# 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 ${latticeconst_converted} lattice diamond 3.61883725970984 Lattice spacing in x,y,z = 3.61884 3.61884 3.61884 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1884 36.1884 36.1884) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000948906 secs variable mass_converted equal 12.0107*${_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-XXXXXXO3bj0p/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXO3bj0p/ffield.reax.V_O_C_H C Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXO3bj0p/ffield.reax.V_O_C_H with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) 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 ${timestep_converted} timestep 1 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*0.986923266716013 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1000 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/23.0605480120695 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/23.0605480120695 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/0.986923266716013 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 1627 | 1627 | 1627 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1585971.8 -68774.247 -1592007.8 -69035.992 253.15 253.15 47392.232 47392.232 5822.6309 5899.7808 1000 -1577652.6 -68413.493 -1584067.5 -68691.666 269.03882 269.03882 47394.313 47394.313 -21830.893 -22120.152 Loop time of 10653.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.008 ns/day, 2959.264 hours/ns, 0.094 timesteps/s 19.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9102.3 | 9102.3 | 9102.3 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3698 | 2.3698 | 2.3698 | 0.0 | 0.02 Output | 0.008369 | 0.008369 | 0.008369 | 0.0 | 0.00 Modify | 1545.3 | 1545.3 | 1545.3 | 0.0 | 14.51 Other | | 3.369 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.42028e+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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1577652.6 -68413.493 -1584067.5 -68691.666 269.03882 269.03882 47394.313 47394.313 -21830.893 -22120.152 2000 -1578118.2 -68433.681 -1584194 -68697.153 254.82058 254.82058 47398.14 47398.14 -683.27677 -692.33019 Loop time of 3077.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 854.727 hours/ns, 0.325 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2176.1 | 2176.1 | 2176.1 | 0.0 | 70.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45459 | 0.45459 | 0.45459 | 0.0 | 0.01 Output | 0.011281 | 0.011281 | 0.011281 | 0.0 | 0.00 Modify | 900.27 | 900.27 | 900.27 | 0.0 | 29.26 Other | | 0.2273 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49374e+06 ave 6.49374e+06 max 6.49374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493738 Ave neighs/atom = 811.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1578118.2 -68433.681 -1584194 -68697.153 254.82058 254.82058 47398.14 47398.14 -683.27677 -692.33019 3000 -1578026.3 -68429.695 -1584121.1 -68693.991 255.61811 255.61811 47402.83 47402.83 -2077.8031 -2105.334 Loop time of 3115.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 865.394 hours/ns, 0.321 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2200.6 | 2200.6 | 2200.6 | 0.0 | 70.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4517 | 0.4517 | 0.4517 | 0.0 | 0.01 Output | 0.035188 | 0.035188 | 0.035188 | 0.0 | 0.00 Modify | 914 | 914 | 914 | 0.0 | 29.34 Other | | 0.314 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49253e+06 ave 6.49253e+06 max 6.49253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492533 Ave neighs/atom = 811.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1578026.3 -68429.695 -1584121.1 -68693.991 255.61811 255.61811 47402.83 47402.83 -2077.8031 -2105.334 4000 -1577886.4 -68423.628 -1584036.4 -68690.321 257.93503 257.93503 47399.014 47399.014 -17184.142 -17411.832 Loop time of 3142.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 872.943 hours/ns, 0.318 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2214.7 | 2214.7 | 2214.7 | 0.0 | 70.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38719 | 0.38719 | 0.38719 | 0.0 | 0.01 Output | 0.011705 | 0.011705 | 0.011705 | 0.0 | 0.00 Modify | 927.12 | 927.12 | 927.12 | 0.0 | 29.50 Other | | 0.3796 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49195e+06 ave 6.49195e+06 max 6.49195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491951 Ave neighs/atom = 811.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1577886.4 -68423.628 -1584036.4 -68690.321 257.93503 257.93503 47399.014 47399.014 -17184.142 -17411.832 5000 -1577698.9 -68415.5 -1583948.6 -68686.51 262.11084 262.11084 47398.665 47398.665 11333.444 11483.612 Loop time of 3121.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 867.112 hours/ns, 0.320 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2207.6 | 2207.6 | 2207.6 | 0.0 | 70.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43335 | 0.43335 | 0.43335 | 0.0 | 0.01 Output | 0.01188 | 0.01188 | 0.01188 | 0.0 | 0.00 Modify | 913.23 | 913.23 | 913.23 | 0.0 | 29.26 Other | | 0.3093 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49184e+06 ave 6.49184e+06 max 6.49184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491844 Ave neighs/atom = 811.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 262.616372565871, Press = -1447.38616079445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1577698.9 -68415.5 -1583948.6 -68686.51 262.11084 262.11084 47398.665 47398.665 11333.444 11483.612 6000 -1577684 -68414.852 -1583885.4 -68683.772 260.08924 260.08924 47395.999 47395.999 3729.7599 3779.1792 Loop time of 3086.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 857.429 hours/ns, 0.324 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2167.7 | 2167.7 | 2167.7 | 0.0 | 70.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37679 | 0.37679 | 0.37679 | 0.0 | 0.01 Output | 0.0041089 | 0.0041089 | 0.0041089 | 0.0 | 0.00 Modify | 918.39 | 918.39 | 918.39 | 0.0 | 29.75 Other | | 0.2557 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49204e+06 ave 6.49204e+06 max 6.49204e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492041 Ave neighs/atom = 811.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 262.447199994387, Press = 114.690499655405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1577684 -68414.852 -1583885.4 -68683.772 260.08924 260.08924 47395.999 47395.999 3729.7599 3779.1792 7000 -1577704.5 -68415.744 -1583904.4 -68684.595 260.02315 260.02315 47399.939 47399.939 -2367.9949 -2399.3708 Loop time of 3074.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 853.901 hours/ns, 0.325 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2148.8 | 2148.8 | 2148.8 | 0.0 | 69.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41423 | 0.41423 | 0.41423 | 0.0 | 0.01 Output | 0.0050101 | 0.0050101 | 0.0050101 | 0.0 | 0.00 Modify | 924.63 | 924.63 | 924.63 | 0.0 | 30.08 Other | | 0.2025 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49249e+06 ave 6.49249e+06 max 6.49249e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492491 Ave neighs/atom = 811.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 262.797931116711, Press = 123.691941173308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1577704.5 -68415.744 -1583904.4 -68684.595 260.02315 260.02315 47399.939 47399.939 -2367.9949 -2399.3708 8000 -1577745.3 -68417.512 -1584019.2 -68689.574 263.1286 263.1286 47397.576 47397.576 -15490.457 -15695.705 Loop time of 3056.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 849.095 hours/ns, 0.327 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2132.9 | 2132.9 | 2132.9 | 0.0 | 69.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46351 | 0.46351 | 0.46351 | 0.0 | 0.02 Output | 0.0089691 | 0.0089691 | 0.0089691 | 0.0 | 0.00 Modify | 923.16 | 923.16 | 923.16 | 0.0 | 30.20 Other | | 0.184 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49137e+06 ave 6.49137e+06 max 6.49137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491373 Ave neighs/atom = 811.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 262.67845559617, Press = -110.423567768232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1577745.3 -68417.512 -1584019.2 -68689.574 263.1286 263.1286 47397.576 47397.576 -15490.457 -15695.705 9000 -1577594.7 -68410.981 -1583853.6 -68682.391 262.49811 262.49811 47399.634 47399.634 -3337.639 -3381.8627 Loop time of 3069.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 852.685 hours/ns, 0.326 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2148.9 | 2148.9 | 2148.9 | 0.0 | 70.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4766 | 0.4766 | 0.4766 | 0.0 | 0.02 Output | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 0.00 Modify | 920.1 | 920.1 | 920.1 | 0.0 | 29.97 Other | | 0.1973 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49253e+06 ave 6.49253e+06 max 6.49253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492531 Ave neighs/atom = 811.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 262.676241364145, Press = -178.13885733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1577594.7 -68410.981 -1583853.6 -68682.391 262.49811 262.49811 47399.634 47399.634 -3337.639 -3381.8627 10000 -1577624.1 -68412.255 -1583917.6 -68685.167 263.9503 263.9503 47400.023 47400.023 11526.03 11678.75 Loop time of 3085.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 857.173 hours/ns, 0.324 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2160.2 | 2160.2 | 2160.2 | 0.0 | 70.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43854 | 0.43854 | 0.43854 | 0.0 | 0.01 Output | 0.017466 | 0.017466 | 0.017466 | 0.0 | 0.00 Modify | 924.96 | 924.96 | 924.96 | 0.0 | 29.97 Other | | 0.2572 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49197e+06 ave 6.49197e+06 max 6.49197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491973 Ave neighs/atom = 811.497 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 263.212325584789, Press = -177.909259216979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1577624.1 -68412.255 -1583917.6 -68685.167 263.9503 263.9503 47400.023 47400.023 11526.03 11678.75 11000 -1577636 -68412.772 -1583842.4 -68681.906 260.29672 260.29672 47398.557 47398.557 -8910.8071 -9028.8753 Loop time of 3080.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 855.711 hours/ns, 0.325 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2148 | 2148 | 2148 | 0.0 | 69.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.386 | 0.386 | 0.386 | 0.0 | 0.01 Output | 0.0096011 | 0.0096011 | 0.0096011 | 0.0 | 0.00 Modify | 931.9 | 931.9 | 931.9 | 0.0 | 30.25 Other | | 0.2773 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49146e+06 ave 6.49146e+06 max 6.49146e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491462 Ave neighs/atom = 811.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 263.362602174111, Press = -218.353145738395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1577636 -68412.772 -1583842.4 -68681.906 260.29672 260.29672 47398.557 47398.557 -8910.8071 -9028.8753 12000 -1577627.5 -68412.404 -1583879.2 -68683.502 262.19511 262.19511 47391.769 47391.769 8580.7611 8694.4562 Loop time of 3090.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 858.555 hours/ns, 0.324 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2166.6 | 2166.6 | 2166.6 | 0.0 | 70.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40118 | 0.40118 | 0.40118 | 0.0 | 0.01 Output | 0.007817 | 0.007817 | 0.007817 | 0.0 | 0.00 Modify | 923.56 | 923.56 | 923.56 | 0.0 | 29.88 Other | | 0.1931 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49203e+06 ave 6.49203e+06 max 6.49203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492033 Ave neighs/atom = 811.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 263.397601672072, Press = -64.298342402473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1577627.5 -68412.404 -1583879.2 -68683.502 262.19511 262.19511 47391.769 47391.769 8580.7611 8694.4562 13000 -1577593.4 -68410.925 -1583894 -68684.143 264.24577 264.24577 47405.626 47405.626 14398.915 14589.701 Loop time of 3092.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 858.999 hours/ns, 0.323 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2169.8 | 2169.8 | 2169.8 | 0.0 | 70.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40003 | 0.40003 | 0.40003 | 0.0 | 0.01 Output | 0.0082529 | 0.0082529 | 0.0082529 | 0.0 | 0.00 Modify | 921.92 | 921.92 | 921.92 | 0.0 | 29.81 Other | | 0.2721 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49325e+06 ave 6.49325e+06 max 6.49325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493247 Ave neighs/atom = 811.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 263.58123341638, Press = -97.0634650731891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1577593.4 -68410.925 -1583894 -68684.143 264.24577 264.24577 47405.626 47405.626 14398.915 14589.701 14000 -1577525.2 -68407.968 -1583912.6 -68684.95 267.88687 267.88687 47402.532 47402.532 18267.336 18509.378 Loop time of 3104.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 862.353 hours/ns, 0.322 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2181.2 | 2181.2 | 2181.2 | 0.0 | 70.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38908 | 0.38908 | 0.38908 | 0.0 | 0.01 Output | 0.0048962 | 0.0048962 | 0.0048962 | 0.0 | 0.00 Modify | 922.55 | 922.55 | 922.55 | 0.0 | 29.72 Other | | 0.3123 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49079e+06 ave 6.49079e+06 max 6.49079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490788 Ave neighs/atom = 811.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 263.734489810938, Press = -108.504349150962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1577525.2 -68407.968 -1583912.6 -68684.95 267.88687 267.88687 47402.532 47402.532 18267.336 18509.378 15000 -1577534 -68408.35 -1583879.9 -68683.532 266.14579 266.14579 47407.505 47407.505 2559.4778 2593.3908 Loop time of 3099.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 861.051 hours/ns, 0.323 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2181 | 2181 | 2181 | 0.0 | 70.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4058 | 0.4058 | 0.4058 | 0.0 | 0.01 Output | 0.013542 | 0.013542 | 0.013542 | 0.0 | 0.00 Modify | 918.13 | 918.13 | 918.13 | 0.0 | 29.62 Other | | 0.2641 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49165e+06 ave 6.49165e+06 max 6.49165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491651 Ave neighs/atom = 811.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 263.916620315293, Press = -128.351385602373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1577534 -68408.35 -1583879.9 -68683.532 266.14579 266.14579 47407.505 47407.505 2559.4778 2593.3908 16000 -1577596.7 -68411.068 -1583914.5 -68685.034 264.97019 264.97019 47392.375 47392.375 19582.695 19842.166 Loop time of 3043.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 845.435 hours/ns, 0.329 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2113.3 | 2113.3 | 2113.3 | 0.0 | 69.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38094 | 0.38094 | 0.38094 | 0.0 | 0.01 Output | 0.0031471 | 0.0031471 | 0.0031471 | 0.0 | 0.00 Modify | 929.74 | 929.74 | 929.74 | 0.0 | 30.55 Other | | 0.141 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49109e+06 ave 6.49109e+06 max 6.49109e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491092 Ave neighs/atom = 811.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 263.965492081192, Press = -59.3944253704354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1577596.7 -68411.068 -1583914.5 -68685.034 264.97019 264.97019 47392.375 47392.375 19582.695 19842.166 17000 -1577517.7 -68407.641 -1583912.8 -68684.96 268.21273 268.21273 47397.893 47397.893 5015.1352 5081.5857 Loop time of 3028.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 841.135 hours/ns, 0.330 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2106.4 | 2106.4 | 2106.4 | 0.0 | 69.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37408 | 0.37408 | 0.37408 | 0.0 | 0.01 Output | 0.001756 | 0.001756 | 0.001756 | 0.0 | 0.00 Modify | 921.08 | 921.08 | 921.08 | 0.0 | 30.42 Other | | 0.1986 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49299e+06 ave 6.49299e+06 max 6.49299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492994 Ave neighs/atom = 811.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.028245402044, Press = -79.7317764165873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1577517.7 -68407.641 -1583912.8 -68684.96 268.21273 268.21273 47397.893 47397.893 5015.1352 5081.5857 18000 -1577596.5 -68411.06 -1583881.8 -68683.613 263.60274 263.60274 47399.687 47399.687 2143.2553 2171.6534 Loop time of 3064.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 851.249 hours/ns, 0.326 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2132 | 2132 | 2132 | 0.0 | 69.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41451 | 0.41451 | 0.41451 | 0.0 | 0.01 Output | 0.004802 | 0.004802 | 0.004802 | 0.0 | 0.00 Modify | 931.88 | 931.88 | 931.88 | 0.0 | 30.41 Other | | 0.2121 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49223e+06 ave 6.49223e+06 max 6.49223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492229 Ave neighs/atom = 811.