.0 | 29.45 Other | | 0.1902 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48826e+06 ave 6.48826e+06 max 6.48826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488257 Ave neighs/atom = 811.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 353.817964189791, Press = 45.0672965989427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -1572674.6 -68197.624 -1581239.1 -68569.017 359.19811 359.19811 47448.744 47448.744 1565.2728 1586.0127 79000 -1572690 -68198.294 -1581101.5 -68563.051 352.7791 352.7791 47455.915 47455.915 -14160.768 -14348.398 Loop time of 2845.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 790.537 hours/ns, 0.351 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2001.8 | 2001.8 | 2001.8 | 0.0 | 70.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35997 | 0.35997 | 0.35997 | 0.0 | 0.01 Output | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.00 Modify | 843.62 | 843.62 | 843.62 | 0.0 | 29.64 Other | | 0.1547 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4873e+06 ave 6.4873e+06 max 6.4873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487299 Ave neighs/atom = 810.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.829433224409, Press = 40.5133570451374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -1572690 -68198.294 -1581101.5 -68563.051 352.7791 352.7791 47455.915 47455.915 -14160.768 -14348.398 80000 -1572831 -68204.408 -1581262.9 -68570.047 353.63336 353.63336 47450.751 47450.751 -13304.977 -13481.268 Loop time of 2838.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 788.376 hours/ns, 0.352 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2004.3 | 2004.3 | 2004.3 | 0.0 | 70.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38455 | 0.38455 | 0.38455 | 0.0 | 0.01 Output | 0.0058751 | 0.0058751 | 0.0058751 | 0.0 | 0.00 Modify | 833.3 | 833.3 | 833.3 | 0.0 | 29.36 Other | | 0.1316 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48701e+06 ave 6.48701e+06 max 6.48701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487014 Ave neighs/atom = 810.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.824559988392, Press = 45.7465791056021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -1572831 -68204.408 -1581262.9 -68570.047 353.63336 353.63336 47450.751 47450.751 -13304.977 -13481.268 81000 -1572618.7 -68195.199 -1581132.5 -68564.393 357.07056 357.07056 47454.928 47454.928 -16924.83 -17149.084 Loop time of 2841.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 789.315 hours/ns, 0.352 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2006.2 | 2006.2 | 2006.2 | 0.0 | 70.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40764 | 0.40764 | 0.40764 | 0.0 | 0.01 Output | 0.006808 | 0.006808 | 0.006808 | 0.0 | 0.00 Modify | 834.69 | 834.69 | 834.69 | 0.0 | 29.37 Other | | 0.2161 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48697e+06 ave 6.48697e+06 max 6.48697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486967 Ave neighs/atom = 810.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.803467087371, Press = 48.2985309328824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -1572618.7 -68195.199 -1581132.5 -68564.393 357.07056 357.07056 47454.928 47454.928 -16924.83 -17149.084 82000 -1572773 -68201.894 -1581164.1 -68565.763 351.92045 351.92045 47448.971 47448.971 -23564.58 -23876.81 Loop time of 2834.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 787.430 hours/ns, 0.353 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2008.1 | 2008.1 | 2008.1 | 0.0 | 70.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44206 | 0.44206 | 0.44206 | 0.0 | 0.02 Output | 0.013365 | 0.013365 | 0.013365 | 0.0 | 0.00 Modify | 826.03 | 826.03 | 826.03 | 0.0 | 29.14 Other | | 0.1904 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48669e+06 ave 6.48669e+06 max 6.48669e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486692 Ave neighs/atom = 810.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.794306944959, Press = 45.5623107624926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -1572773 -68201.894 -1581164.1 -68565.763 351.92045 351.92045 47448.971 47448.971 -23564.58 -23876.81 83000 -1572641 -68196.167 -1581133.1 -68564.421 356.16128 356.16128 47450.54 47450.54 6230.3523 6312.9045 Loop time of 2854.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 793.004 hours/ns, 0.350 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2009.2 | 2009.2 | 2009.2 | 0.0 | 70.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40061 | 0.40061 | 0.40061 | 0.0 | 0.01 Output | 0.00741 | 0.00741 | 0.00741 | 0.0 | 0.00 Modify | 845.13 | 845.13 | 845.13 | 0.0 | 29.60 Other | | 0.1273 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48752e+06 ave 6.48752e+06 max 6.48752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487518 Ave neighs/atom = 810.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.801969776502, Press = 51.3203875374411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -1572641 -68196.167 -1581133.1 -68564.421 356.16128 356.16128 47450.54 47450.54 6230.3523 6312.9045 84000 -1572686.5 -68198.141 -1581048.4 -68560.748 350.70028 350.70028 47446.79 47446.79 4793.7971 4857.3149 Loop time of 2842.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 789.466 hours/ns, 0.352 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2006.5 | 2006.5 | 2006.5 | 0.0 | 70.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4302 | 0.4302 | 0.4302 | 0.0 | 0.02 Output | 0.014385 | 0.014385 | 0.014385 | 0.0 | 0.00 Modify | 834.93 | 834.93 | 834.93 | 0.0 | 29.38 Other | | 0.1996 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48713e+06 ave 6.48713e+06 max 6.48713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487127 Ave neighs/atom = 810.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.802392433718, Press = 49.7094748696912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -1572686.5 -68198.141 -1581048.4 -68560.748 350.70028 350.70028 47446.79 47446.79 4793.7971 4857.3149 85000 -1572747.2 -68200.772 -1581114 -68563.594 350.90739 350.90739 47437.825 47437.825 12473.683 12638.959 Loop time of 2853.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 792.604 hours/ns, 0.350 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2013.5 | 2013.5 | 2013.5 | 0.0 | 70.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42202 | 0.42202 | 0.42202 | 0.0 | 0.01 Output | 0.014946 | 0.014946 | 0.014946 | 0.0 | 0.00 Modify | 839.17 | 839.17 | 839.17 | 0.0 | 29.41 Other | | 0.2304 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48764e+06 ave 6.48764e+06 max 6.48764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487636 Ave neighs/atom = 810.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.796254400419, Press = 49.09077175459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -1572747.2 -68200.772 -1581114 -68563.594 350.90739 350.90739 47437.825 47437.825 12473.683 12638.959 86000 -1572484.1 -68189.364 -1581033.2 -68560.087 358.54899 358.54899 47441.46 47441.46 -840.43514 -851.5709 Loop time of 2808.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 780.163 hours/ns, 0.356 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1978.8 | 1978.8 | 1978.8 | 0.0 | 70.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4151 | 0.4151 | 0.4151 | 0.0 | 0.01 Output | 0.0047629 | 0.0047629 | 0.0047629 | 0.0 | 0.00 Modify | 829.17 | 829.17 | 829.17 | 0.0 | 29.52 Other | | 0.149 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48936e+06 ave 6.48936e+06 max 6.48936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489360 Ave neighs/atom = 811.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.801411157088, Press = 45.8926889354409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -1572484.1 -68189.364 -1581033.2 -68560.087 358.54899 358.54899 47441.46 47441.46 -840.43514 -851.5709 87000 -1572703.1 -68198.859 -1581156.4 -68565.431 354.53511 354.53511 47435.638 47435.638 3827.7272 3878.4445 Loop time of 2790.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 775.270 hours/ns, 0.358 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1953.8 | 1953.8 | 1953.8 | 0.0 | 70.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33949 | 0.33949 | 0.33949 | 0.0 | 0.01 Output | 0.015426 | 0.015426 | 0.015426 | 0.0 | 0.00 Modify | 836.73 | 836.73 | 836.73 | 0.0 | 29.98 Other | | 0.09363 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48807e+06 ave 6.48807e+06 max 6.48807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488070 Ave neighs/atom = 811.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.806473620775, Press = 44.8240533286899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -1572703.1 -68198.859 -1581156.4 -68565.431 354.53511 354.53511 47435.638 47435.638 3827.7272 3878.4446 88000 -1572615.9 -68195.08 -1581032.3 -68560.048 352.98281 352.98281 47437.312 47437.312 12721.506 12890.066 Loop time of 2827.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 785.525 hours/ns, 0.354 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1977.5 | 1977.5 | 1977.5 | 0.0 | 69.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38549 | 0.38549 | 0.38549 | 0.0 | 0.01 Output | 0.0070908 | 0.0070908 | 0.0070908 | 0.0 | 0.00 Modify | 849.85 | 849.85 | 849.85 | 0.0 | 30.05 Other | | 0.1095 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48895e+06 ave 6.48895e+06 max 6.48895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488948 Ave neighs/atom = 811.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.823981039938, Press = 45.7949446836976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -1572615.9 -68195.08 -1581032.3 -68560.048 352.98281 352.98281 47437.312 47437.312 12721.506 12890.066 89000 -1572678.2 -68197.781 -1581231.2 -68568.675 358.71544 358.71544 47449.794 47449.794 -13900.639 -14084.822 Loop time of 2819.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 783.099 hours/ns, 0.355 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1979 | 1979 | 1979 | 0.0 | 70.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35807 | 0.35807 | 0.35807 | 0.0 | 0.01 Output | 0.0045218 | 0.0045218 | 0.0045218 | 0.0 | 0.00 Modify | 839.56 | 839.56 | 839.56 | 0.0 | 29.78 Other | | 0.2064 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48893e+06 ave 6.48893e+06 max 6.48893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488926 Ave neighs/atom = 811.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.835073619131, Press = 37.0642006926512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -1572678.2 -68197.781 -1581231.2 -68568.675 358.71544 358.71544 47449.794 47449.794 -13900.639 -14084.822 90000 -1572736.8 -68200.32 -1581094.7 -68562.755 350.53333 350.53333 47446.509 47446.509 -9245.1064 -9367.604 Loop time of 2819.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 783.147 hours/ns, 0.355 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1972.3 | 1972.3 | 1972.3 | 0.0 | 69.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35091 | 0.35091 | 0.35091 | 0.0 | 0.01 Output | 0.018791 | 0.018791 | 0.018791 | 0.0 | 0.00 Modify | 846.48 | 846.48 | 846.48 | 0.0 | 30.02 Other | | 0.1879 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48694e+06 ave 6.48694e+06 max 6.48694e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486942 Ave neighs/atom = 810.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 353.847804857177, Press = 35.8756386726927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -1572736.8 -68200.32 -1581094.7 -68562.755 350.53333 350.53333 47446.509 47446.509 -9245.1064 -9367.604 91000 -1572540.9 -68191.829 -1581023.7 -68559.677 355.76947 355.76947 47454.206 47454.206 -35206.785 -35673.275 Loop time of 2824.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 784.520 hours/ns, 0.354 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1977.9 | 1977.9 | 1977.9 | 0.0 | 70.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34676 | 0.34676 | 0.34676 | 0.0 | 0.01 Output | 0.0059249 | 0.0059249 | 0.0059249 | 0.0 | 0.00 Modify | 845.89 | 845.89 | 845.89 | 0.0 | 29.95 Other | | 0.1284 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48793e+06 ave 6.48793e+06 max 6.48793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487931 Ave neighs/atom = 810.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.854665194085, Press = 31.1911938728499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -1572540.9 -68191.829 -1581023.7 -68559.677 355.76947 355.76947 47454.206 47454.206 -35206.785 -35673.275 92000 -1572695.1 -68198.513 -1581169.4 -68565.993 355.41382 355.41382 47450.833 47450.833 -27501.655 -27866.052 Loop time of 2853.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 792.696 hours/ns, 0.350 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1990.2 | 1990.2 | 1990.2 | 0.0 | 69.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34639 | 0.34639 | 0.34639 | 0.0 | 0.01 Output | 0.0067842 | 0.0067842 | 0.0067842 | 0.0 | 0.00 Modify | 862.99 | 862.99 | 862.99 | 0.0 | 30.24 Other | | 0.1478 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48698e+06 ave 6.48698e+06 max 6.48698e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486977 Ave neighs/atom = 810.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.854745162665, Press = 36.9383261917655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -1572695.1 -68198.513 -1581169.4 -68565.993 355.41382 355.41382 47450.833 47450.833 -27501.655 -27866.052 93000 -1572762.6 -68201.443 -1581125.4 -68564.085 350.73399 350.73399 47443.252 47443.252 4906.5898 4971.6021 Loop time of 2864.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 795.643 hours/ns, 0.349 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2004.4 | 2004.4 | 2004.4 | 0.0 | 69.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43233 | 0.43233 | 0.43233 | 0.0 | 0.02 Output | 0.0075998 | 0.0075998 | 0.0075998 | 0.0 | 0.00 Modify | 859.38 | 859.38 | 859.38 | 0.0 | 30.00 Other | | 0.1168 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48682e+06 ave 6.48682e+06 max 6.48682e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486825 Ave neighs/atom = 810.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.842421722851, Press = 41.7994856283816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -1572762.6 -68201.443 -1581125.4 -68564.085 350.73399 350.73399 47443.252 47443.252 4906.5898 4971.6021 94000 -1572570.2 -68193.096 -1580988.7 -68558.156 353.07257 353.07257 47447.58 47447.58 17332.966 17562.627 Loop time of 2836.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 787.928 hours/ns, 0.353 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1983.6 | 1983.6 | 1983.6 | 0.0 | 69.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35159 | 0.35159 | 0.35159 | 0.0 | 0.01 Output | 0.003829 | 0.003829 | 0.003829 | 0.0 | 0.00 Modify | 852.5 | 852.5 | 852.5 | 0.0 | 30.05 Other | | 0.1362 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48795e+06 ave 6.48795e+06 max 6.48795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487949 Ave neighs/atom = 810.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.85233496935, Press = 41.0729414466516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -1572570.2 -68193.096 -1580988.7 -68558.156 353.07257 353.07257 47447.58 47447.58 17332.966 17562.627 95000 -1572730.6 -68200.051 -1581121.7 -68563.927 351.92686 351.92686 47457.836 47457.836 -18696.052 -18943.775 Loop time of 2842.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 789.611 hours/ns, 0.352 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1988.8 | 1988.8 | 1988.8 | 0.0 | 69.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39047 | 0.39047 | 0.39047 | 0.0 | 0.01 Output | 0.002624 | 0.002624 | 0.002624 | 0.0 | 0.00 Modify | 853.26 | 853.26 | 853.26 | 0.0 | 30.02 Other | | 0.1552 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48756e+06 ave 6.48756e+06 max 6.48756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487556 Ave neighs/atom = 810.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.867641600032, Press = 32.2867913339832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -1572730.6 -68200.051 -1581121.7 -68563.927 351.92686 351.92686 47457.836 47457.836 -18696.052 -18943.775 96000 -1572574.7 -68193.292 -1581100.8 -68563.02 357.58753 357.58753 47448.255 47448.255 2828.3784 2865.8544 Loop time of 2848.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 791.120 hours/ns, 0.351 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1992.3 | 1992.3 | 1992.3 | 0.0 | 69.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3817 | 0.3817 | 0.3817 | 0.0 | 0.01 Output | 0.007443 | 0.007443 | 0.007443 | 0.0 | 0.00 Modify | 855.27 | 855.27 | 855.27 | 0.0 | 30.03 Other | | 0.1085 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48642e+06 ave 6.48642e+06 max 6.48642e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486421 Ave neighs/atom = 810.