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.095250253502, Press = -23.3692923519056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1577596.5 -68411.06 -1583881.8 -68683.613 263.60274 263.60274 47399.687 47399.687 2143.2553 2171.6534 19000 -1577522.3 -68407.84 -1583858.1 -68682.587 265.72517 265.72517 47410.538 47410.538 -2361.1185 -2392.4033 Loop time of 3044.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 845.628 hours/ns, 0.328 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2120.1 | 2120.1 | 2120.1 | 0.0 | 69.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43084 | 0.43084 | 0.43084 | 0.0 | 0.01 Output | 0.005445 | 0.005445 | 0.005445 | 0.0 | 0.00 Modify | 923.57 | 923.57 | 923.57 | 0.0 | 30.34 Other | | 0.1597 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49197e+06 ave 6.49197e+06 max 6.49197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491971 Ave neighs/atom = 811.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.145242379829, Press = -76.2316477238779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1577522.3 -68407.84 -1583858.1 -68682.587 265.72517 265.72517 47410.538 47410.538 -2361.1185 -2392.4033 20000 -1577559.6 -68409.458 -1583876.9 -68683.402 264.94872 264.94872 47402.733 47402.733 -11632.695 -11786.828 Loop time of 3062.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 850.575 hours/ns, 0.327 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2137.9 | 2137.9 | 2137.9 | 0.0 | 69.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49365 | 0.49365 | 0.49365 | 0.0 | 0.02 Output | 0.019703 | 0.019703 | 0.019703 | 0.0 | 0.00 Modify | 923.41 | 923.41 | 923.41 | 0.0 | 30.16 Other | | 0.2313 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4901e+06 ave 6.4901e+06 max 6.4901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490101 Ave neighs/atom = 811.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.153284851394, Press = -59.0523849173023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1577559.6 -68409.458 -1583876.9 -68683.402 264.94872 264.94872 47402.733 47402.733 -11632.695 -11786.828 21000 -1577512.3 -68407.408 -1583862 -68682.756 266.30652 266.30652 47395.597 47395.597 4123.5346 4178.1714 Loop time of 3065.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 851.624 hours/ns, 0.326 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2135 | 2135 | 2135 | 0.0 | 69.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44756 | 0.44756 | 0.44756 | 0.0 | 0.01 Output | 0.013403 | 0.013403 | 0.013403 | 0.0 | 0.00 Modify | 930.2 | 930.2 | 930.2 | 0.0 | 30.34 Other | | 0.2189 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49141e+06 ave 6.49141e+06 max 6.49141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491408 Ave neighs/atom = 811.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.193787975393, Press = -45.1847104551265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1577512.3 -68407.408 -1583862 -68682.756 266.30652 266.30652 47395.597 47395.597 4123.5346 4178.1714 22000 -1577592.9 -68410.902 -1583882.7 -68683.656 263.7973 263.7973 47411.748 47411.748 -56609.802 -57359.882 Loop time of 3059.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 849.815 hours/ns, 0.327 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2136.5 | 2136.5 | 2136.5 | 0.0 | 69.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43901 | 0.43901 | 0.43901 | 0.0 | 0.01 Output | 0.012169 | 0.012169 | 0.012169 | 0.0 | 0.00 Modify | 922.22 | 922.22 | 922.22 | 0.0 | 30.14 Other | | 0.1448 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49224e+06 ave 6.49224e+06 max 6.49224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492243 Ave neighs/atom = 811.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.247669373563, Press = -48.1731575965857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1577592.9 -68410.902 -1583882.7 -68683.656 263.7973 263.7973 47411.748 47411.748 -56609.802 -57359.882 23000 -1577564.6 -68409.675 -1583886.2 -68683.804 265.12732 265.12732 47403.269 47403.269 5193.2345 5262.0449 Loop time of 3072.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 853.448 hours/ns, 0.325 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2140.6 | 2140.6 | 2140.6 | 0.0 | 69.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38827 | 0.38827 | 0.38827 | 0.0 | 0.01 Output | 0.00476 | 0.00476 | 0.00476 | 0.0 | 0.00 Modify | 931.19 | 931.19 | 931.19 | 0.0 | 30.31 Other | | 0.2411 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49034e+06 ave 6.49034e+06 max 6.49034e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490341 Ave neighs/atom = 811.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.310239532723, Press = -5.82359156941744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1577564.6 -68409.675 -1583886.2 -68683.804 265.12732 265.12732 47403.269 47403.269 5193.2345 5262.0449 24000 -1577532.8 -68408.298 -1583878 -68683.449 266.11589 266.11589 47397.255 47397.255 13706.471 13888.081 Loop time of 3023.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 839.860 hours/ns, 0.331 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2111.7 | 2111.7 | 2111.7 | 0.0 | 69.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47295 | 0.47295 | 0.47295 | 0.0 | 0.02 Output | 0.0052211 | 0.0052211 | 0.0052211 | 0.0 | 0.00 Modify | 911.15 | 911.15 | 911.15 | 0.0 | 30.14 Other | | 0.2035 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49084e+06 ave 6.49084e+06 max 6.49084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490840 Ave neighs/atom = 811.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.34622915319, Press = -59.6809448434693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1577532.8 -68408.298 -1583878 -68683.449 266.11589 266.11589 47397.255 47397.255 13706.471 13888.081 25000 -1577490.6 -68406.464 -1583802.5 -68680.174 264.72195 264.72195 47404.335 47404.335 -12321.656 -12484.918 Loop time of 3070.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 853.045 hours/ns, 0.326 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2141.4 | 2141.4 | 2141.4 | 0.0 | 69.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41049 | 0.41049 | 0.41049 | 0.0 | 0.01 Output | 0.0052929 | 0.0052929 | 0.0052929 | 0.0 | 0.00 Modify | 928.97 | 928.97 | 928.97 | 0.0 | 30.25 Other | | 0.2075 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49182e+06 ave 6.49182e+06 max 6.49182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491818 Ave neighs/atom = 811.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.422622922481, Press = -65.7003141363203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1577490.6 -68406.464 -1583802.5 -68680.174 264.72195 264.72195 47404.335 47404.335 -12321.656 -12484.918 26000 -1577535.8 -68408.428 -1583825.9 -68681.19 263.80489 263.80489 47398.765 47398.765 -9844.5257 -9974.9656 Loop time of 3098.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 860.790 hours/ns, 0.323 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2160.7 | 2160.7 | 2160.7 | 0.0 | 69.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41702 | 0.41702 | 0.41702 | 0.0 | 0.01 Output | 0.011222 | 0.011222 | 0.011222 | 0.0 | 0.00 Modify | 937.54 | 937.54 | 937.54 | 0.0 | 30.25 Other | | 0.1345 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49136e+06 ave 6.49136e+06 max 6.49136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491357 Ave neighs/atom = 811.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.484942020714, Press = -56.4297313150384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1577535.8 -68408.428 -1583825.9 -68681.19 263.80489 263.80489 47398.765 47398.765 -9844.5257 -9974.9656 27000 -1577617.5 -68411.969 -1583878.4 -68683.467 262.58297 262.58297 47393.275 47393.275 -11067.792 -11214.44 Loop time of 3054.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 848.519 hours/ns, 0.327 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2138.9 | 2138.9 | 2138.9 | 0.0 | 70.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46413 | 0.46413 | 0.46413 | 0.0 | 0.02 Output | 0.021259 | 0.021259 | 0.021259 | 0.0 | 0.00 Modify | 915.05 | 915.05 | 915.05 | 0.0 | 29.96 Other | | 0.232 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49217e+06 ave 6.49217e+06 max 6.49217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492172 Ave neighs/atom = 811.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.511809063875, Press = -58.5569391517551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1577617.5 -68411.969 -1583878.4 -68683.467 262.58297 262.58297 47393.275 47393.275 -11067.792 -11214.44 28000 -1577451.7 -68404.78 -1583844.1 -68681.982 268.09957 268.09957 47393.146 47393.146 23671.643 23985.292 Loop time of 3078.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 855.071 hours/ns, 0.325 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2140.4 | 2140.4 | 2140.4 | 0.0 | 69.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40823 | 0.40823 | 0.40823 | 0.0 | 0.01 Output | 0.0052469 | 0.0052469 | 0.0052469 | 0.0 | 0.00 Modify | 937.24 | 937.24 | 937.24 | 0.0 | 30.45 Other | | 0.1585 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49301e+06 ave 6.49301e+06 max 6.49301e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493006 Ave neighs/atom = 811.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.489762691584, Press = -24.3436689057595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1577451.7 -68404.78 -1583844.1 -68681.982 268.09957 268.09957 47393.146 47393.146 23671.643 23985.292 29000 -1577602.1 -68411.301 -1583875.3 -68683.334 263.09967 263.09967 47403.707 47403.707 -18265.878 -18507.901 Loop time of 3080.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 855.793 hours/ns, 0.325 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2150.7 | 2150.7 | 2150.7 | 0.0 | 69.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40372 | 0.40372 | 0.40372 | 0.0 | 0.01 Output | 0.009829 | 0.009829 | 0.009829 | 0.0 | 0.00 Modify | 929.45 | 929.45 | 929.45 | 0.0 | 30.17 Other | | 0.3121 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49276e+06 ave 6.49276e+06 max 6.49276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492764 Ave neighs/atom = 811.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.514247169942, Press = -67.82232659607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1577602.1 -68411.301 -1583875.3 -68683.334 263.09967 263.09967 47403.707 47403.707 -18265.878 -18507.901 30000 -1577548.2 -68408.963 -1583819 -68680.891 262.99841 262.99841 47396.989 47396.989 5875.8726 5953.7279 Loop time of 3117.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 865.964 hours/ns, 0.321 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2162.3 | 2162.3 | 2162.3 | 0.0 | 69.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51276 | 0.51276 | 0.51276 | 0.0 | 0.02 Output | 0.019221 | 0.019221 | 0.019221 | 0.0 | 0.00 Modify | 954.46 | 954.46 | 954.46 | 0.0 | 30.62 Other | | 0.1893 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49118e+06 ave 6.49118e+06 max 6.49118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491181 Ave neighs/atom = 811.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.495096004048, Press = -55.3538621575232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1577548.2 -68408.963 -1583819 -68680.891 262.99841 262.99841 47396.989 47396.989 5875.8726 5953.7279 31000 -1577534.4 -68408.364 -1583970.1 -68687.445 269.9161 269.9161 47404.189 47404.189 -4767.4888 -4830.658 Loop time of 3132.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 870.062 hours/ns, 0.319 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2164.6 | 2164.6 | 2164.6 | 0.0 | 69.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45703 | 0.45703 | 0.45703 | 0.0 | 0.01 Output | 0.00227 | 0.00227 | 0.00227 | 0.0 | 0.00 Modify | 966.98 | 966.98 | 966.98 | 0.0 | 30.87 Other | | 0.223 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49211e+06 ave 6.49211e+06 max 6.49211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492112 Ave neighs/atom = 811.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.507027591933, Press = -93.5584264439349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1577534.4 -68408.364 -1583970.1 -68687.445 269.9161 269.9161 47404.189 47404.189 -4767.4888 -4830.658 32000 -1577526.4 -68408.018 -1583882.6 -68683.65 266.58158 266.58158 47416.962 47416.962 -22871.209 -23174.253 Loop time of 3019.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 838.764 hours/ns, 0.331 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2064.8 | 2064.8 | 2064.8 | 0.0 | 68.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39341 | 0.39341 | 0.39341 | 0.0 | 0.01 Output | 0.006448 | 0.006448 | 0.006448 | 0.0 | 0.00 Modify | 954.26 | 954.26 | 954.26 | 0.0 | 31.60 Other | | 0.1332 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49109e+06 ave 6.49109e+06 max 6.49109e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491088 Ave neighs/atom = 811.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.534817278528, Press = -110.098887107363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1577526.4 -68408.018 -1583882.6 -68683.65 266.58158 266.58158 47416.962 47416.962 -22871.209 -23174.253 33000 -1577544.3 -68408.796 -1583900 -68684.404 266.55827 266.55827 47401.425 47401.425 -6415.1239 -6500.1243 Loop time of 3039.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 844.402 hours/ns, 0.329 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2086.9 | 2086.9 | 2086.9 | 0.0 | 68.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4099 | 0.4099 | 0.4099 | 0.0 | 0.01 Output | 0.0026731 | 0.0026731 | 0.0026731 | 0.0 | 0.00 Modify | 952.43 | 952.43 | 952.43 | 0.0 | 31.33 Other | | 0.1472 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4895e+06 ave 6.4895e+06 max 6.4895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489505 Ave neighs/atom = 811.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.549846629445, Press = -95.6713950131521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1577544.3 -68408.796 -1583900 -68684.404 266.55827 266.55827 47401.425 47401.425 -6415.1239 -6500.1243 34000 -1577472.3 -68405.671 -1583806.3 -68680.34 265.64962 265.64962 47407.289 47407.289 -2199.8976 -2229.0462 Loop time of 3026 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 840.554 hours/ns, 0.330 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2075.2 | 2075.2 | 2075.2 | 0.0 | 68.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4828 | 0.4828 | 0.4828 | 0.0 | 0.02 Output | 0.0039761 | 0.0039761 | 0.0039761 | 0.0 | 0.00 Modify | 950.19 | 950.19 | 950.19 | 0.0 | 31.40 Other | | 0.1005 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49166e+06 ave 6.49166e+06 max 6.49166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491663 Ave neighs/atom = 811.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.607815116129, Press = -89.9563918812233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1577472.3 -68405.671 -1583806.3 -68680.34 265.64962 265.64962 47407.289 47407.289 -2199.8976 -2229.0462 35000 -1577538.8 -68408.556 -1583790.4 -68679.652 262.19432 262.19432 47400.566 47400.566 -2504.359 -2537.5417 Loop time of 3014.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 837.265 hours/ns, 0.332 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2066.6 | 2066.6 | 2066.6 | 0.0 | 68.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40246 | 0.40246 | 0.40246 | 0.0 | 0.01 Output | 0.009099 | 0.009099 | 0.009099 | 0.0 | 0.00 Modify | 946.97 | 946.97 | 946.97 | 0.0 | 31.42 Other | | 0.142 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4909e+06 ave 6.4909e+06 max 6.4909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490898 Ave neighs/atom = 811.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.638906468116, Press = -97.2838108644336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1577538.8 -68408.556 -1583790.4 -68679.652 262.19432 262.19432 47400.566 47400.566 -2504.3589 -2537.5417 36000 -1577547.8 -68408.945 -1583844.3 -68681.991 264.08018 264.08018 47402.133 47402.133 8022.8585 8129.1613 Loop time of 3005.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 834.788 hours/ns, 0.333 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2061.8 | 2061.8 | 2061.8 | 0.0 | 68.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5298 | 0.5298 | 0.5298 | 0.0 | 0.02 Output | 0.0046651 | 0.0046651 | 0.0046651 | 0.0 | 0.00 Modify | 942.66 | 942.66 | 942.66 | 0.0 | 31.37 Other | | 0.2196 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49239e+06 ave 6.49239e+06 max 6.49239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492387 Ave neighs/atom = 811.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.652004865877, Press = -69.1155363786052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1577547.8 -68408.945 -1583844.3 -68681.991 264.08018 264.08018 47402.133 47402.133 8022.8585 8129.1613 37000 -1577542.9 -68408.734 -1583808.3 -68680.43 262.77433 262.77433 47408.068 47408.068 -29490.303 -29881.049 Loop time of 3010.58 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 836.271 hours/ns, 0.332 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2066.8 | 2066.8 | 2066.8 | 0.0 | 68.