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.881544642885, Press = 22.2019339729216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -1572574.7 -68193.292 -1581100.8 -68563.02 357.58753 357.58753 47448.255 47448.255 2828.3784 2865.8544 97000 -1572747 -68200.764 -1581081.4 -68562.179 349.5478 349.5478 47435.237 47435.237 23978.864 24296.584 Loop time of 2779.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 772.031 hours/ns, 0.360 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1896.3 | 1896.3 | 1896.3 | 0.0 | 68.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32913 | 0.32913 | 0.32913 | 0.0 | 0.01 Output | 0.003078 | 0.003078 | 0.003078 | 0.0 | 0.00 Modify | 882.56 | 882.56 | 882.56 | 0.0 | 31.75 Other | | 0.1387 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48736e+06 ave 6.48736e+06 max 6.48736e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487359 Ave neighs/atom = 810.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.880374197747, Press = 28.4902219071156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -1572747 -68200.764 -1581081.4 -68562.179 349.5478 349.5478 47435.237 47435.237 23978.864 24296.584 98000 -1572645.8 -68196.377 -1581192.8 -68567.01 358.46266 358.46266 47446.581 47446.581 -3993.6846 -4046.601 Loop time of 2770.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 769.613 hours/ns, 0.361 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1871 | 1871 | 1871 | 0.0 | 67.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40984 | 0.40984 | 0.40984 | 0.0 | 0.01 Output | 0.0072558 | 0.0072558 | 0.0072558 | 0.0 | 0.00 Modify | 899.01 | 899.01 | 899.01 | 0.0 | 32.45 Other | | 0.1375 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48923e+06 ave 6.48923e+06 max 6.48923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489232 Ave neighs/atom = 811.154 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 353.885623411805, Press = 22.2242830789695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -1572645.8 -68196.377 -1581192.8 -68567.01 358.46266 358.46266 47446.581 47446.581 -3993.6846 -4046.6009 99000 -1572725.5 -68199.831 -1581101.4 -68563.044 351.2866 351.2866 47441.987 47441.987 25482.118 25819.756 Loop time of 2794.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 776.318 hours/ns, 0.358 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1894.3 | 1894.3 | 1894.3 | 0.0 | 67.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46141 | 0.46141 | 0.46141 | 0.0 | 0.02 Output | 0.007128 | 0.007128 | 0.007128 | 0.0 | 0.00 Modify | 899.88 | 899.88 | 899.88 | 0.0 | 32.20 Other | | 0.1056 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4879e+06 ave 6.4879e+06 max 6.4879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487905 Ave neighs/atom = 810.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.874736577941, Press = 15.5783557251359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -1572725.5 -68199.831 -1581101.4 -68563.044 351.2866 351.2866 47441.987 47441.987 25482.118 25819.756 100000 -1572553 -68192.354 -1581090.1 -68562.553 358.04349 358.04349 47445.056 47445.056 -10337.673 -10474.647 Loop time of 2779.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 771.976 hours/ns, 0.360 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1878.3 | 1878.3 | 1878.3 | 0.0 | 67.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39241 | 0.39241 | 0.39241 | 0.0 | 0.01 Output | 0.0082238 | 0.0082238 | 0.0082238 | 0.0 | 0.00 Modify | 900.3 | 900.3 | 900.3 | 0.0 | 32.40 Other | | 0.1456 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48786e+06 ave 6.48786e+06 max 6.48786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487858 Ave neighs/atom = 810.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.877865251496, Press = 15.4189109153779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -1572553 -68192.354 -1581090.1 -68562.553 358.04349 358.04349 47445.056 47445.056 -10337.673 -10474.647 101000 -1572659.2 -68196.957 -1581124 -68564.025 355.01433 355.01433 47445.191 47445.191 7473.7842 7572.8118 Loop time of 2807.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 779.965 hours/ns, 0.356 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1893.9 | 1893.9 | 1893.9 | 0.0 | 67.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34655 | 0.34655 | 0.34655 | 0.0 | 0.01 Output | 0.006525 | 0.006525 | 0.006525 | 0.0 | 0.00 Modify | 913.48 | 913.48 | 913.48 | 0.0 | 32.53 Other | | 0.1415 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48794e+06 ave 6.48794e+06 max 6.48794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487938 Ave neighs/atom = 810.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.884557281505, Press = 14.864138351443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -1572659.2 -68196.957 -1581124 -68564.025 355.01433 355.01433 47445.191 47445.191 7473.7842 7572.8118 102000 -1572657.9 -68196.899 -1581124 -68564.025 355.07032 355.07032 47450.039 47450.039 1445.7322 1464.8882 Loop time of 2815.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 782.191 hours/ns, 0.355 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1905.5 | 1905.5 | 1905.5 | 0.0 | 67.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4268 | 0.4268 | 0.4268 | 0.0 | 0.02 Output | 0.011593 | 0.011593 | 0.011593 | 0.0 | 0.00 Modify | 909.83 | 909.83 | 909.83 | 0.0 | 32.31 Other | | 0.08226 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48774e+06 ave 6.48774e+06 max 6.48774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487742 Ave neighs/atom = 810.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.883345784821, Press = 9.73749836201139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -1572657.9 -68196.899 -1581124 -68564.025 355.07032 355.07032 47450.039 47450.039 1445.7322 1464.8882 103000 -1572765.7 -68201.574 -1581269.5 -68570.333 356.65014 356.65014 47441.348 47441.348 -2436.0639 -2468.3417 Loop time of 2823.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 784.342 hours/ns, 0.354 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1910.3 | 1910.3 | 1910.3 | 0.0 | 67.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40707 | 0.40707 | 0.40707 | 0.0 | 0.01 Output | 0.0059791 | 0.0059791 | 0.0059791 | 0.0 | 0.00 Modify | 912.77 | 912.77 | 912.77 | 0.0 | 32.33 Other | | 0.141 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48666e+06 ave 6.48666e+06 max 6.48666e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486656 Ave neighs/atom = 810.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.88537694316, Press = 8.94909820279685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -1572765.7 -68201.574 -1581269.5 -68570.333 356.65014 356.65014 47441.348 47441.348 -2436.0639 -2468.3417 104000 -1572666.8 -68197.288 -1581103.5 -68563.135 353.83329 353.83329 47438.872 47438.872 -14852.336 -15049.13 Loop time of 2855.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 793.195 hours/ns, 0.350 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1935.1 | 1935.1 | 1935.1 | 0.0 | 67.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40583 | 0.40583 | 0.40583 | 0.0 | 0.01 Output | 0.002634 | 0.002634 | 0.002634 | 0.0 | 0.00 Modify | 919.82 | 919.82 | 919.82 | 0.0 | 32.21 Other | | 0.1834 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48839e+06 ave 6.48839e+06 max 6.48839e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488391 Ave neighs/atom = 811.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.88127454504, Press = 8.71556514138298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -1572666.8 -68197.288 -1581103.5 -68563.135 353.83329 353.83329 47438.872 47438.872 -14852.336 -15049.13 105000 -1572630.1 -68195.695 -1581051.6 -68560.887 353.20021 353.20021 47453.138 47453.138 -21778.138 -22066.698 Loop time of 2835.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 787.557 hours/ns, 0.353 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1923.9 | 1923.9 | 1923.9 | 0.0 | 67.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34596 | 0.34596 | 0.34596 | 0.0 | 0.01 Output | 0.036938 | 0.036938 | 0.036938 | 0.0 | 0.00 Modify | 910.83 | 910.83 | 910.83 | 0.0 | 32.13 Other | | 0.09824 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48838e+06 ave 6.48838e+06 max 6.48838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488377 Ave neighs/atom = 811.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.886033198434, Press = 10.2850849570897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -1572630.1 -68195.695 -1581051.6 -68560.887 353.20021 353.20021 47453.138 47453.138 -21778.138 -22066.698 106000 -1572780.4 -68202.214 -1581134.2 -68564.467 350.35759 350.35759 47450.635 47450.635 11624.455 11778.479 Loop time of 2845.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 790.413 hours/ns, 0.351 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1920.4 | 1920.4 | 1920.4 | 0.0 | 67.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36505 | 0.36505 | 0.36505 | 0.0 | 0.01 Output | 0.0047541 | 0.0047541 | 0.0047541 | 0.0 | 0.00 Modify | 924.64 | 924.64 | 924.64 | 0.0 | 32.50 Other | | 0.1228 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48678e+06 ave 6.48678e+06 max 6.48678e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486779 Ave neighs/atom = 810.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.88701698227, Press = 12.6841732591623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -1572780.4 -68202.214 -1581134.2 -68564.467 350.35759 350.35759 47450.635 47450.635 11624.455 11778.479 107000 -1572793.3 -68202.772 -1581183.8 -68566.619 351.8987 351.8987 47446.524 47446.524 -12634.827 -12802.239 Loop time of 2622.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 728.553 hours/ns, 0.381 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1759.8 | 1759.8 | 1759.8 | 0.0 | 67.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43177 | 0.43177 | 0.43177 | 0.0 | 0.02 Output | 0.004185 | 0.004185 | 0.004185 | 0.0 | 0.00 Modify | 862.33 | 862.33 | 862.33 | 0.0 | 32.88 Other | | 0.1879 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48664e+06 ave 6.48664e+06 max 6.48664e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486641 Ave neighs/atom = 810.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.873875589512, Press = 1.32158076275845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -1572793.3 -68202.772 -1581183.8 -68566.619 351.8987 351.8987 47446.524 47446.524 -12634.827 -12802.239 108000 -1572553.7 -68192.383 -1581040.5 -68560.406 355.93814 355.93814 47452.272 47452.272 -15280.093 -15482.554 Loop time of 2376.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.220 hours/ns, 0.421 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1574.4 | 1574.4 | 1574.4 | 0.0 | 66.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31779 | 0.31779 | 0.31779 | 0.0 | 0.01 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 802.03 | 802.03 | 802.03 | 0.0 | 33.74 Other | | 0.0647 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48753e+06 ave 6.48753e+06 max 6.48753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487526 Ave neighs/atom = 810.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.872549371404, Press = 1.62880486301241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -1572553.7 -68192.383 -1581040.5 -68560.406 355.93814 355.93814 47452.272 47452.272 -15280.093 -15482.554 109000 -1572789.1 -68202.592 -1581177.8 -68566.357 351.82073 351.82073 47446.565 47446.565 495.09004 501.64998 Loop time of 2362.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.297 hours/ns, 0.423 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1570.3 | 1570.3 | 1570.3 | 0.0 | 66.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30221 | 0.30221 | 0.30221 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 792.03 | 792.03 | 792.03 | 0.0 | 33.52 Other | | 0.07781 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48745e+06 ave 6.48745e+06 max 6.48745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487446 Ave neighs/atom = 810.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.881449031314, Press = 6.93434696680402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -1572789.1 -68202.592 -1581177.8 -68566.357 351.82073 351.82073 47446.565 47446.565 495.09004 501.64998 110000 -1572767.8 -68201.666 -1581262.2 -68570.018 356.25598 356.25598 47452.093 47452.093 5934.0356 6012.6615 Loop time of 2404.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 667.930 hours/ns, 0.416 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1592.4 | 1592.4 | 1592.4 | 0.0 | 66.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33828 | 0.33828 | 0.33828 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 811.71 | 811.71 | 811.71 | 0.0 | 33.76 Other | | 0.07798 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48778e+06 ave 6.48778e+06 max 6.48778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487781 Ave neighs/atom = 810.973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.88010919243, Press = 4.20941120636067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -1572767.8 -68201.666 -1581262.2 -68570.018 356.25598 356.25598 47452.093 47452.093 5934.0356 6012.6616 111000 -1572527.1 -68191.228 -1581027.6 -68559.846 356.5139 356.5139 47440.332 47440.332 8577.0079 8690.6533 Loop time of 2373.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.176 hours/ns, 0.421 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1574.4 | 1574.4 | 1574.4 | 0.0 | 66.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30641 | 0.30641 | 0.30641 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 798.26 | 798.26 | 798.26 | 0.0 | 33.64 Other | | 0.06494 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48686e+06 ave 6.48686e+06 max 6.48686e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486864 Ave neighs/atom = 810.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.877757015148, Press = 12.5900634355164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -1572527.1 -68191.228 -1581027.6 -68559.846 356.5139 356.5139 47440.332 47440.332 8577.0079 8690.6533 112000 -1572732.5 -68200.134 -1581237 -68568.927 356.6829 356.6829 47444.263 47444.263 -5305.361 -5375.657 Loop time of 2360.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.756 hours/ns, 0.424 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1561.1 | 1561.1 | 1561.1 | 0.0 | 66.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31087 | 0.31087 | 0.31087 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 799.27 | 799.27 | 799.27 | 0.0 | 33.86 Other | | 0.06465 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48845e+06 ave 6.48845e+06 max 6.48845e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488454 Ave neighs/atom = 811.057 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.890778216961, Press = 14.8211781894191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -1572732.5 -68200.134 -1581237 -68568.927 356.6829 356.6829 47444.263 47444.263 -5305.361 -5375.657 113000 -1572556 -68192.481 -1581253.5 -68569.639 364.77339 364.77339 47441.44 47441.44 -24185.827 -24506.289 Loop time of 2377.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.552 hours/ns, 0.421 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1577.1 | 1577.1 | 1577.1 | 0.0 | 66.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30848 | 0.30848 | 0.30848 | 0.0 | 0.01 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 800.52 | 800.52 | 800.52 | 0.0 | 33.66 Other | | 0.07713 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48795e+06 ave 6.48795e+06 max 6.48795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487948 Ave neighs/atom = 810.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.894889956345, Press = 15.0471653109155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -1572556 -68192.481 -1581253.5 -68569.639 364.77339 364.77339 47441.44 47441.44 -24185.827 -24506.289 114000 -1572667.1 -68197.297 -1581140.3 -68564.733 355.36969 355.36969 47443.92 47443.92 13210.865 13385.909 Loop time of 2415.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 670.900 hours/ns, 0.414 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1601.9 | 1601.9 | 1601.9 | 0.0 | 66.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36664 | 0.36664 | 0.36664 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 812.9 | 812.9 | 812.9 | 0.0 | 33.66 Other | | 0.06506 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4884e+06 ave 6.4884e+06 max 6.4884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488398 Ave neighs/atom = 811.