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50861 | 0.50861 | 0.50861 | 0.0 | 0.02 Output | 0.017521 | 0.017521 | 0.017521 | 0.0 | 0.00 Modify | 943.12 | 943.12 | 943.12 | 0.0 | 31.33 Other | | 0.1399 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4917e+06 ave 6.4917e+06 max 6.4917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491700 Ave neighs/atom = 811.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.652697333473, Press = -59.6231565473082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1577542.9 -68408.734 -1583808.3 -68680.43 262.77433 262.77433 47408.068 47408.068 -29490.303 -29881.049 38000 -1577472.4 -68405.678 -1583804 -68680.242 265.54784 265.54784 47402.349 47402.349 517.30134 524.15559 Loop time of 3010.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 836.191 hours/ns, 0.332 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2061.6 | 2061.6 | 2061.6 | 0.0 | 68.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4136 | 0.4136 | 0.4136 | 0.0 | 0.01 Output | 0.0053051 | 0.0053051 | 0.0053051 | 0.0 | 0.00 Modify | 948.11 | 948.11 | 948.11 | 0.0 | 31.50 Other | | 0.1595 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49056e+06 ave 6.49056e+06 max 6.49056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490560 Ave neighs/atom = 811.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.67068962198, Press = -53.675321184055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1577472.4 -68405.678 -1583804 -68680.242 265.54784 265.54784 47402.349 47402.349 517.30135 524.15559 39000 -1577601.4 -68411.272 -1583840.1 -68681.805 261.64909 261.64909 47405.388 47405.388 5904.397 5982.6302 Loop time of 3042.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 845.181 hours/ns, 0.329 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2100.4 | 2100.4 | 2100.4 | 0.0 | 69.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40799 | 0.40799 | 0.40799 | 0.0 | 0.01 Output | 0.0065122 | 0.0065122 | 0.0065122 | 0.0 | 0.00 Modify | 941.58 | 941.58 | 941.58 | 0.0 | 30.95 Other | | 0.2808 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49146e+06 ave 6.49146e+06 max 6.49146e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491460 Ave neighs/atom = 811.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.663853258598, Press = -51.3497273550083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1577601.4 -68411.272 -1583840.1 -68681.805 261.64909 261.64909 47405.388 47405.388 5904.397 5982.6302 40000 -1577571.2 -68409.96 -1583921.5 -68685.336 266.33327 266.33327 47404.994 47404.994 -22104.802 -22397.691 Loop time of 3055.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 848.641 hours/ns, 0.327 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2109.8 | 2109.8 | 2109.8 | 0.0 | 69.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41918 | 0.41918 | 0.41918 | 0.0 | 0.01 Output | 0.016893 | 0.016893 | 0.016893 | 0.0 | 0.00 Modify | 944.71 | 944.71 | 944.71 | 0.0 | 30.92 Other | | 0.1712 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49082e+06 ave 6.49082e+06 max 6.49082e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490824 Ave neighs/atom = 811.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.648262582018, Press = -52.3382391205624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1577571.2 -68409.96 -1583921.5 -68685.336 266.33327 266.33327 47404.994 47404.994 -22104.802 -22397.691 41000 -1577481.9 -68406.09 -1583869.7 -68683.092 267.90598 267.90598 47397.166 47397.166 23650.757 23964.13 Loop time of 3054.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 848.556 hours/ns, 0.327 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2111.1 | 2111.1 | 2111.1 | 0.0 | 69.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39465 | 0.39465 | 0.39465 | 0.0 | 0.01 Output | 0.004895 | 0.004895 | 0.004895 | 0.0 | 0.00 Modify | 943.05 | 943.05 | 943.05 | 0.0 | 30.87 Other | | 0.2064 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49101e+06 ave 6.49101e+06 max 6.49101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491014 Ave neighs/atom = 811.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.66280746919, Press = -23.1712113250653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1577481.9 -68406.09 -1583869.7 -68683.092 267.90598 267.90598 47397.166 47397.166 23650.757 23964.13 42000 -1577594.6 -68410.974 -1583857.1 -68682.542 262.65026 262.65026 47399.152 47399.152 12321.722 12484.985 Loop time of 3038.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 844.153 hours/ns, 0.329 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2095.2 | 2095.2 | 2095.2 | 0.0 | 68.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54624 | 0.54624 | 0.54624 | 0.0 | 0.02 Output | 0.005141 | 0.005141 | 0.005141 | 0.0 | 0.00 Modify | 943.01 | 943.01 | 943.01 | 0.0 | 31.03 Other | | 0.1756 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49247e+06 ave 6.49247e+06 max 6.49247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492473 Ave neighs/atom = 811.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.656362842766, Press = -31.6439009503585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1577594.6 -68410.974 -1583857.1 -68682.542 262.65026 262.65026 47399.152 47399.152 12321.722 12484.985 43000 -1577614.1 -68411.82 -1583818.1 -68680.852 260.19754 260.19754 47404.65 47404.65 18959.011 19210.218 Loop time of 3058.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 849.644 hours/ns, 0.327 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2111.3 | 2111.3 | 2111.3 | 0.0 | 69.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48725 | 0.48725 | 0.48725 | 0.0 | 0.02 Output | 0.0066321 | 0.0066321 | 0.0066321 | 0.0 | 0.00 Modify | 946.59 | 946.59 | 946.59 | 0.0 | 30.95 Other | | 0.3016 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49168e+06 ave 6.49168e+06 max 6.49168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491679 Ave neighs/atom = 811.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.641085132482, Press = -28.9888527558609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1577614.1 -68411.82 -1583818.1 -68680.852 260.19754 260.19754 47404.65 47404.65 18959.011 19210.218 44000 -1577556.1 -68409.308 -1583912.9 -68684.963 266.60327 266.60327 47400.637 47400.637 22517.965 22816.329 Loop time of 3063.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 851.073 hours/ns, 0.326 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2113.2 | 2113.2 | 2113.2 | 0.0 | 68.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46153 | 0.46153 | 0.46153 | 0.0 | 0.02 Output | 0.0036881 | 0.0036881 | 0.0036881 | 0.0 | 0.00 Modify | 950.03 | 950.03 | 950.03 | 0.0 | 31.01 Other | | 0.198 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49099e+06 ave 6.49099e+06 max 6.49099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490990 Ave neighs/atom = 811.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.643475999432, Press = -18.9341493109194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1577556.1 -68409.308 -1583912.9 -68684.963 266.60327 266.60327 47400.637 47400.637 22517.965 22816.329 45000 -1577500.2 -68406.881 -1583884.8 -68683.746 267.77409 267.77409 47400.998 47400.998 8144.2901 8252.2019 Loop time of 3052.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 847.952 hours/ns, 0.328 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2108.2 | 2108.2 | 2108.2 | 0.0 | 69.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47892 | 0.47892 | 0.47892 | 0.0 | 0.02 Output | 0.0043249 | 0.0043249 | 0.0043249 | 0.0 | 0.00 Modify | 943.76 | 943.76 | 943.76 | 0.0 | 30.92 Other | | 0.2002 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49175e+06 ave 6.49175e+06 max 6.49175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491754 Ave neighs/atom = 811.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.649441383725, Press = -26.0779037526432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1577500.2 -68406.881 -1583884.8 -68683.746 267.77409 267.77409 47400.998 47400.998 8144.2901 8252.2019 46000 -1577530.4 -68408.193 -1583811.5 -68680.566 263.42909 263.42909 47410.464 47410.464 -18774.379 -19023.14 Loop time of 3119.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 866.591 hours/ns, 0.321 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2184.8 | 2184.8 | 2184.8 | 0.0 | 70.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47654 | 0.47654 | 0.47654 | 0.0 | 0.02 Output | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.00 Modify | 934.2 | 934.2 | 934.2 | 0.0 | 29.94 Other | | 0.2213 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49167e+06 ave 6.49167e+06 max 6.49167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491667 Ave neighs/atom = 811.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.661156501268, Press = -31.8824937160833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1577530.4 -68408.193 -1583811.5 -68680.566 263.42909 263.42909 47410.464 47410.464 -18774.379 -19023.14 47000 -1577522.7 -68407.858 -1583930.3 -68685.719 268.73674 268.73674 47396.362 47396.362 1982.1612 2008.4249 Loop time of 2828.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 785.795 hours/ns, 0.353 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1962.2 | 1962.2 | 1962.2 | 0.0 | 69.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44706 | 0.44706 | 0.44706 | 0.0 | 0.02 Output | 0.005125 | 0.005125 | 0.005125 | 0.0 | 0.00 Modify | 866.01 | 866.01 | 866.01 | 0.0 | 30.61 Other | | 0.2228 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49066e+06 ave 6.49066e+06 max 6.49066e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490661 Ave neighs/atom = 811.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.672357850878, Press = -34.2292327869552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1577522.7 -68407.858 -1583930.3 -68685.719 268.73674 268.73674 47396.362 47396.362 1982.1612 2008.4249 48000 -1577600.9 -68411.247 -1583877.2 -68683.415 263.23019 263.23019 47389.081 47389.081 25398.075 25734.6 Loop time of 2880.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 800.204 hours/ns, 0.347 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2012.4 | 2012.4 | 2012.4 | 0.0 | 69.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40767 | 0.40767 | 0.40767 | 0.0 | 0.01 Output | 0.005096 | 0.005096 | 0.005096 | 0.0 | 0.00 Modify | 867.78 | 867.78 | 867.78 | 0.0 | 30.12 Other | | 0.1806 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49202e+06 ave 6.49202e+06 max 6.49202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492018 Ave neighs/atom = 811.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.676765907786, Press = -30.5165296280892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1577600.9 -68411.247 -1583877.2 -68683.415 263.23019 263.23019 47389.081 47389.081 25398.075 25734.6 49000 -1577425.3 -68403.633 -1583779.7 -68679.188 266.50607 266.50607 47397.648 47397.648 20501.016 20772.654 Loop time of 2868.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 796.755 hours/ns, 0.349 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2001.8 | 2001.8 | 2001.8 | 0.0 | 69.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40272 | 0.40272 | 0.40272 | 0.0 | 0.01 Output | 0.011012 | 0.011012 | 0.011012 | 0.0 | 0.00 Modify | 865.96 | 865.96 | 865.96 | 0.0 | 30.19 Other | | 0.1612 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49288e+06 ave 6.49288e+06 max 6.49288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492882 Ave neighs/atom = 811.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.708138394257, Press = -33.6766551653708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1577425.3 -68403.633 -1583779.7 -68679.188 266.50607 266.50607 47397.648 47397.648 20501.016 20772.654 50000 -1577591.9 -68410.859 -1583819.1 -68680.896 261.17019 261.17019 47400.112 47400.112 14974.913 15173.33 Loop time of 3275.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 909.991 hours/ns, 0.305 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2236.9 | 2236.9 | 2236.9 | 0.0 | 68.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54873 | 0.54873 | 0.54873 | 0.0 | 0.02 Output | 0.015807 | 0.015807 | 0.015807 | 0.0 | 0.00 Modify | 1038.3 | 1038.3 | 1038.3 | 0.0 | 31.69 Other | | 0.2129 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49233e+06 ave 6.49233e+06 max 6.49233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492329 Ave neighs/atom = 811.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.720329062508, Press = -38.0353108213514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1577591.9 -68410.859 -1583819.1 -68680.896 261.17019 261.17019 47400.112 47400.112 14974.913 15173.33 51000 -1577568.7 -68409.852 -1583865.6 -68682.911 264.09264 264.09264 47402.613 47402.613 10033.484 10166.427 Loop time of 3103.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 862.068 hours/ns, 0.322 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2133.7 | 2133.7 | 2133.7 | 0.0 | 68.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45069 | 0.45069 | 0.45069 | 0.0 | 0.01 Output | 0.014246 | 0.014246 | 0.014246 | 0.0 | 0.00 Modify | 969.08 | 969.08 | 969.08 | 0.0 | 31.23 Other | | 0.1599 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49182e+06 ave 6.49182e+06 max 6.49182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491820 Ave neighs/atom = 811.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.694192577777, Press = -27.0928455815454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1577568.7 -68409.852 -1583865.6 -68682.911 264.09264 264.09264 47402.613 47402.613 10033.484 10166.427 52000 -1577618.8 -68412.025 -1583957 -68686.875 265.82405 265.82405 47399.54 47399.54 -5535.4049 -5608.749 Loop time of 2711.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 753.292 hours/ns, 0.369 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1883.8 | 1883.8 | 1883.8 | 0.0 | 69.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41276 | 0.41276 | 0.41276 | 0.0 | 0.02 Output | 0.005666 | 0.005666 | 0.005666 | 0.0 | 0.00 Modify | 827.53 | 827.53 | 827.53 | 0.0 | 30.52 Other | | 0.1194 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49125e+06 ave 6.49125e+06 max 6.49125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491246 Ave neighs/atom = 811.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.677505618975, Press = -33.0061124967528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1577618.8 -68412.025 -1583957 -68686.875 265.82405 265.82405 47399.54 47399.54 -5535.4049 -5608.749 53000 -1577579.6 -68410.326 -1583875.7 -68683.35 264.05833 264.05833 47407.129 47407.129 -5480.1829 -5552.7954 Loop time of 2689.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 747.200 hours/ns, 0.372 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1869.3 | 1869.3 | 1869.3 | 0.0 | 69.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45327 | 0.45327 | 0.45327 | 0.0 | 0.02 Output | 0.00598 | 0.00598 | 0.00598 | 0.0 | 0.00 Modify | 820 | 820 | 820 | 0.0 | 30.48 Other | | 0.1986 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49158e+06 ave 6.49158e+06 max 6.49158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491579 Ave neighs/atom = 811.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.665083216149, Press = -16.9046333192458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1577579.6 -68410.326 -1583875.7 -68683.35 264.05833 264.05833 47407.129 47407.129 -5480.1829 -5552.7954 54000 -1577374.8 -68401.444 -1583723.6 -68676.755 266.27027 266.27027 47392.742 47392.742 21005.818 21284.145 Loop time of 2689.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 747.192 hours/ns, 0.372 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1864.9 | 1864.9 | 1864.9 | 0.0 | 69.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36888 | 0.36888 | 0.36888 | 0.0 | 0.01 Output | 0.027064 | 0.027064 | 0.027064 | 0.0 | 0.00 Modify | 824.49 | 824.49 | 824.49 | 0.0 | 30.65 Other | | 0.1402 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49094e+06 ave 6.49094e+06 max 6.49094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490941 Ave neighs/atom = 811.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.695383212702, Press = -6.42798342539447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1577374.8 -68401.444 -1583723.6 -68676.755 266.27027 266.27027 47392.742 47392.742 21005.818 21284.145 55000 -1577427.2 -68403.719 -1583802.3 -68680.169 267.37192 267.37192 47395.082 47395.082 31161.239 31574.126 Loop time of 2723.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 756.627 hours/ns, 0.367 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1898.2 | 1898.2 | 1898.2 | 0.0 | 69.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3999 | 0.3999 | 0.3999 | 0.0 | 0.01 Output | 0.002542 | 0.002542 | 0.002542 | 0.0 | 0.00 Modify | 825.08 | 825.08 | 825.08 | 0.0 | 30.29 Other | | 0.1286 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49277e+06 ave 6.49277e+06 max 6.49277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492767 Ave neighs/atom = 811.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.756272525488, Press = -22.3862798088517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1577427.2 -68403.719 -1583802.3 -68680.169 267.37192 267.37192 47395.082 47395.082 31161.239 31574.126 56000 -1577526.5 -68408.024 -1583760.7 -68678.365 261.46349 261.46349 47401.693 47401.693 6964.8382 7057.1223 Loop time of 2716.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 754.588 hours/ns, 0.368 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1890 | 1890 | 1890 | 0.0 | 69.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36372 | 0.36372 | 0.36372 | 0.0 | 0.01 Output | 0.008466 | 0.008466 | 0.008466 | 0.0 | 0.00 Modify | 826.06 | 826.06 | 826.06 | 0.0 | 30.41 Other | | 0.1306 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49281e+06 ave 6.49281e+06 max 6.49281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492807 Ave neighs/atom = 811.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.780349067055, Press = -17.1665809503782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1577526.5 -68408.024 -1583760.7 -68678.365 261.46349 261.46349 47401.693 47401.693 6964.8382 7057.1223 57000 -1577514.8 -68407.516 -1583827.8 -68681.274 264.76872 264.76872 47403.467 47403.467 -7550.2776 -7650.3187 Loop time of 2718.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 755.072 hours/ns, 0.368 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1893.9 | 1893.9 | 1893.9 | 0.0 | 69.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40448 | 0.40448 | 0.40448 | 0.0 | 0.01 Output | 0.0062301 | 0.0062301 | 0.0062301 | 0.0 | 0.00 Modify | 823.85 | 823.85 | 823.85 | 0.0 | 30.31 Other | | 0.126 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49156e+06 ave 6.49156e+06 max 6.49156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491555 Ave neighs/atom = 811.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.770067097904, Press = -9.82051632336717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1577514.8 -68407.516 -1583827.8 -68681.274 264.76872 264.76872 47403.467 47403.467 -7550.2776 -7650.3187 58000 -1577499.8 -68406.866 -1583828.2 -68681.289 265.41166 265.41166 47396.317 47396.317 7372.4765 7470.1618 Loop time of 2715.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 754.227 hours/ns, 0.368 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1889 | 1889 | 1889 | 0.0 | 69.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4862 | 0.4862 | 0.4862 | 0.0 | 0.02 Output | 0.0051041 | 0.0051041 | 0.0051041 | 0.0 | 0.00 Modify | 825.59 | 825.59 | 825.59 | 0.0 | 30.41 Other | | 0.1212 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49078e+06 ave 6.49078e+06 max 6.49078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490776 Ave neighs/atom = 811.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.794671355534, Press = -22.356204799814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1577499.8 -68406.866 -1583828.2 -68681.289 265.41166 265.41166 47396.317 47396.317 7372.4765 7470.1618 59000 -1577516.7 -68407.598 -1583846.7 -68682.091 265.47968 265.47968 47402.324 47402.324 -7955.7667 -8061.1806 Loop time of 2710.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 752.828 hours/ns, 0.369 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1889.4 | 1889.4 | 1889.4 | 0.0 | 69.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37889 | 0.37889 | 0.37889 | 0.0 | 0.01 Output | 0.017537 | 0.017537 | 0.017537 | 0.0 | 0.00 Modify | 820.25 | 820.25 | 820.25 | 0.0 | 30.27 Other | | 0.1544 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49218e+06 ave 6.49218e+06 max 6.49218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492184 Ave neighs/atom = 811.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.800349332681, Press = -47.7825278904191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1577516.7 -68407.598 -1583846.7 -68682.091 265.47968 265.47968 47402.324 47402.324 -7955.7667 -8061.1806 60000 -1577432.9 -68403.965 -1583736.6 -68677.318 264.37752 264.37752 47397.966 47397.966 1219.0295 1235.1817 Loop time of 2725.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 757.037 hours/ns, 0.367 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1896 | 1896 | 1896 | 0.0 | 69.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3967 | 0.3967 | 0.3967 | 0.0 | 0.01 Output | 0.019799 | 0.019799 | 0.019799 | 0.0 | 0.00 Modify | 828.69 | 828.69 | 828.69 | 0.0 | 30.41 Other | | 0.181 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49156e+06 ave 6.49156e+06 max 6.49156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491559 Ave neighs/atom = 811.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.813557355855, Press = -29.9460462619452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -1577432.9 -68403.965 -1583736.6 -68677.318 264.37752 264.37752 47397.966 47397.966 1219.0295 1235.1817 61000 -1577574.7 -68410.111 -1583849.2 -68682.2 263.15422 263.15422 47395.363 47395.363 8644.7534 8759.2964 Loop time of 2691.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 747.518 hours/ns, 0.372 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1858.5 | 1858.5 | 1858.5 | 0.0 | 69.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39944 | 0.39944 | 0.39944 | 0.0 | 0.01 Output | 0.0071781 | 0.0071781 | 0.0071781 | 0.0 | 0.00 Modify | 831.91 | 831.91 | 831.91 | 0.0 | 30.91 Other | | 0.1953 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49258e+06 ave 6.49258e+06 max 6.49258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492581 Ave neighs/atom = 811.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.796700028062, Press = -35.3017512040847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -1577574.7 -68410.111 -1583849.2 -68682.2 263.15422 263.15422 47395.363 47395.363 8644.7534 8759.2964 62000 -1577619.9 -68412.072 -1583911.1 -68684.886 263.8561 263.8561 47403.69 47403.69 -25226.539 -25560.791 Loop time of 2680.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 744.594 hours/ns, 0.373 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1856.5 | 1856.5 | 1856.5 | 0.0 | 69.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3732 | 0.3732 | 0.3732 | 0.0 | 0.01 Output | 0.0057142 | 0.0057142 | 0.0057142 | 0.0 | 0.00 Modify | 823.53 | 823.53 | 823.53 | 0.0 | 30.72 Other | | 0.1212 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49234e+06 ave 6.49234e+06 max 6.49234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492338 Ave neighs/atom = 811.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.79716905509, Press = -44.2264247935613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -1577619.9 -68412.072 -1583911.1 -68684.886 263.8561 263.8561 47403.69 47403.69 -25226.539 -25560.791 63000 -1577537.4 -68408.495 -1583902.2 -68684.502 266.94332 266.94332 47394.651 47394.651 -8805.2039 -8921.8729 Loop time of 2680.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 744.463 hours/ns, 0.373 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1850.6 | 1850.6 | 1850.6 | 0.0 | 69.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36691 | 0.36691 | 0.36691 | 0.0 | 0.01 Output | 0.003885 | 0.003885 | 0.003885 | 0.0 | 0.00 Modify | 829.01 | 829.01 | 829.01 | 0.0 | 30.93 Other | | 0.112 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49131e+06 ave 6.49131e+06 max 6.49131e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491310 Ave neighs/atom = 811.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.784094556728, Press = -52.8528948823908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -1577537.4 -68408.495 -1583902.2 -68684.502 266.94332 266.94332 47394.651 47394.651 -8805.2039 -8921.8729 64000 -1577667.3 -68414.128 -1583917.7 -68685.173 262.14445 262.14445 47406.364 47406.364 -21993.123 -22284.532 Loop time of 2707.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 752.036 hours/ns, 0.369 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1871 | 1871 | 1871 | 0.0 | 69.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43402 | 0.43402 | 0.43402 | 0.0 | 0.02 Output | 0.0050528 | 0.0050528 | 0.0050528 | 0.0 | 0.00 Modify | 835.79 | 835.79 | 835.79 | 0.0 | 30.87 Other | | 0.09481 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49263e+06 ave 6.49263e+06 max 6.49263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492632 Ave neighs/atom = 811.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.771966443516, Press = -46.7791375981201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -1577667.3 -68414.128 -1583917.7 -68685.173 262.14445 262.14445 47406.364 47406.364 -21993.123 -22284.532 65000 -1577542.3 -68408.709 -1583799.7 -68680.055 262.4363 262.4363 47398.25 47398.25 6052.9102 6133.1113 Loop time of 2712.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 753.443 hours/ns, 0.369 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1875.5 | 1875.5 | 1875.5 | 0.0 | 69.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3696 | 0.3696 | 0.3696 | 0.0 | 0.01 Output | 0.018174 | 0.018174 | 0.018174 | 0.0 | 0.00 Modify | 836.42 | 836.42 | 836.42 | 0.0 | 30.84 Other | | 0.1263 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49095e+06 ave 6.49095e+06 max 6.49095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490948 Ave neighs/atom = 811.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.758303277091, Press = -43.7292060277256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -1577542.3 -68408.709 -1583799.7 -68680.055 262.4363 262.4363 47398.25 47398.25 6052.9102 6133.1113 66000 -1577554.3 -68409.23 -1583855.3 -68682.467 264.2642 264.2642 47405.024 47405.024 -10290.445 -10426.794 Loop time of 2708.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 752.228 hours/ns, 0.369 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1868.3 | 1868.3 | 1868.3 | 0.0 | 68.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42118 | 0.42118 | 0.42118 | 0.0 | 0.02 Output | 0.015071 | 0.015071 | 0.015071 | 0.0 | 0.00 Modify | 839.04 | 839.04 | 839.04 | 0.0 | 30.98 Other | | 0.2054 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49258e+06 ave 6.49258e+06 max 6.49258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492579 Ave neighs/atom = 811.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.777118598565, Press = -33.6489885626721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -1577554.3 -68409.23 -1583855.3 -68682.467 264.2642 264.2642 47405.024 47405.024 -10290.445 -10426.794 67000 -1577574.7 -68410.112 -1583849 -68682.191 263.14422 263.14422 47407.236 47407.236 -1687.9585 -1710.3239 Loop time of 2702.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 750.771 hours/ns, 0.370 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1860 | 1860 | 1860 | 0.0 | 68.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37593 | 0.37593 | 0.37593 | 0.0 | 0.01 Output | 0.024054 | 0.024054 | 0.024054 | 0.0 | 0.00 Modify | 842.25 | 842.25 | 842.25 | 0.0 | 31.16 Other | | 0.1161 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4911e+06 ave 6.4911e+06 max 6.4911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491105 Ave neighs/atom = 811.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.76407985132, Press = -31.9470161928737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -1577574.7 -68410.112 -1583849 -68682.191 263.14422 263.14422 47407.236 47407.236 -1687.9585 -1710.3239 68000 -1577585.2 -68410.569 -1583939.8 -68686.131 266.51296 266.51296 47405.712 47405.712 -36382.021 -36864.083 Loop time of 2727.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 757.648 hours/ns, 0.367 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1882.5 | 1882.5 | 1882.5 | 0.0 | 69.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41201 | 0.41201 | 0.41201 | 0.0 | 0.02 Output | 0.016234 | 0.016234 | 0.016234 | 0.0 | 0.00 Modify | 844.43 | 844.43 | 844.43 | 0.0 | 30.96 Other | | 0.1478 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49086e+06 ave 6.49086e+06 max 6.49086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490865 Ave neighs/atom = 811.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.751861748641, Press = -30.3913691464704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -1577585.2 -68410.569 -1583939.8 -68686.131 266.51296 266.51296 47405.712 47405.712 -36382.021 -36864.083 69000 -1577598.7 -68411.154 -1583904.3 -68684.589 264.45619 264.45619 47400.85 47400.85 1241.5495 1258.0001 Loop time of 2714.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 754.033 hours/ns, 0.368 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1874.7 | 1874.7 | 1874.7 | 0.0 | 69.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37521 | 0.37521 | 0.37521 | 0.0 | 0.01 Output | 0.0071681 | 0.0071681 | 0.0071681 | 0.0 | 0.00 Modify | 839.25 | 839.25 | 839.25 | 0.0 | 30.92 Other | | 0.1586 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49091e+06 ave 6.49091e+06 max 6.49091e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490912 Ave neighs/atom = 811.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.748233661606, Press = -25.7658235773975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -1577598.7 -68411.154 -1583904.3 -68684.589 264.45619 264.45619 47400.85 47400.85 1241.5495 1258.0001 70000 -1577486.4 -68406.286 -1583864.3 -68682.856 267.48806 267.48806 47401.851 47401.851 1500.7312 1520.6159 Loop time of 2728.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 757.998 hours/ns, 0.366 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1884.8 | 1884.8 | 1884.8 | 0.0 | 69.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34497 | 0.34497 | 0.34497 | 0.0 | 0.01 Output | 0.0053711 | 0.0053711 | 0.0053711 | 0.0 | 0.00 Modify | 843.57 | 843.57 | 843.57 | 0.0 | 30.91 Other | | 0.1113 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49208e+06 ave 6.49208e+06 max 6.49208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492075 Ave neighs/atom = 811.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.761831130577, Press = -27.3205734589195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -1577486.4 -68406.286 -1583864.3 -68682.856 267.48806 267.48806 47401.851 47401.851 1500.7312 1520.6159 71000 -1577539.9 -68408.606 -1583815.4 -68680.737 263.19439 263.19439 47402.716 47402.716 3550.6676 3597.714 Loop time of 2764.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 767.880 hours/ns, 0.362 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1908.8 | 1908.8 | 1908.8 | 0.0 | 69.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39256 | 0.39256 | 0.39256 | 0.0 | 0.01 Output | 0.0060329 | 0.0060329 | 0.0060329 | 0.0 | 0.00 Modify | 855.05 | 855.05 | 855.05 | 0.0 | 30.93 Other | | 0.1316 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4917e+06 ave 6.4917e+06 max 6.4917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491695 Ave neighs/atom = 811.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.77075547956, Press = -26.1892472937479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -1577539.9 -68408.606 -1583815.4 -68680.737 263.19439 263.19439 47402.716 47402.716 3550.6677 3597.714 72000 -1577518.5 -68407.677 -1583833.7 -68681.53 264.85998 264.85998 47406.272 47406.272 1025.6248 1039.2144 Loop time of 2747.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 763.327 hours/ns, 0.364 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1857.4 | 1857.4 | 1857.4 | 0.0 | 67.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42831 | 0.42831 | 0.42831 | 0.0 | 0.02 Output | 0.0025649 | 0.0025649 | 0.0025649 | 0.0 | 0.00 Modify | 890.05 | 890.05 | 890.05 | 0.0 | 32.39 Other | | 0.1434 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49158e+06 ave 6.49158e+06 max 6.49158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491575 Ave neighs/atom = 811.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.77332602009, Press = -7.61439283074733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -1577518.5 -68407.677 -1583833.7 -68681.53 264.85998 264.85998 47406.272 47406.272 1025.6248 1039.2144 73000 -1577525.4 -68407.975 -1583835.4 -68681.601 264.64138 264.64138 47404.184 47404.184 6067.36 6147.7525 Loop time of 2717.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 754.730 hours/ns, 0.368 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1835.8 | 1835.8 | 1835.8 | 0.0 | 67.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42904 | 0.42904 | 0.42904 | 0.0 | 0.02 Output | 0.0059152 | 0.0059152 | 0.0059152 | 0.0 | 0.00 Modify | 880.6 | 880.6 | 880.6 | 0.0 | 32.41 Other | | 0.1484 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49067e+06 ave 6.49067e+06 max 6.49067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490670 Ave neighs/atom = 811.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.776603803642, Press = -1.08736894786314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -1577525.4 -68407.975 -1583835.4 -68681.601 264.64138 264.64138 47404.184 47404.184 6067.36 6147.7525 74000 -1577500.6 -68406.898 -1583753.6 -68678.055 262.25239 262.25239 47404.3 47404.3 10876.34 11020.452 Loop time of 2746.