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.891273972974, Press = 17.4476866486034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -1572667.1 -68197.297 -1581140.3 -68564.733 355.36969 355.36969 47443.92 47443.92 13210.865 13385.909 115000 -1572762.9 -68201.456 -1581060.7 -68561.28 348.00886 348.00886 47458.98 47458.98 -16001.662 -16213.684 Loop time of 2430.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 675.103 hours/ns, 0.411 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1615.8 | 1615.8 | 1615.8 | 0.0 | 66.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32467 | 0.32467 | 0.32467 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 814.15 | 814.15 | 814.15 | 0.0 | 33.50 Other | | 0.09139 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48866e+06 ave 6.48866e+06 max 6.48866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488663 Ave neighs/atom = 811.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.875541939823, Press = 18.9638984938545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -1572762.9 -68201.456 -1581060.7 -68561.28 348.00886 348.00886 47458.98 47458.98 -16001.662 -16213.684 116000 -1572740.8 -68200.497 -1581114.8 -68563.626 351.20436 351.20436 47447.519 47447.519 -160.38757 -162.5127 Loop time of 2404.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 668.048 hours/ns, 0.416 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1596.6 | 1596.6 | 1596.6 | 0.0 | 66.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28771 | 0.28771 | 0.28771 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 808.05 | 808.05 | 808.05 | 0.0 | 33.60 Other | | 0.06721 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48607e+06 ave 6.48607e+06 max 6.48607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486066 Ave neighs/atom = 810.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.863942328832, Press = 18.276501012722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -1572740.8 -68200.497 -1581114.8 -68563.626 351.20436 351.20436 47447.519 47447.519 -160.38757 -162.5127 117000 -1572653.3 -68196.701 -1581073.7 -68561.846 353.15533 353.15533 47444.179 47444.179 1673.2034 1695.3734 Loop time of 2425.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 673.808 hours/ns, 0.412 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1608.6 | 1608.6 | 1608.6 | 0.0 | 66.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32841 | 0.32841 | 0.32841 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 816.7 | 816.7 | 816.7 | 0.0 | 33.67 Other | | 0.1168 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48765e+06 ave 6.48765e+06 max 6.48765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487649 Ave neighs/atom = 810.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.870966252052, Press = 11.2894695464304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -1572653.3 -68196.701 -1581073.7 -68561.846 353.15533 353.15533 47444.179 47444.179 1673.2034 1695.3734 118000 -1572715.2 -68199.384 -1581135 -68564.502 353.12864 353.12864 47456.518 47456.518 -9590.3869 -9717.4595 Loop time of 2463.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 684.314 hours/ns, 0.406 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1631.8 | 1631.8 | 1631.8 | 0.0 | 66.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32698 | 0.32698 | 0.32698 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 831.27 | 831.27 | 831.27 | 0.0 | 33.74 Other | | 0.08961 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48867e+06 ave 6.48867e+06 max 6.48867e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488666 Ave neighs/atom = 811.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.873386298084, Press = 5.67767936897013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -1572715.2 -68199.384 -1581135 -68564.502 353.12864 353.12864 47456.518 47456.518 -9590.3869 -9717.4595 119000 -1572685.6 -68198.102 -1581016.5 -68559.362 349.39794 349.39794 47446.466 47446.466 -4141.182 -4196.0527 Loop time of 2451.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 680.908 hours/ns, 0.408 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1624 | 1624 | 1624 | 0.0 | 66.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36571 | 0.36571 | 0.36571 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 826.81 | 826.81 | 826.81 | 0.0 | 33.73 Other | | 0.09156 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48607e+06 ave 6.48607e+06 max 6.48607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486069 Ave neighs/atom = 810.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.865749248303, Press = -11.5796145435991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -1572685.6 -68198.102 -1581016.5 -68559.362 349.39794 349.39794 47446.466 47446.466 -4141.182 -4196.0527 120000 -1572647.4 -68196.445 -1581044.2 -68560.567 352.16459 352.16459 47453.998 47453.998 -11224.201 -11372.921 Loop time of 2453.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 681.484 hours/ns, 0.408 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1624.9 | 1624.9 | 1624.9 | 0.0 | 66.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35526 | 0.35526 | 0.35526 | 0.0 | 0.01 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 827.99 | 827.99 | 827.99 | 0.0 | 33.75 Other | | 0.06999 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4883e+06 ave 6.4883e+06 max 6.4883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488304 Ave neighs/atom = 811.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.871156551452, Press = -9.38311715829329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -1572647.4 -68196.445 -1581044.2 -68560.567 352.16459 352.16459 47453.998 47453.998 -11224.201 -11372.921 121000 -1572776.7 -68202.05 -1581109.8 -68563.412 349.4955 349.4955 47441.823 47441.823 30257.245 30658.154 Loop time of 2430.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 675.067 hours/ns, 0.411 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1608.9 | 1608.9 | 1608.9 | 0.0 | 66.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29116 | 0.29116 | 0.29116 | 0.0 | 0.01 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 820.99 | 820.99 | 820.99 | 0.0 | 33.78 Other | | 0.0654 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48624e+06 ave 6.48624e+06 max 6.48624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486237 Ave neighs/atom = 810.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.86371711926, Press = -14.0054898488456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -1572776.7 -68202.05 -1581109.8 -68563.412 349.4955 349.4955 47441.823 47441.823 30257.245 30658.154 122000 -1572619.7 -68195.245 -1581134.2 -68564.467 357.0982 357.0982 47453.818 47453.818 -19169.453 -19423.448 Loop time of 2458.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 683.017 hours/ns, 0.407 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1630.9 | 1630.9 | 1630.9 | 0.0 | 66.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32616 | 0.32616 | 0.32616 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 827.49 | 827.49 | 827.49 | 0.0 | 33.65 Other | | 0.1159 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48837e+06 ave 6.48837e+06 max 6.48837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488369 Ave neighs/atom = 811.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.859862526094, Press = -15.3335077227161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -1572619.7 -68195.245 -1581134.2 -68564.467 357.0982 357.0982 47453.818 47453.818 -19169.453 -19423.448 123000 -1572645.6 -68196.366 -1581103.3 -68563.127 354.71833 354.71833 47439.472 47439.472 19763.616 20025.484 Loop time of 2491.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 692.130 hours/ns, 0.401 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1650.3 | 1650.3 | 1650.3 | 0.0 | 66.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30491 | 0.30491 | 0.30491 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 841.01 | 841.01 | 841.01 | 0.0 | 33.75 Other | | 0.09164 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48661e+06 ave 6.48661e+06 max 6.48661e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486612 Ave neighs/atom = 810.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.872885981688, Press = -9.96942859153499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -1572645.6 -68196.366 -1581103.3 -68563.127 354.71833 354.71833 47439.472 47439.472 19763.616 20025.484 124000 -1572576.2 -68193.359 -1580955.9 -68556.735 351.44388 351.44388 47448.217 47448.217 -3092.8054 -3133.785 Loop time of 2471.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 686.492 hours/ns, 0.405 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1635.7 | 1635.7 | 1635.7 | 0.0 | 66.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28756 | 0.28756 | 0.28756 | 0.0 | 0.01 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 835.26 | 835.26 | 835.26 | 0.0 | 33.80 Other | | 0.106 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48778e+06 ave 6.48778e+06 max 6.48778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487776 Ave neighs/atom = 810.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.876522820522, Press = -7.37304007889076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -1572576.2 -68193.359 -1580955.9 -68556.735 351.44388 351.44388 47448.217 47448.217 -3092.8054 -3133.785 125000 -1572551.1 -68192.27 -1581123.8 -68564.019 359.54159 359.54159 47446.963 47446.963 -9820.2664 -9950.3849 Loop time of 2456.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 682.436 hours/ns, 0.407 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1621.8 | 1621.8 | 1621.8 | 0.0 | 66.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33249 | 0.33249 | 0.33249 | 0.0 | 0.01 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 834.59 | 834.59 | 834.59 | 0.0 | 33.97 Other | | 0.0789 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48772e+06 ave 6.48772e+06 max 6.48772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487725 Ave neighs/atom = 810.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.892066055307, Press = -15.4269554113089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -1572551.1 -68192.27 -1581123.8 -68564.019 359.54159 359.54159 47446.963 47446.963 -9820.2664 -9950.3849 126000 -1572713.3 -68199.305 -1581149.9 -68565.147 353.82861 353.82861 47442.009 47442.009 31736.243 32156.749 Loop time of 2466.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 685.066 hours/ns, 0.405 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1628.7 | 1628.7 | 1628.7 | 0.0 | 66.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31573 | 0.31573 | 0.31573 | 0.0 | 0.01 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 837.11 | 837.11 | 837.11 | 0.0 | 33.94 Other | | 0.08278 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48768e+06 ave 6.48768e+06 max 6.48768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487679 Ave neighs/atom = 810.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.886765675814, Press = -21.0216576102293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -1572713.3 -68199.305 -1581149.9 -68565.147 353.82861 353.82861 47442.009 47442.009 31736.243 32156.749 127000 -1572770.2 -68201.77 -1581167 -68565.89 352.16298 352.16298 47439.321 47439.321 -3451.7153 -3497.4505 Loop time of 2510.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 697.413 hours/ns, 0.398 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1657.8 | 1657.8 | 1657.8 | 0.0 | 66.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35026 | 0.35026 | 0.35026 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 852.45 | 852.45 | 852.45 | 0.0 | 33.95 Other | | 0.06593 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48826e+06 ave 6.48826e+06 max 6.48826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488256 Ave neighs/atom = 811.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 353.87530780044, Press = -14.9293855323236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -1572770.2 -68201.77 -1581167 -68565.89 352.16298 352.16298 47439.321 47439.321 -3451.7153 -3497.4505 128000 -1572774.4 -68201.953 -1581248.6 -68569.43 355.41073 355.41073 47429.205 47429.205 26826.159 27181.606 Loop time of 2453.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 681.553 hours/ns, 0.408 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1621.3 | 1621.3 | 1621.3 | 0.0 | 66.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32411 | 0.32411 | 0.32411 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 831.9 | 831.9 | 831.9 | 0.0 | 33.91 Other | | 0.06566 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48892e+06 ave 6.48892e+06 max 6.48892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488925 Ave neighs/atom = 811.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.866256621029, Press = -6.13732260804362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -1572774.4 -68201.953 -1581248.6 -68569.43 355.41073 355.41073 47429.205 47429.205 26826.159 27181.606 129000 -1572818.9 -68203.881 -1581280.9 -68570.829 354.89847 354.89847 47438.918 47438.918 -11090.156 -11237.1 Loop time of 2506.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 696.210 hours/ns, 0.399 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1660.7 | 1660.7 | 1660.7 | 0.0 | 66.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33235 | 0.33235 | 0.33235 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 845.22 | 845.22 | 845.22 | 0.0 | 33.72 Other | | 0.1188 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48972e+06 ave 6.48972e+06 max 6.48972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489721 Ave neighs/atom = 811.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.847240590508, Press = 1.30510891322962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -1572818.9 -68203.881 -1581280.9 -68570.829 354.89847 354.89847 47438.918 47438.918 -11090.156 -11237.1 130000 -1572749 -68200.85 -1581177.5 -68566.345 353.49319 353.49319 47437.362 47437.362 -475.87131 -482.1766 Loop time of 2509.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 697.039 hours/ns, 0.399 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1662.6 | 1662.6 | 1662.6 | 0.0 | 66.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33474 | 0.33474 | 0.33474 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 846.35 | 846.35 | 846.35 | 0.0 | 33.73 Other | | 0.08568 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4886e+06 ave 6.4886e+06 max 6.4886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488600 Ave neighs/atom = 811.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.84209411199, Press = 3.66123715645539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -1572749 -68200.85 -1581177.5 -68566.345 353.49319 353.49319 47437.362 47437.362 -475.87131 -482.1766 131000 -1572651.8 -68196.635 -1581075.9 -68561.938 353.30823 353.30823 47451.752 47451.752 -1197.608 -1213.4763 Loop time of 2504.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 695.557 hours/ns, 0.399 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1654.2 | 1654.2 | 1654.2 | 0.0 | 66.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26644 | 0.26644 | 0.26644 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 849.51 | 849.51 | 849.51 | 0.0 | 33.93 Other | | 0.06609 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48923e+06 ave 6.48923e+06 max 6.48923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489226 Ave neighs/atom = 811.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.837452451772, Press = 10.3571373887923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -1572651.8 -68196.635 -1581075.9 -68561.938 353.30823 353.30823 47451.752 47451.752 -1197.608 -1213.4763 132000 -1572831.9 -68204.444 -1581214.3 -68567.942 351.5615 351.5615 47442.848 47442.848 -17233.75 -17462.097 Loop time of 2521.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 700.485 hours/ns, 0.397 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1663 | 1663 | 1663 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29345 | 0.29345 | 0.29345 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 858.36 | 858.36 | 858.36 | 0.0 | 34.04 Other | | 0.1172 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48701e+06 ave 6.48701e+06 max 6.48701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487010 Ave neighs/atom = 810.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.824972190011, Press = 10.3870299852821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -1572831.9 -68204.444 -1581214.3 -68567.942 351.5615 351.5615 47442.848 47442.848 -17233.75 -17462.097 133000 -1572669.3 -68197.396 -1581096 -68562.812 353.41617 353.41617 47452.92 47452.92 -3226.284 -3269.0322 Loop time of 2537.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 704.973 hours/ns, 0.394 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1674 | 1674 | 1674 | 0.0 | 65.