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 762.915 hours/ns, 0.364 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1847.4 | 1847.4 | 1847.4 | 0.0 | 67.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33764 | 0.33764 | 0.33764 | 0.0 | 0.01 Output | 0.0061262 | 0.0061262 | 0.0061262 | 0.0 | 0.00 Modify | 898.63 | 898.63 | 898.63 | 0.0 | 32.72 Other | | 0.075 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49126e+06 ave 6.49126e+06 max 6.49126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491258 Ave neighs/atom = 811.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.789001389009, Press = 1.69178982838819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -1577500.6 -68406.898 -1583753.6 -68678.055 262.25239 262.25239 47404.3 47404.3 10876.34 11020.452 75000 -1577529 -68408.131 -1583887.5 -68683.864 266.679 266.679 47403.403 47403.403 -19949.412 -20213.742 Loop time of 2752.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 764.697 hours/ns, 0.363 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1860.7 | 1860.7 | 1860.7 | 0.0 | 67.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35749 | 0.35749 | 0.35749 | 0.0 | 0.01 Output | 0.010622 | 0.010622 | 0.010622 | 0.0 | 0.00 Modify | 891.74 | 891.74 | 891.74 | 0.0 | 32.39 Other | | 0.1174 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49139e+06 ave 6.49139e+06 max 6.49139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491393 Ave neighs/atom = 811.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.790565794202, Press = 6.98882933759821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -1577529 -68408.131 -1583887.5 -68683.864 266.679 266.679 47403.403 47403.403 -19949.412 -20213.742 76000 -1577546 -68408.867 -1583768.1 -68678.685 260.95802 260.95802 47403.232 47403.232 9918.1115 10049.526 Loop time of 2769.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 769.183 hours/ns, 0.361 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1873.1 | 1873.1 | 1873.1 | 0.0 | 67.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41932 | 0.41932 | 0.41932 | 0.0 | 0.02 Output | 0.0074191 | 0.0074191 | 0.0074191 | 0.0 | 0.00 Modify | 895.34 | 895.34 | 895.34 | 0.0 | 32.33 Other | | 0.1515 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49155e+06 ave 6.49155e+06 max 6.49155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491547 Ave neighs/atom = 811.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.809629895487, Press = 1.27704388598324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -1577546 -68408.867 -1583768.1 -68678.685 260.95802 260.95802 47403.232 47403.232 9918.1115 10049.526 77000 -1577525.5 -68407.979 -1583882.1 -68683.627 266.59693 266.59693 47391.741 47391.741 17787.777 18023.465 Loop time of 2772.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 770.138 hours/ns, 0.361 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1873.5 | 1873.5 | 1873.5 | 0.0 | 67.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40568 | 0.40568 | 0.40568 | 0.0 | 0.01 Output | 0.0072169 | 0.0072169 | 0.0072169 | 0.0 | 0.00 Modify | 898.47 | 898.47 | 898.47 | 0.0 | 32.41 Other | | 0.1476 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49149e+06 ave 6.49149e+06 max 6.49149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491488 Ave neighs/atom = 811.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.813967550315, Press = 2.3751647359521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -1577525.5 -68407.979 -1583882.1 -68683.627 266.59693 266.59693 47391.741 47391.741 17787.777 18023.465 78000 -1577471.4 -68405.633 -1583775.6 -68679.011 264.40054 264.40054 47391.089 47391.089 19087.247 19340.153 Loop time of 2793.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 776.001 hours/ns, 0.358 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1893.1 | 1893.1 | 1893.1 | 0.0 | 67.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40231 | 0.40231 | 0.40231 | 0.0 | 0.01 Output | 0.008131 | 0.008131 | 0.008131 | 0.0 | 0.00 Modify | 900.01 | 900.01 | 900.01 | 0.0 | 32.22 Other | | 0.09108 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49281e+06 ave 6.49281e+06 max 6.49281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492807 Ave neighs/atom = 811.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.81987663338, Press = -0.00719882514799351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -1577471.4 -68405.633 -1583775.6 -68679.011 264.40054 264.40054 47391.089 47391.089 19087.247 19340.153 79000 -1577583.7 -68410.502 -1583889.1 -68683.933 264.45187 264.45187 47394.621 47394.621 633.82136 642.21949 Loop time of 2795.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 776.439 hours/ns, 0.358 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1886.1 | 1886.1 | 1886.1 | 0.0 | 67.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47104 | 0.47104 | 0.47104 | 0.0 | 0.02 Output | 0.0059609 | 0.0059609 | 0.0059609 | 0.0 | 0.00 Modify | 908.46 | 908.46 | 908.46 | 0.0 | 32.50 Other | | 0.1431 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49348e+06 ave 6.49348e+06 max 6.49348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493484 Ave neighs/atom = 811.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.823601873458, Press = 6.9103116711478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -1577583.7 -68410.502 -1583889.1 -68683.933 264.45187 264.45187 47394.621 47394.621 633.82136 642.2195 80000 -1577473.7 -68405.733 -1583853 -68682.365 267.54836 267.54836 47394.633 47394.633 16596.039 16815.936 Loop time of 2784.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 773.503 hours/ns, 0.359 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1875.2 | 1875.2 | 1875.2 | 0.0 | 67.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42165 | 0.42165 | 0.42165 | 0.0 | 0.02 Output | 0.008014 | 0.008014 | 0.008014 | 0.0 | 0.00 Modify | 908.88 | 908.88 | 908.88 | 0.0 | 32.64 Other | | 0.08799 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49233e+06 ave 6.49233e+06 max 6.49233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492334 Ave neighs/atom = 811.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.826011693705, Press = 8.06169780027424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -1577473.7 -68405.733 -1583853 -68682.365 267.54836 267.54836 47394.633 47394.633 16596.039 16815.936 81000 -1577609.2 -68411.607 -1583939.2 -68686.103 265.48255 265.48255 47395.526 47395.526 9431.079 9556.0408 Loop time of 2796.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 776.941 hours/ns, 0.358 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1884.5 | 1884.5 | 1884.5 | 0.0 | 67.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31531 | 0.31531 | 0.31531 | 0.0 | 0.01 Output | 0.0086319 | 0.0086319 | 0.0086319 | 0.0 | 0.00 Modify | 912.02 | 912.02 | 912.02 | 0.0 | 32.61 Other | | 0.1012 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49227e+06 ave 6.49227e+06 max 6.49227e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492271 Ave neighs/atom = 811.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.832224963947, Press = 11.3461994503312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -1577609.2 -68411.607 -1583939.2 -68686.103 265.48255 265.48255 47395.526 47395.526 9431.079 9556.0408 82000 -1577595.3 -68411.008 -1583919.7 -68685.258 265.24487 265.24487 47402.738 47402.738 -4383.0606 -4441.1362 Loop time of 2663.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 739.915 hours/ns, 0.375 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1787.2 | 1787.2 | 1787.2 | 0.0 | 67.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41045 | 0.41045 | 0.41045 | 0.0 | 0.02 Output | 0.017587 | 0.017587 | 0.017587 | 0.0 | 0.00 Modify | 875.96 | 875.96 | 875.96 | 0.0 | 32.89 Other | | 0.1259 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49245e+06 ave 6.49245e+06 max 6.49245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492447 Ave neighs/atom = 811.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.834754365699, Press = -0.0590436770969025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -1577595.3 -68411.008 -1583919.7 -68685.258 265.24487 265.24487 47402.738 47402.738 -4383.0606 -4441.1362 83000 -1577675.9 -68414.502 -1583977.8 -68687.779 264.30342 264.30342 47398.487 47398.487 9496.4353 9622.263 Loop time of 2323.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 645.472 hours/ns, 0.430 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1538.6 | 1538.6 | 1538.6 | 0.0 | 66.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30873 | 0.30873 | 0.30873 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 784.72 | 784.72 | 784.72 | 0.0 | 33.77 Other | | 0.06855 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49174e+06 ave 6.49174e+06 max 6.49174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491743 Ave neighs/atom = 811.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.814146314371, Press = -7.92517043598137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -1577675.9 -68414.502 -1583977.8 -68687.779 264.30342 264.30342 47398.487 47398.487 9496.4353 9622.263 84000 -1577613.8 -68411.808 -1583923.3 -68685.416 264.62315 264.62315 47398.791 47398.791 22391.75 22688.441 Loop time of 2334.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 648.542 hours/ns, 0.428 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1545.2 | 1545.2 | 1545.2 | 0.0 | 66.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32993 | 0.32993 | 0.32993 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 789.2 | 789.2 | 789.2 | 0.0 | 33.80 Other | | 0.06458 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49194e+06 ave 6.49194e+06 max 6.49194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491937 Ave neighs/atom = 811.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.803004151664, Press = -1.11495755155867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -1577613.8 -68411.808 -1583923.3 -68685.416 264.62315 264.62315 47398.791 47398.791 22391.75 22688.441 85000 -1577561.5 -68409.54 -1583933.7 -68685.867 267.25269 267.25269 47402.827 47402.827 -4264.5505 -4321.0558 Loop time of 2346.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 651.824 hours/ns, 0.426 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1551.8 | 1551.8 | 1551.8 | 0.0 | 66.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29233 | 0.29233 | 0.29233 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 794.45 | 794.45 | 794.45 | 0.0 | 33.86 Other | | 0.0652 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4921e+06 ave 6.4921e+06 max 6.4921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492099 Ave neighs/atom = 811.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.79253447458, Press = -7.09492021577262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -1577561.5 -68409.54 -1583933.7 -68685.867 267.25269 267.25269 47402.827 47402.827 -4264.5505 -4321.0558 86000 -1577557.3 -68409.359 -1583825.3 -68681.167 262.88231 262.88231 47402.458 47402.458 -2567.8557 -2601.8798 Loop time of 2354.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 653.986 hours/ns, 0.425 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1555.8 | 1555.8 | 1555.8 | 0.0 | 66.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33368 | 0.33368 | 0.33368 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 798.1 | 798.1 | 798.1 | 0.0 | 33.90 Other | | 0.08232 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49145e+06 ave 6.49145e+06 max 6.49145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491453 Ave neighs/atom = 811.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.799587912208, Press = -7.39336496216173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -1577557.3 -68409.359 -1583825.3 -68681.167 262.88231 262.88231 47402.458 47402.458 -2567.8557 -2601.8798 87000 -1577477.7 -68405.905 -1583826.5 -68681.218 266.27216 266.27216 47407.066 47407.066 -17403.191 -17633.783 Loop time of 2362.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.321 hours/ns, 0.423 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1561.4 | 1561.4 | 1561.4 | 0.0 | 66.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32749 | 0.32749 | 0.32749 | 0.0 | 0.01 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 800.93 | 800.93 | 800.93 | 0.0 | 33.90 Other | | 0.07801 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49164e+06 ave 6.49164e+06 max 6.49164e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491636 Ave neighs/atom = 811.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.810688996284, Press = -5.08087227246588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -1577477.7 -68405.905 -1583826.5 -68681.218 266.27216 266.27216 47407.066 47407.066 -17403.191 -17633.783 88000 -1577403.9 -68402.708 -1583785.1 -68679.421 267.62678 267.62678 47392.447 47392.447 18172.274 18413.057 Loop time of 2339.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 649.965 hours/ns, 0.427 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1552.9 | 1552.9 | 1552.9 | 0.0 | 66.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29107 | 0.29107 | 0.29107 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 786.65 | 786.65 | 786.65 | 0.0 | 33.62 Other | | 0.06541 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49092e+06 ave 6.49092e+06 max 6.49092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490920 Ave neighs/atom = 811.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.81118296775, Press = -4.69284883821608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -1577403.9 -68402.708 -1583785.1 -68679.421 267.62678 267.62678 47392.447 47392.447 18172.274 18413.057 89000 -1577518.2 -68407.664 -1583851 -68682.279 265.59665 265.59665 47400.891 47400.891 743.47014 753.32112 Loop time of 2360.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.672 hours/ns, 0.424 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1563.9 | 1563.9 | 1563.9 | 0.0 | 66.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33223 | 0.33223 | 0.33223 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 796.14 | 796.14 | 796.14 | 0.0 | 33.73 Other | | 0.06565 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4932e+06 ave 6.4932e+06 max 6.4932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493199 Ave neighs/atom = 811.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.82565022278, Press = -2.92374374553657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -1577518.2 -68407.664 -1583851 -68682.279 265.59665 265.59665 47400.891 47400.891 743.47014 753.32112 90000 -1577572.2 -68410.005 -1583884.5 -68683.733 264.73997 264.73997 47403.886 47403.886 16173.008 16387.301 Loop time of 2361.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.024 hours/ns, 0.423 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1558.2 | 1558.2 | 1558.2 | 0.0 | 65.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35795 | 0.35795 | 0.35795 | 0.0 | 0.02 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 803.09 | 803.09 | 803.09 | 0.0 | 34.00 Other | | 0.0772 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4917e+06 ave 6.4917e+06 max 6.4917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491703 Ave neighs/atom = 811.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.831179788933, Press = -13.1999454919053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -1577572.2 -68410.005 -1583884.5 -68683.733 264.73997 264.73997 47403.886 47403.886 16173.008 16387.301 91000 -1577541.4 -68408.671 -1583876.7 -68683.393 265.7008 265.7008 47402.788 47402.788 -872.91771 -884.48387 Loop time of 2340.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.159 hours/ns, 0.427 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1543.7 | 1543.7 | 1543.7 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26528 | 0.26528 | 0.26528 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 796.55 | 796.55 | 796.55 | 0.0 | 34.03 Other | | 0.0766 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49128e+06 ave 6.49128e+06 max 6.49128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491285 Ave neighs/atom = 811.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.83359247364, Press = -13.0893320127597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -1577541.4 -68408.671 -1583876.7 -68683.393 265.7008 265.7008 47402.788 47402.788 -872.91771 -884.48387 92000 -1577595.3 -68411.006 -1583857.5 -68682.561 262.63733 262.63733 47401.68 47401.68 4554.6341 4614.983 Loop time of 2380.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 661.210 hours/ns, 0.420 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1571.5 | 1571.5 | 1571.5 | 0.0 | 66.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29086 | 0.29086 | 0.29086 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 808.51 | 808.51 | 808.51 | 0.0 | 33.97 Other | | 0.09187 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49153e+06 ave 6.49153e+06 max 6.49153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491533 Ave neighs/atom = 811.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.855684028932, Press = -14.0766264209011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -1577595.3 -68411.006 -1583857.5 -68682.561 262.63733 262.63733 47401.68 47401.68 4554.6341 4614.983 93000 -1577499.9 -68406.869 -1583782.4 -68679.303 263.48829 263.48829 47407.036 47407.036 -3652.4032 -3700.7976 Loop time of 2372.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.154 hours/ns, 0.421 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1576.5 | 1576.5 | 1576.5 | 0.0 | 66.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29576 | 0.29576 | 0.29576 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 796.06 | 796.06 | 796.06 | 0.0 | 33.55 Other | | 0.08343 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49135e+06 ave 6.49135e+06 max 6.49135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491351 Ave neighs/atom = 811.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.858933475228, Press = -15.87558279713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -1577499.9 -68406.869 -1583782.4 -68679.303 263.48829 263.48829 47407.036 47407.036 -3652.4032 -3700.7976 94000 -1577472.9 -68405.7 -1583779.4 -68679.176 264.49542 264.49542 47396.58 47396.58 -15249.252 -15451.305 Loop time of 2424.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 673.457 hours/ns, 0.412 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1600.3 | 1600.3 | 1600.3 | 0.0 | 66.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35756 | 0.35756 | 0.35756 | 0.0 | 0.01 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 823.77 | 823.77 | 823.77 | 0.0 | 33.98 Other | | 0.06498 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49134e+06 ave 6.49134e+06 max 6.49134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491342 Ave neighs/atom = 811.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.863507852348, Press = -16.9924774799384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -1577472.9 -68405.7 -1583779.4 -68679.176 264.49542 264.49542 47396.58 47396.58 -15249.252 -15451.305 95000 -1577543.5 -68408.76 -1583827.4 -68681.257 263.54907 263.54907 47391.412 47391.412 12704.372 12872.705 Loop time of 2416.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 671.183 hours/ns, 0.414 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1597.1 | 1597.1 | 1597.1 | 0.0 | 66.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30499 | 0.30499 | 0.30499 | 0.0 | 0.01 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 818.73 | 818.73 | 818.73 | 0.0 | 33.88 Other | | 0.07824 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49224e+06 ave 6.49224e+06 max 6.49224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492244 Ave neighs/atom = 811.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.873672405606, Press = -17.4665638037575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -1577543.5 -68408.76 -1583827.4 -68681.257 263.54907 263.54907 47391.412 47391.412 12704.372 12872.705 96000 -1577657 -68413.68 -1583921.8 -68685.348 262.74709 262.74709 47409.019 47409.019 -15932.568 -16143.675 Loop time of 2420.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 672.234 hours/ns, 0.413 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1601.5 | 1601.5 | 1601.5 | 0.0 | 66.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33738 | 0.33738 | 0.33738 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 818.11 | 818.11 | 818.11 | 0.0 | 33.81 Other | | 0.07851 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49314e+06 ave 6.49314e+06 max 6.49314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493140 Ave neighs/atom = 811.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.873775736002, Press = -17.512861112622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -1577657 -68413.68 -1583921.8 -68685.348 262.74709 262.74709 47409.019 47409.019 -15932.568 -16143.675 97000 -1577583.5 -68410.496 -1583921.7 -68685.345 265.82315 265.82315 47407.18 47407.18 -8346.3029 -8456.8915 Loop time of 2398.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 666.328 hours/ns, 0.417 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1585.3 | 1585.3 | 1585.3 | 0.0 | 66.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31022 | 0.31022 | 0.31022 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 813.1 | 813.1 | 813.1 | 0.0 | 33.90 Other | | 0.06575 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49077e+06 ave 6.49077e+06 max 6.49077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490766 Ave neighs/atom = 811.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.853275032525, Press = -20.8985967076547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -1577583.5 -68410.496 -1583921.7 -68685.345 265.82315 265.82315 47407.18 47407.18 -8346.3029 -8456.8915 98000 -1577633.4 -68412.66 -1583935.6 -68685.95 264.31573 264.31573 47400.39 47400.39 1072.7737 1086.988 Loop time of 2419.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 672.097 hours/ns, 0.413 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1602.6 | 1602.6 | 1602.6 | 0.0 | 66.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3031 | 0.3031 | 0.3031 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 816.59 | 816.59 | 816.59 | 0.0 | 33.75 Other | | 0.07889 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49081e+06 ave 6.49081e+06 max 6.49081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490809 Ave neighs/atom = 811.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.850317769884, Press = -25.464225548498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -1577633.4 -68412.66 -1583935.6 -68685.95 264.31573 264.31573 47400.39 47400.39 1072.7737 1086.988 99000 -1577389.6 -68402.087 -1583850.1 -68682.242 270.95565 270.95565 47402.232 47402.232 17346.246 17576.084 Loop time of 2422.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 673.044 hours/ns, 0.413 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1602.3 | 1602.3 | 1602.3 | 0.0 | 66.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28917 | 0.28917 | 0.28917 | 0.0 | 0.01 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 820.28 | 820.28 | 820.28 | 0.0 | 33.85 Other | | 0.06562 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4914e+06 ave 6.4914e+06 max 6.4914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491398 Ave neighs/atom = 811.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.852195693153, Press = -28.4450387478524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -1577389.6 -68402.087 -1583850.1 -68682.242 270.95565 270.95565 47402.232 47402.232 17346.246 17576.084 100000 -1577520 -68407.743 -1583862.2 -68682.763 265.98905 265.98905 47407.045 47407.045 23437.167 23747.709 Loop time of 2436.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 676.798 hours/ns, 0.410 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1603.1 | 1603.1 | 1603.1 | 0.0 | 65.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3291 | 0.3291 | 0.3291 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 833 | 833 | 833 | 0.0 | 34.19 Other | | 0.07717 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49142e+06 ave 6.49142e+06 max 6.49142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491424 Ave neighs/atom = 811.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.869976372913, Press = -25.6165311658145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -1577520 -68407.743 -1583862.2 -68682.763 265.98905 265.98905 47407.045 47407.045 23437.167 23747.709 101000 -1577465.3 -68405.368 -1583792.7 -68679.751 265.37343 265.37343 47399.206 47399.206 3677.1718 3725.8943 Loop time of 2437.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 677.099 hours/ns, 0.410 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1608.3 | 1608.3 | 1608.3 | 0.0 | 65.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27424 | 0.27424 | 0.27424 | 0.0 | 0.01 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 828.86 | 828.86 | 828.86 | 0.0 | 34.00 Other | | 0.09234 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4909e+06 ave 6.4909e+06 max 6.4909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490905 Ave neighs/atom = 811.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.869952470898, Press = -24.6545964693681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -1577465.3 -68405.368 -1583792.7 -68679.751 265.37343 265.37343 47399.206 47399.206 3677.1718 3725.8943 102000 -1577452 -68404.794 -1583766.9 -68678.631 264.84518 264.84518 47403.205 47403.205 -10130.383 -10264.61 Loop time of 2451.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 680.854 hours/ns, 0.408 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1623.8 | 1623.8 | 1623.8 | 0.0 | 66.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29103 | 0.29103 | 0.29103 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 826.9 | 826.9 | 826.9 | 0.0 | 33.74 Other | | 0.07867 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49187e+06 ave 6.49187e+06 max 6.49187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491867 Ave neighs/atom = 811.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.877809654325, Press = -26.6332822524871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -1577452 -68404.794 -1583766.9 -68678.631 264.84518 264.84518 47403.205 47403.205 -10130.383 -10264.61 103000 -1577517.9 -68407.65 -1583878.8 -68683.484 266.77621 266.77621 47404.554 47404.554 21854.686 22144.26 Loop time of 2427.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 674.264 hours/ns, 0.412 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1600.9 | 1600.9 | 1600.9 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29873 | 0.29873 | 0.29873 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 826.04 | 826.04 | 826.04 | 0.0 | 34.03 Other | | 0.07924 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49162e+06 ave 6.49162e+06 max 6.49162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491618 Ave neighs/atom = 811.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.879011497933, Press = -16.756194018918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -1577517.9 -68407.65 -1583878.8 -68683.484 266.77621 266.77621 47404.554 47404.554 21854.686 22144.26 104000 -1577565.8 -68409.728 -1583883.8 -68683.703 264.97928 264.97928 47402.397 47402.397 9250.1757 9372.7405 Loop time of 2371.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 658.664 hours/ns, 0.422 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1564.2 | 1564.2 | 1564.2 | 0.0 | 65.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30154 | 0.30154 | 0.30154 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 806.64 | 806.64 | 806.64 | 0.0 | 34.02 Other | | 0.07889 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49111e+06 ave 6.49111e+06 max 6.49111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491109 Ave neighs/atom = 811.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.863291159704, Press = -16.2209171679701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -1577565.8 -68409.728 -1583883.8 -68683.703 264.97928 264.97928 47402.397 47402.397 9250.1757 9372.7405 105000 -1577496.8 -68406.736 -1583844.1 -68681.979 266.2052 266.2052 47397.995 47397.995 5583.1556 5657.1324 Loop time of 2438.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 677.486 hours/ns, 0.410 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1606 | 1606 | 1606 | 0.0 | 65.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36363 | 0.36363 | 0.36363 | 0.0 | 0.01 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 832.54 | 832.54 | 832.54 | 0.0 | 34.14 Other | | 0.066 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49157e+06 ave 6.49157e+06 max 6.49157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491567 Ave neighs/atom = 811.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.866412630352, Press = -9.06891899373382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -1577496.8 -68406.736 -1583844.1 -68681.979 266.2052 266.2052 47397.995 47397.995 5583.1556 5657.1324 106000 -1577573.5 -68410.062 -1583891.5 -68684.038 264.97916 264.97916 47399.353 47399.353 10142.296 10276.681 Loop time of 2495.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 693.094 hours/ns, 0.401 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1644.6 | 1644.6 | 1644.6 | 0.0 | 65.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35809 | 0.35809 | 0.35809 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 850.07 | 850.07 | 850.07 | 0.0 | 34.07 Other | | 0.1042 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49196e+06 ave 6.49196e+06 max 6.49196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491957 Ave neighs/atom = 811.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.871343192002, Press = -12.6497929691758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -1577573.5 -68410.062 -1583891.5 -68684.038 264.97916 264.97916 47399.353 47399.353 10142.296 10276.681 107000 -1577543.8 -68408.771 -1583887.7 -68683.872 266.06722 266.06722 47396.866 47396.866 26307.917 26656.497 Loop time of 2456.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 682.367 hours/ns, 0.407 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1620.7 | 1620.7 | 1620.7 | 0.0 | 65.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28076 | 0.28076 | 0.28076 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 835.44 | 835.44 | 835.44 | 0.0 | 34.01 Other | | 0.06597 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4921e+06 ave 6.4921e+06 max 6.4921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492096 Ave neighs/atom = 811.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.882278553445, Press = -13.8154906950209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -1577543.8 -68408.771 -1583887.7 -68683.872 266.06722 266.06722 47396.866 47396.866 26307.917 26656.497 108000 -1577520.6 -68407.765 -1583821.3 -68680.991 264.2534 264.2534 47400.588 47400.588 -8971.6209 -9090.4948 Loop time of 2501.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 694.800 hours/ns, 0.400 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1647.8 | 1647.8 | 1647.8 | 0.0 | 65.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26227 | 0.26227 | 0.26227 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 853.13 | 853.13 | 853.13 | 0.0 | 34.11 Other | | 0.07895 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49191e+06 ave 6.49191e+06 max 6.49191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491912 Ave neighs/atom = 811.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.881037835041, Press = -10.349590937315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -1577520.6 -68407.765 -1583821.3 -68680.991 264.2534 264.2534 47400.588 47400.588 -8971.6209 -9090.4948 109000 -1577557 -68409.346 -1583934.6 -68685.906 267.47784 267.47784 47408.513 47408.513 5402.6231 5474.2078 Loop time of 2520.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 700.271 hours/ns, 0.397 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1656 | 1656 | 1656 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34378 | 0.34378 | 0.34378 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 864.57 | 864.57 | 864.57 | 0.0 | 34.30 Other | | 0.09304 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4919e+06 ave 6.4919e+06 max 6.4919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491895 Ave neighs/atom = 811.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.888693106546, Press = -5.2181864174955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -1577557 -68409.346 -1583934.6 -68685.906 267.47784 267.47784 47408.513 47408.513 5402.6231 5474.2078 110000 -1577517.1 -68407.615 -1583805.6 -68680.311 263.74201 263.74201 47400.2 47400.2 28413.037 28789.51 Loop time of 2518.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 699.548 hours/ns, 0.397 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1660.2 | 1660.2 | 1660.2 | 0.0 | 65.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31764 | 0.31764 | 0.31764 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 857.82 | 857.82 | 857.82 | 0.0 | 34.06 Other | | 0.06627 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49071e+06 ave 6.49071e+06 max 6.49071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490710 Ave neighs/atom = 811.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.886691357742, Press = 0.966749658518583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -1577517.1 -68407.615 -1583805.6 -68680.311 263.74201 263.74201 47400.2 47400.2 28413.037 28789.51 111000 -1577580.2 -68410.353 -1583888.9 -68683.924 264.58834 264.58834 47400.833 47400.833 -3037.5412 -3077.7886 Loop time of 2534.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 704.083 hours/ns, 0.395 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1669.7 | 1669.7 | 1669.7 | 0.0 | 65.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29613 | 0.29613 | 0.29613 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 864.59 | 864.59 | 864.59 | 0.0 | 34.11 Other | | 0.09354 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49169e+06 ave 6.49169e+06 max 6.49169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491689 Ave neighs/atom = 811.