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27778 | 0.27778 | 0.27778 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 863.55 | 863.55 | 863.55 | 0.0 | 34.03 Other | | 0.06612 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48746e+06 ave 6.48746e+06 max 6.48746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487463 Ave neighs/atom = 810.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.822897025828, Press = 13.832341229108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -1572669.3 -68197.396 -1581096 -68562.812 353.41617 353.41617 47452.92 47452.92 -3226.284 -3269.0322 134000 -1572532.4 -68191.46 -1581018.4 -68559.445 355.90167 355.90167 47447.081 47447.081 17059.082 17285.115 Loop time of 2563.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 712.069 hours/ns, 0.390 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1691.7 | 1691.7 | 1691.7 | 0.0 | 65.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29079 | 0.29079 | 0.29079 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 871.42 | 871.42 | 871.42 | 0.0 | 33.99 Other | | 0.06666 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48672e+06 ave 6.48672e+06 max 6.48672e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486723 Ave neighs/atom = 810.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.822304570459, Press = 22.5754500757268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -1572532.4 -68191.46 -1581018.4 -68559.445 355.90167 355.90167 47447.081 47447.081 17059.082 17285.115 135000 -1572672.9 -68197.55 -1581203.7 -68567.48 357.78253 357.78253 47450.597 47450.597 -23780.85 -24095.946 Loop time of 2560.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 711.325 hours/ns, 0.391 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1692.8 | 1692.8 | 1692.8 | 0.0 | 66.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29424 | 0.29424 | 0.29424 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 867.64 | 867.64 | 867.64 | 0.0 | 33.88 Other | | 0.06775 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48733e+06 ave 6.48733e+06 max 6.48733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487329 Ave neighs/atom = 810.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.827184570363, Press = 17.4949947806425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -1572672.9 -68197.55 -1581203.7 -68567.48 357.78253 357.78253 47450.597 47450.597 -23780.85 -24095.946 136000 -1572631.3 -68195.745 -1580959.3 -68556.882 349.27837 349.27837 47444.276 47444.276 6984.1923 7076.7329 Loop time of 2556.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 710.127 hours/ns, 0.391 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1688.8 | 1688.8 | 1688.8 | 0.0 | 66.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35435 | 0.35435 | 0.35435 | 0.0 | 0.01 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 867.21 | 867.21 | 867.21 | 0.0 | 33.92 Other | | 0.08087 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48725e+06 ave 6.48725e+06 max 6.48725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487251 Ave neighs/atom = 810.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.825709351998, Press = 18.9273457933038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -1572631.3 -68195.745 -1580959.3 -68556.882 349.27837 349.27837 47444.276 47444.276 6984.1924 7076.7329 137000 -1572768.9 -68201.714 -1581211 -68567.799 354.06389 354.06389 47440.908 47440.908 -2133.1202 -2161.384 Loop time of 2572.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 714.526 hours/ns, 0.389 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1697.6 | 1697.6 | 1697.6 | 0.0 | 65.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34102 | 0.34102 | 0.34102 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 874.31 | 874.31 | 874.31 | 0.0 | 33.99 Other | | 0.08428 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4881e+06 ave 6.4881e+06 max 6.4881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488099 Ave neighs/atom = 811.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.821066024773, Press = 25.1115357044264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -1572768.9 -68201.714 -1581211 -68567.799 354.06389 354.06389 47440.908 47440.908 -2133.1202 -2161.384 138000 -1572566.2 -68192.922 -1580948.2 -68556.4 351.54271 351.54271 47450.674 47450.674 -14419.7 -14610.761 Loop time of 2567 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 713.057 hours/ns, 0.390 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1693.3 | 1693.3 | 1693.3 | 0.0 | 65.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37991 | 0.37991 | 0.37991 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 873.22 | 873.22 | 873.22 | 0.0 | 34.02 Other | | 0.08062 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4883e+06 ave 6.4883e+06 max 6.4883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488303 Ave neighs/atom = 811.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.818749704011, Press = 30.6538875979965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -1572566.2 -68192.922 -1580948.2 -68556.4 351.54271 351.54271 47450.674 47450.674 -14419.7 -14610.761 139000 -1572699 -68198.684 -1581094.4 -68562.74 352.10074 352.10074 47434.401 47434.401 20412.27 20682.733 Loop time of 2613.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 725.889 hours/ns, 0.383 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1723 | 1723 | 1723 | 0.0 | 65.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37319 | 0.37319 | 0.37319 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 889.78 | 889.78 | 889.78 | 0.0 | 34.05 Other | | 0.08308 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48762e+06 ave 6.48762e+06 max 6.48762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487621 Ave neighs/atom = 810.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.814380774256, Press = 32.4473011447068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -1572699 -68198.684 -1581094.4 -68562.74 352.10074 352.10074 47434.401 47434.401 20412.27 20682.733 140000 -1572791.9 -68202.711 -1581287.4 -68571.11 356.30202 356.30202 47449.071 47449.071 1107.9144 1122.5943 Loop time of 2587.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 718.797 hours/ns, 0.386 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1702.8 | 1702.8 | 1702.8 | 0.0 | 65.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33217 | 0.33217 | 0.33217 | 0.0 | 0.01 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 884.42 | 884.42 | 884.42 | 0.0 | 34.18 Other | | 0.09036 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48938e+06 ave 6.48938e+06 max 6.48938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489380 Ave neighs/atom = 811.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.809515869637, Press = 38.7229683748002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -1572791.9 -68202.711 -1581287.4 -68571.11 356.30202 356.30202 47449.071 47449.071 1107.9144 1122.5943 141000 -1572625.1 -68195.477 -1581159.9 -68565.584 357.95403 357.95403 47449.946 47449.946 -879.33733 -890.98855 Loop time of 2637.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 732.515 hours/ns, 0.379 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1734.7 | 1734.7 | 1734.7 | 0.0 | 65.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35348 | 0.35348 | 0.35348 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 901.93 | 901.93 | 901.93 | 0.0 | 34.20 Other | | 0.08011 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48692e+06 ave 6.48692e+06 max 6.48692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486915 Ave neighs/atom = 810.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.814247947263, Press = 39.6744677563745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -1572625.1 -68195.477 -1581159.9 -68565.584 357.95403 357.95403 47449.946 47449.946 -879.33733 -890.98855 142000 -1572737.2 -68200.339 -1581213.5 -68567.905 355.49594 355.49594 47438.712 47438.712 -5457.5483 -5529.8608 Loop time of 2608.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 724.530 hours/ns, 0.383 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1723 | 1723 | 1723 | 0.0 | 66.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29723 | 0.29723 | 0.29723 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 884.95 | 884.95 | 884.95 | 0.0 | 33.93 Other | | 0.08099 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48701e+06 ave 6.48701e+06 max 6.48701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487009 Ave neighs/atom = 810.