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.889241801463, Press = -2.0690458251513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -1577580.2 -68410.353 -1583888.9 -68683.924 264.58834 264.58834 47400.833 47400.833 -3037.5412 -3077.7886 112000 -1577509.6 -68407.291 -1583855.4 -68682.468 266.14103 266.14103 47390.009 47390.009 6443.6854 6529.0642 Loop time of 2552.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 708.997 hours/ns, 0.392 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1687.7 | 1687.7 | 1687.7 | 0.0 | 66.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30922 | 0.30922 | 0.30922 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 864.27 | 864.27 | 864.27 | 0.0 | 33.86 Other | | 0.06829 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49164e+06 ave 6.49164e+06 max 6.49164e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491640 Ave neighs/atom = 811.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.89093537164, Press = 1.08309581890338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -1577509.6 -68407.291 -1583855.4 -68682.468 266.14103 266.14103 47390.009 47390.009 6443.6854 6529.0642 113000 -1577593.8 -68410.939 -1583874.3 -68683.29 263.4072 263.4072 47403.697 47403.697 -12904.374 -13075.357 Loop time of 2547.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 707.641 hours/ns, 0.393 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1679 | 1679 | 1679 | 0.0 | 65.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37902 | 0.37902 | 0.37902 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 868 | 868 | 868 | 0.0 | 34.07 Other | | 0.09633 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49315e+06 ave 6.49315e+06 max 6.49315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493148 Ave neighs/atom = 811.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.892801042832, Press = 1.86357143405123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -1577593.8 -68410.939 -1583874.3 -68683.29 263.4072 263.4072 47403.697 47403.697 -12904.374 -13075.357 114000 -1577499.3 -68406.842 -1583846.2 -68682.072 266.19228 266.19228 47405.506 47405.506 -45.909688 -46.517992 Loop time of 2561.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 711.623 hours/ns, 0.390 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1687.5 | 1687.5 | 1687.5 | 0.0 | 65.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34912 | 0.34912 | 0.34912 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 873.96 | 873.96 | 873.96 | 0.0 | 34.11 Other | | 0.06702 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49143e+06 ave 6.49143e+06 max 6.49143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491430 Ave neighs/atom = 811.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.892631707921, Press = 8.23685917120964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -1577499.3 -68406.842 -1583846.2 -68682.072 266.19228 266.19228 47405.506 47405.506 -45.909686 -46.51799 115000 -1577538.2 -68408.53 -1583843.4 -68681.949 264.44052 264.44052 47410.393 47410.393 -7877.0405 -7981.4113 Loop time of 2582.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 717.373 hours/ns, 0.387 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1700.3 | 1700.3 | 1700.3 | 0.0 | 65.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32567 | 0.32567 | 0.32567 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 881.84 | 881.84 | 881.84 | 0.0 | 34.15 Other | | 0.07942 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49093e+06 ave 6.49093e+06 max 6.49093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490929 Ave neighs/atom = 811.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.896304594301, Press = 10.6652919578401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -1577538.2 -68408.53 -1583843.4 -68681.949 264.44052 264.44052 47410.393 47410.393 -7877.0405 -7981.4113 116000 -1577683.8 -68414.845 -1584018.5 -68689.542 265.67678 265.67678 47405.51 47405.51 2088.2855 2115.9553 Loop time of 2574.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 715.067 hours/ns, 0.388 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1697.5 | 1697.5 | 1697.5 | 0.0 | 65.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32608 | 0.32608 | 0.32608 | 0.0 | 0.01 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 876.32 | 876.32 | 876.32 | 0.0 | 34.04 Other | | 0.08063 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49017e+06 ave 6.49017e+06 max 6.49017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490169 Ave neighs/atom = 811.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.90268062377, Press = 6.7671078109018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -1577683.8 -68414.845 -1584018.5 -68689.542 265.67678 265.67678 47405.51 47405.51 2088.2855 2115.9553 117000 -1577603.3 -68411.354 -1583882 -68683.623 263.32837 263.32837 47394.723 47394.723 5366.9872 5438.0998 Loop time of 2575.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 715.469 hours/ns, 0.388 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1696.7 | 1696.7 | 1696.7 | 0.0 | 65.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30462 | 0.30462 | 0.30462 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 878.57 | 878.57 | 878.57 | 0.0 | 34.11 Other | | 0.06904 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49085e+06 ave 6.49085e+06 max 6.49085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490848 Ave neighs/atom = 811.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.89505100226, Press = 10.0030998159399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -1577603.3 -68411.354 -1583882 -68683.623 263.32837 263.32837 47394.723 47394.723 5366.9873 5438.0998 118000 -1577545.4 -68408.844 -1583825.5 -68681.172 263.38502 263.38502 47405.047 47405.047 17069.839 17296.014 Loop time of 2564.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 712.356 hours/ns, 0.390 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1687.3 | 1687.3 | 1687.3 | 0.0 | 65.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26534 | 0.26534 | 0.26534 | 0.0 | 0.01 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 876.84 | 876.84 | 876.84 | 0.0 | 34.19 Other | | 0.08299 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49199e+06 ave 6.49199e+06 max 6.49199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491989 Ave neighs/atom = 811.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.888595529457, Press = 10.934702667525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -1577545.4 -68408.844 -1583825.5 -68681.172 263.38502 263.38502 47405.047 47405.047 17069.839 17296.014 119000 -1577549.9 -68409.036 -1583903.9 -68684.574 266.48983 266.48983 47401.924 47401.924 13355.414 13532.373 Loop time of 2596.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 721.298 hours/ns, 0.385 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1707.5 | 1707.5 | 1707.5 | 0.0 | 65.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.361 | 0.361 | 0.361 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 888.73 | 888.73 | 888.73 | 0.0 | 34.23 Other | | 0.06796 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49068e+06 ave 6.49068e+06 max 6.49068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490677 Ave neighs/atom = 811.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.8903957443, Press = 5.13570251451001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -1577549.9 -68409.036 -1583903.9 -68684.574 266.48983 266.48983 47401.924 47401.924 13355.414 13532.373 120000 -1577516.3 -68407.582 -1583825.1 -68681.157 264.59179 264.59179 47403.368 47403.368 -10536.372 -10675.979 Loop time of 2597.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 721.618 hours/ns, 0.385 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1708 | 1708 | 1708 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30135 | 0.30135 | 0.30135 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 889.48 | 889.48 | 889.48 | 0.0 | 34.24 Other | | 0.06846 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49114e+06 ave 6.49114e+06 max 6.49114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491140 Ave neighs/atom = 811.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.886437061379, Press = 0.697791790138702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -1577516.3 -68407.582 -1583825.1 -68681.157 264.59179 264.59179 47403.368 47403.368 -10536.372 -10675.979 121000 -1577449.4 -68404.68 -1583722.6 -68676.71 263.09818 263.09818 47402.211 47402.211 5247.3553 5316.8827 Loop time of 2595.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 721.011 hours/ns, 0.385 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1703.2 | 1703.2 | 1703.2 | 0.0 | 65.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29354 | 0.29354 | 0.29354 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 892.13 | 892.13 | 892.13 | 0.0 | 34.37 Other | | 0.06797 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49102e+06 ave 6.49102e+06 max 6.49102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491025 Ave neighs/atom = 811.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.89823470012, Press = -2.42990870934602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -1577449.4 -68404.68 -1583722.6 -68676.71 263.09818 263.09818 47402.211 47402.211 5247.3553 5316.8827 122000 -1577588.5 -68410.714 -1583929.9 -68685.7 265.95705 265.95705 47413.38 47413.38 -11872.457 -12029.767 Loop time of 2611.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 725.382 hours/ns, 0.383 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1720.8 | 1720.8 | 1720.8 | 0.0 | 65.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33656 | 0.33656 | 0.33656 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 890.18 | 890.18 | 890.18 | 0.0 | 34.09 Other | | 0.06792 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49148e+06 ave 6.49148e+06 max 6.49148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491476 Ave neighs/atom = 811.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.900262077271, Press = -4.49148169423534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -1577588.5 -68410.714 -1583929.9 -68685.7 265.95705 265.95705 47413.38 47413.38 -11872.457 -12029.767 123000 -1577521 -68407.784 -1583894.9 -68684.185 267.3241 267.3241 47401.768 47401.768 -8072.6746 -8179.6375 Loop time of 2582.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 717.322 hours/ns, 0.387 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1699 | 1699 | 1699 | 0.0 | 65.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32368 | 0.32368 | 0.32368 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 882.94 | 882.94 | 882.94 | 0.0 | 34.19 Other | | 0.0807 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4899e+06 ave 6.4899e+06 max 6.4899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489901 Ave neighs/atom = 811.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.890007084812, Press = -3.64146332782732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -1577521 -68407.784 -1583894.9 -68684.185 267.3241 267.3241 47401.768 47401.768 -8072.6746 -8179.6375 124000 -1577565.4 -68409.709 -1583871 -68683.145 264.45749 264.45749 47410.577 47410.577 -3753.2471 -3802.9776 Loop time of 2659.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 738.648 hours/ns, 0.376 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1749.8 | 1749.8 | 1749.8 | 0.0 | 65.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32606 | 0.32606 | 0.32606 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 908.88 | 908.88 | 908.88 | 0.0 | 34.18 Other | | 0.08172 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49133e+06 ave 6.49133e+06 max 6.49133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491330 Ave neighs/atom = 811.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.893558479795, Press = 1.9067390547225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -1577565.4 -68409.709 -1583871 -68683.145 264.45749 264.45749 47410.577 47410.577 -3753.2471 -3802.9776 125000 -1577506.5 -68407.155 -1583836 -68681.63 265.46134 265.46134 47408.154 47408.154 19423.57 19680.932 Loop time of 2673.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 742.639 hours/ns, 0.374 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1759.4 | 1759.4 | 1759.4 | 0.0 | 65.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33933 | 0.33933 | 0.33933 | 0.0 | 0.01 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 913.67 | 913.67 | 913.67 | 0.0 | 34.18 Other | | 0.0901 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49046e+06 ave 6.49046e+06 max 6.49046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490463 Ave neighs/atom = 811.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.889693062377, Press = -5.82016708202242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -1577506.5 -68407.155 -1583836 -68681.63 265.46134 265.46134 47408.154 47408.154 19423.57 19680.932 126000 -1577529.5 -68408.151 -1583887.7 -68683.871 266.66557 266.66557 47403.031 47403.031 -10797.639 -10940.707 Loop time of 2688.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 746.715 hours/ns, 0.372 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1762.5 | 1762.5 | 1762.5 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29424 | 0.29424 | 0.29424 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 925.33 | 925.33 | 925.33 | 0.0 | 34.42 Other | | 0.07812 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49052e+06 ave 6.49052e+06 max 6.49052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490521 Ave neighs/atom = 811.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.894357755395, Press = -11.3978712620903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -1577529.5 -68408.151 -1583887.7 -68683.871 266.66557 266.66557 47403.031 47403.031 -10797.639 -10940.707 127000 -1577613.7 -68411.804 -1583898.4 -68684.334 263.58063 263.58063 47397.598 47397.598 5815.217 5892.2686 Loop time of 2693.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 748.311 hours/ns, 0.371 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1774.9 | 1774.9 | 1774.9 | 0.0 | 65.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36068 | 0.36068 | 0.36068 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 918.62 | 918.62 | 918.62 | 0.0 | 34.10 Other | | 0.06951 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49125e+06 ave 6.49125e+06 max 6.49125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491251 Ave neighs/atom = 811.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.896681162453, Press = -14.913952761183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -1577613.7 -68411.804 -1583898.4 -68684.334 263.58063 263.58063 47397.598 47397.598 5815.217 5892.2686 128000 -1577505.5 -68407.114 -1583910.4 -68684.856 268.62234 268.62234 47396.997 47396.997 16490.275 16708.771 Loop time of 2279.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 633.202 hours/ns, 0.439 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1502.9 | 1502.9 | 1502.9 | 0.0 | 65.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26235 | 0.26235 | 0.26235 | 0.0 | 0.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 776.26 | 776.26 | 776.26 | 0.0 | 34.05 Other | | 0.06755 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49175e+06 ave 6.49175e+06 max 6.49175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491751 Ave neighs/atom = 811.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.902749450765, Press = -14.7685919354103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -1577505.5 -68407.114 -1583910.4 -68684.856 268.62234 268.62234 47396.997 47396.997 16490.275 16708.771 129000 -1577567.9 -68409.818 -1583907.2 -68684.715 265.87083 265.87083 47399.856 47399.856 -26289.966 -26638.308 Loop time of 2243.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.039 ns/day, 623.116 hours/ns, 0.446 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1478.4 | 1478.4 | 1478.4 | 0.0 | 65.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26487 | 0.26487 | 0.26487 | 0.0 | 0.01 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 764.53 | 764.53 | 764.53 | 0.0 | 34.08 Other | | 0.06855 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49247e+06 ave 6.49247e+06 max 6.49247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492472 Ave neighs/atom = 811.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.896979617275, Press = -14.487005447519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -1577567.9 -68409.818 -1583907.2 -68684.715 265.87083 265.87083 47399.856 47399.856 -26289.966 -26638.308 130000 -1577572.7 -68410.029 -1583864 -68682.844 263.85667 263.85667 47397.825 47397.825 -8764.4028 -8880.5312 Loop time of 2247.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 624.331 hours/ns, 0.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1482.7 | 1482.7 | 1482.7 | 0.0 | 65.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26636 | 0.26636 | 0.26636 | 0.0 | 0.01 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 764.59 | 764.59 | 764.59 | 0.0 | 34.02 Other | | 0.06967 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49188e+06 ave 6.49188e+06 max 6.49188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491882 Ave neighs/atom = 811.