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.82650050134, Press = 44.3234883669932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -1572737.2 -68200.339 -1581213.5 -68567.905 355.49594 355.49594 47438.712 47438.712 -5457.5483 -5529.8608 143000 -1572708.2 -68199.08 -1581072.4 -68561.789 350.79853 350.79853 47442.276 47442.276 -15624.233 -15831.254 Loop time of 2645.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 734.827 hours/ns, 0.378 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1739 | 1739 | 1739 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32889 | 0.32889 | 0.32889 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 905.93 | 905.93 | 905.93 | 0.0 | 34.25 Other | | 0.06941 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4889e+06 ave 6.4889e+06 max 6.4889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488903 Ave neighs/atom = 811.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.818063462028, Press = 37.4220931278292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -1572708.2 -68199.08 -1581072.4 -68561.789 350.79853 350.79853 47442.276 47442.276 -15624.233 -15831.254 144000 -1572727.2 -68199.904 -1581095.7 -68562.798 350.9777 350.9777 47446.317 47446.317 -3901.1059 -3952.7956 Loop time of 2664.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 740.052 hours/ns, 0.375 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1757.4 | 1757.4 | 1757.4 | 0.0 | 65.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30513 | 0.30513 | 0.30513 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 906.4 | 906.4 | 906.4 | 0.0 | 34.02 Other | | 0.1073 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48851e+06 ave 6.48851e+06 max 6.48851e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488513 Ave neighs/atom = 811.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.819705434429, Press = 36.3416280376392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -1572727.2 -68199.904 -1581095.7 -68562.798 350.9777 350.9777 47446.317 47446.317 -3901.1059 -3952.7956 145000 -1572463.9 -68188.486 -1580924.9 -68555.392 354.85766 354.85766 47459.672 47459.672 -9937.1207 -10068.788 Loop time of 2643.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 734.290 hours/ns, 0.378 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1747.3 | 1747.3 | 1747.3 | 0.0 | 66.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36214 | 0.36214 | 0.36214 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 895.74 | 895.74 | 895.74 | 0.0 | 33.89 Other | | 0.06979 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48818e+06 ave 6.48818e+06 max 6.48818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488179 Ave neighs/atom = 811.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.821196651239, Press = 31.0329536517485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -1572463.9 -68188.486 -1580924.9 -68555.392 354.85766 354.85766 47459.672 47459.672 -9937.1207 -10068.788 146000 -1572693.2 -68198.431 -1581110.6 -68563.442 353.02514 353.02514 47447.545 47447.545 -3691.7947 -3740.711 Loop time of 2692.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 748.013 hours/ns, 0.371 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1777.8 | 1777.8 | 1777.8 | 0.0 | 66.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34303 | 0.34303 | 0.34303 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 914.62 | 914.62 | 914.62 | 0.0 | 33.96 Other | | 0.08125 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48667e+06 ave 6.48667e+06 max 6.48667e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486671 Ave neighs/atom = 810.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.827809995332, Press = 33.798961047583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -1572693.2 -68198.431 -1581110.6 -68563.442 353.02514 353.02514 47447.545 47447.545 -3691.7947 -3740.711 147000 -1572773.6 -68201.918 -1581228.2 -68568.542 354.58518 354.58518 47452.123 47452.123 -11781.437 -11937.541 Loop time of 2649.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 736.008 hours/ns, 0.377 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1752.2 | 1752.2 | 1752.2 | 0.0 | 66.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34355 | 0.34355 | 0.34355 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 896.99 | 896.99 | 896.99 | 0.0 | 33.85 Other | | 0.09479 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48715e+06 ave 6.48715e+06 max 6.48715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487150 Ave neighs/atom = 810.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.820358074474, Press = 30.5668789678102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -1572773.6 -68201.918 -1581228.2 -68568.542 354.58518 354.58518 47452.123 47452.123 -11781.437 -11937.541 148000 -1572694.2 -68198.475 -1580993.6 -68558.369 348.07632 348.07632 47460.245 47460.245 -7540.5713 -7640.4839 Loop time of 2677.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 743.710 hours/ns, 0.374 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1763.8 | 1763.8 | 1763.8 | 0.0 | 65.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34294 | 0.34294 | 0.34294 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 913.14 | 913.14 | 913.14 | 0.0 | 34.11 Other | | 0.07217 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48726e+06 ave 6.48726e+06 max 6.48726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487260 Ave neighs/atom = 810.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.828974511501, Press = 31.4946067489503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -1572694.2 -68198.475 -1580993.6 -68558.369 348.07632 348.07632 47460.245 47460.245 -7540.5713 -7640.4839 149000 -1572833.3 -68204.505 -1581270.7 -68570.388 353.86924 353.86924 47457.216 47457.216 -44232.859 -44818.944 Loop time of 2689.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 747.094 hours/ns, 0.372 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1767.8 | 1767.8 | 1767.8 | 0.0 | 65.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33584 | 0.33584 | 0.33584 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 921.27 | 921.27 | 921.27 | 0.0 | 34.25 Other | | 0.08168 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48648e+06 ave 6.48648e+06 max 6.48648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486478 Ave neighs/atom = 810.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.821426163844, Press = 25.6073602098024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -1572833.3 -68204.505 -1581270.7 -68570.388 353.86924 353.86924 47457.216 47457.216 -44232.859 -44818.944 150000 -1572506 -68190.314 -1580962.7 -68557.031 354.67566 354.67566 47450.47 47450.47 11281.781 11431.264 Loop time of 2700.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 750.190 hours/ns, 0.370 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1776.6 | 1776.6 | 1776.6 | 0.0 | 65.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29248 | 0.29248 | 0.29248 | 0.0 | 0.01 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 923.73 | 923.73 | 923.73 | 0.0 | 34.20 Other | | 0.06867 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48618e+06 ave 6.48618e+06 max 6.48618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486181 Ave neighs/atom = 810.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 353.823020737529, Press = 26.2560725921475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -1572506 -68190.314 -1580962.7 -68557.031 354.67566 354.67566 47450.47 47450.47 11281.781 11431.264 151000 -1572658.6 -68196.931 -1581066.7 -68561.539 352.6355 352.6355 47456.825 47456.825 -18113.811 -18353.819 Loop time of 2673.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 742.627 hours/ns, 0.374 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 | 1762.6 | 1762.6 | 1762.6 | 0.0 | 65.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3385 | 0.3385 | 0.3385 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 910.47 | 910.47 | 910.47 | 0.0 | 34.06 Other | | 0.09218 | | | 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: 6.48754e+06 ave 6.48754e+06 max 6.48754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487545 Ave neighs/atom = 810.943 Neighbor list builds = 0 Dangerous builds = 0