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.891027785862, Press = -11.7744172731554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -1577572.7 -68410.029 -1583864 -68682.844 263.85667 263.85667 47397.825 47397.825 -8764.4028 -8880.5312 131000 -1577370.3 -68401.247 -1583761.5 -68678.399 268.05119 268.05119 47417.248 47417.248 -6797.9433 -6888.016 Loop time of 2259.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 627.674 hours/ns, 0.443 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1492.8 | 1492.8 | 1492.8 | 0.0 | 66.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26397 | 0.26397 | 0.26397 | 0.0 | 0.01 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 766.47 | 766.47 | 766.47 | 0.0 | 33.92 Other | | 0.06862 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49182e+06 ave 6.49182e+06 max 6.49182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491825 Ave neighs/atom = 811.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.898963489106, Press = -12.825453964974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -1577370.3 -68401.247 -1583761.5 -68678.399 268.05119 268.05119 47417.248 47417.248 -6797.9432 -6888.016 132000 -1577555.3 -68409.271 -1583817.1 -68680.809 262.62152 262.62152 47395.576 47395.576 -22658.982 -22959.214 Loop time of 2262.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 628.596 hours/ns, 0.442 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1491.1 | 1491.1 | 1491.1 | 0.0 | 65.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26408 | 0.26408 | 0.26408 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 771.54 | 771.54 | 771.54 | 0.0 | 34.09 Other | | 0.06897 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48962e+06 ave 6.48962e+06 max 6.48962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489622 Ave neighs/atom = 811.203 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 264.903836264565, Press = -6.98311907459588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -1577555.3 -68409.271 -1583817.1 -68680.809 262.62152 262.62152 47395.576 47395.576 -22658.982 -22959.214 133000 -1577562.8 -68409.599 -1583878.1 -68683.455 264.86343 264.86343 47399.31 47399.31 3107.0877 3148.2566 Loop time of 2273.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 631.475 hours/ns, 0.440 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1500.3 | 1500.3 | 1500.3 | 0.0 | 66.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26205 | 0.26205 | 0.26205 | 0.0 | 0.01 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 772.68 | 772.68 | 772.68 | 0.0 | 33.99 Other | | 0.06952 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49272e+06 ave 6.49272e+06 max 6.49272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492716 Ave neighs/atom = 811.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.90295650459, Press = 1.21559199527883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -1577562.8 -68409.599 -1583878.1 -68683.455 264.86343 264.86343 47399.31 47399.31 3107.0877 3148.2566 134000 -1577454.1 -68404.885 -1583855.7 -68682.485 268.48358 268.48358 47398.755 47398.755 8639.4518 8753.9246 Loop time of 2291.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 636.588 hours/ns, 0.436 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1507.4 | 1507.4 | 1507.4 | 0.0 | 65.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26668 | 0.26668 | 0.26668 | 0.0 | 0.01 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 783.96 | 783.96 | 783.96 | 0.0 | 34.21 Other | | 0.06909 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49144e+06 ave 6.49144e+06 max 6.49144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491441 Ave neighs/atom = 811.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.906850923473, Press = 0.30982613684314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -1577454.1 -68404.885 -1583855.7 -68682.485 268.48358 268.48358 47398.755 47398.755 8639.4518 8753.9246 135000 -1577503.8 -68407.04 -1583847.1 -68682.112 266.03901 266.03901 47408.169 47408.169 28173.276 28546.571 Loop time of 2300.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 639.008 hours/ns, 0.435 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1513.1 | 1513.1 | 1513.1 | 0.0 | 65.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26461 | 0.26461 | 0.26461 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 786.98 | 786.98 | 786.98 | 0.0 | 34.21 Other | | 0.06914 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49217e+06 ave 6.49217e+06 max 6.49217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492168 Ave neighs/atom = 811.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.916131601268, Press = -1.05903681516109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -1577503.8 -68407.04 -1583847.1 -68682.112 266.03901 266.03901 47408.169 47408.169 28173.276 28546.571 136000 -1577680.9 -68414.718 -1583976.3 -68687.714 264.03125 264.03125 47403.943 47403.943 14024.65 14210.476 Loop time of 2295.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 637.648 hours/ns, 0.436 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1514.3 | 1514.3 | 1514.3 | 0.0 | 65.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27061 | 0.27061 | 0.27061 | 0.0 | 0.01 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 780.89 | 780.89 | 780.89 | 0.0 | 34.02 Other | | 0.07097 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4907e+06 ave 6.4907e+06 max 6.4907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490702 Ave neighs/atom = 811.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.909216207606, Press = -0.424981280485001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -1577680.9 -68414.718 -1583976.3 -68687.714 264.03125 264.03125 47403.943 47403.943 14024.65 14210.476 137000 -1577586.6 -68410.631 -1583920.4 -68685.289 265.63841 265.63841 47399.642 47399.642 15345.17 15548.494 Loop time of 2310.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 641.785 hours/ns, 0.433 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1521.4 | 1521.4 | 1521.4 | 0.0 | 65.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26997 | 0.26997 | 0.26997 | 0.0 | 0.01 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 788.67 | 788.67 | 788.67 | 0.0 | 34.14 Other | | 0.07037 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49162e+06 ave 6.49162e+06 max 6.49162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491621 Ave neighs/atom = 811.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.901672642899, Press = 0.144672121660116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -1577586.6 -68410.631 -1583920.4 -68685.289 265.63841 265.63841 47399.642 47399.642 15345.17 15548.494 138000 -1577548.9 -68408.996 -1583882.2 -68683.632 265.61781 265.61781 47407.882 47407.882 -38955.37 -39471.529 Loop time of 2319.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 644.263 hours/ns, 0.431 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1533 | 1533 | 1533 | 0.0 | 66.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27617 | 0.27617 | 0.27617 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 786.03 | 786.03 | 786.03 | 0.0 | 33.89 Other | | 0.07062 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49192e+06 ave 6.49192e+06 max 6.49192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491918 Ave neighs/atom = 811.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.905351322132, Press = -3.84250236370578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -1577548.9 -68408.996 -1583882.2 -68683.632 265.61781 265.61781 47407.882 47407.882 -38955.37 -39471.529 139000 -1577594.4 -68410.965 -1583817.9 -68680.845 261.01794 261.01794 47408.041 47408.041 1399.1442 1417.6829 Loop time of 2324.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 645.732 hours/ns, 0.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1534.1 | 1534.1 | 1534.1 | 0.0 | 66.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2735 | 0.2735 | 0.2735 | 0.0 | 0.01 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 790.14 | 790.14 | 790.14 | 0.0 | 33.99 Other | | 0.0724 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49103e+06 ave 6.49103e+06 max 6.49103e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491034 Ave neighs/atom = 811.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.897929274787, Press = 5.77470178145107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -1577594.4 -68410.965 -1583817.9 -68680.845 261.01794 261.01794 47408.041 47408.041 1399.1442 1417.6829 140000 -1577527.5 -68408.069 -1583896.7 -68684.261 267.1232 267.1232 47397.545 47397.545 -4071.7988 -4125.7501 Loop time of 2326.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 646.124 hours/ns, 0.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1529.1 | 1529.1 | 1529.1 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27269 | 0.27269 | 0.27269 | 0.0 | 0.01 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 796.58 | 796.58 | 796.58 | 0.0 | 34.25 Other | | 0.07194 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49049e+06 ave 6.49049e+06 max 6.49049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490489 Ave neighs/atom = 811.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.894213666841, Press = 11.8015227604879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -1577527.5 -68408.069 -1583896.7 -68684.261 267.1232 267.1232 47397.545 47397.545 -4071.7988 -4125.7501 141000 -1577509.3 -68407.275 -1583867.4 -68682.991 266.66251 266.66251 47396.311 47396.311 11239.601 11388.526 Loop time of 2342.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.827 hours/ns, 0.427 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1540.5 | 1540.5 | 1540.5 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2682 | 0.2682 | 0.2682 | 0.0 | 0.01 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 802.17 | 802.17 | 802.17 | 0.0 | 34.24 Other | | 0.07093 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49235e+06 ave 6.49235e+06 max 6.49235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492351 Ave neighs/atom = 811.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.896870827921, Press = 11.3442931530096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -1577509.3 -68407.275 -1583867.4 -68682.991 266.66251 266.66251 47396.311 47396.311 11239.601 11388.526 142000 -1577564.1 -68409.656 -1583850.6 -68682.264 263.6566 263.6566 47403.715 47403.715 -18936.793 -19187.705 Loop time of 2368.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 657.886 hours/ns, 0.422 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1558.5 | 1558.5 | 1558.5 | 0.0 | 65.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26827 | 0.26827 | 0.26827 | 0.0 | 0.01 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 809.56 | 809.56 | 809.56 | 0.0 | 34.18 Other | | 0.07039 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49285e+06 ave 6.49285e+06 max 6.49285e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492854 Ave neighs/atom = 811.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.895336614033, Press = 8.71944118302625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -1577564.1 -68409.656 -1583850.6 -68682.264 263.6566 263.6566 47403.715 47403.715 -18936.793 -19187.705 143000 -1577439.5 -68404.25 -1583849.9 -68682.233 268.85531 268.85531 47399.204 47399.204 -18348.27 -18591.385 Loop time of 2361.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.065 hours/ns, 0.423 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1548.5 | 1548.5 | 1548.5 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27157 | 0.27157 | 0.27157 | 0.0 | 0.01 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 812.97 | 812.97 | 812.97 | 0.0 | 34.42 Other | | 0.07033 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49137e+06 ave 6.49137e+06 max 6.49137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491373 Ave neighs/atom = 811.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.900332948634, Press = 7.85741880479479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -1577439.5 -68404.25 -1583849.9 -68682.233 268.85531 268.85531 47399.204 47399.204 -18348.27 -18591.385 144000 -1577626.6 -68412.366 -1583907 -68684.707 263.39859 263.39859 47402.528 47402.528 -9422.607 -9547.4565 Loop time of 2365.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.980 hours/ns, 0.423 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1558.5 | 1558.5 | 1558.5 | 0.0 | 65.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27343 | 0.27343 | 0.27343 | 0.0 | 0.01 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 806.31 | 806.31 | 806.31 | 0.0 | 34.09 Other | | 0.07158 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4918e+06 ave 6.4918e+06 max 6.4918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491802 Ave neighs/atom = 811.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.899218747835, Press = 3.40220106702042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -1577626.6 -68412.366 -1583907 -68684.707 263.39859 263.39859 47402.528 47402.528 -9422.6069 -9547.4565 145000 -1577498.2 -68406.797 -1583905.4 -68684.638 268.71772 268.71772 47394.85 47394.85 27680.874 28047.646 Loop time of 2376.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.259 hours/ns, 0.421 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1564.9 | 1564.9 | 1564.9 | 0.0 | 65.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27756 | 0.27756 | 0.27756 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 811.66 | 811.66 | 811.66 | 0.0 | 34.15 Other | | 0.07236 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49166e+06 ave 6.49166e+06 max 6.49166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491665 Ave neighs/atom = 811.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.90506570886, Press = 6.76737330451012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -1577498.2 -68406.797 -1583905.4 -68684.638 268.71772 268.71772 47394.85 47394.85 27680.874 28047.646 146000 -1577538.6 -68408.55 -1583843.7 -68681.963 264.43546 264.43546 47400.197 47400.197 7609.2446 7710.0671 Loop time of 2385.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 662.626 hours/ns, 0.419 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1570.6 | 1570.6 | 1570.6 | 0.0 | 65.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28099 | 0.28099 | 0.28099 | 0.0 | 0.01 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 814.51 | 814.51 | 814.51 | 0.0 | 34.15 Other | | 0.07296 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49299e+06 ave 6.49299e+06 max 6.49299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492992 Ave neighs/atom = 811.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.908641036041, Press = 6.315032733445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -1577538.6 -68408.55 -1583843.7 -68681.963 264.43546 264.43546 47400.197 47400.197 7609.2446 7710.0671 147000 -1577537.7 -68408.509 -1583835.9 -68681.626 264.14864 264.14864 47403.051 47403.051 -14125.215 -14312.375 Loop time of 1965.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.044 ns/day, 545.957 hours/ns, 0.509 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1280.7 | 1280.7 | 1280.7 | 0.0 | 65.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23261 | 0.23261 | 0.23261 | 0.0 | 0.01 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 684.47 | 684.47 | 684.47 | 0.0 | 34.83 Other | | 0.05996 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49222e+06 ave 6.49222e+06 max 6.49222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492224 Ave neighs/atom = 811.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.90822853011, Press = 11.6177057105698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -1577537.7 -68408.509 -1583835.9 -68681.626 264.14864 264.14864 47403.051 47403.051 -14125.215 -14312.375 148000 -1577594.9 -68410.99 -1583824.3 -68681.12 261.25996 261.25996 47403.798 47403.798 -1741.301 -1764.3732 Loop time of 1517.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 421.660 hours/ns, 0.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 964.48 | 964.48 | 964.48 | 0.0 | 63.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18397 | 0.18397 | 0.18397 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 553.27 | 553.27 | 553.27 | 0.0 | 36.45 Other | | 0.04535 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49138e+06 ave 6.49138e+06 max 6.49138e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491383 Ave neighs/atom = 811.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.900144138321, Press = 13.5052231862914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -1577594.9 -68410.99 -1583824.3 -68681.12 261.25996 261.25996 47403.798 47403.798 -1741.301 -1764.3732 149000 -1577629.1 -68412.473 -1583927 -68685.576 264.13439 264.13439 47396.98 47396.98 32551.777 32983.088 Loop time of 1520.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 422.479 hours/ns, 0.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 969.47 | 969.47 | 969.47 | 0.0 | 63.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18291 | 0.18291 | 0.18291 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 551.23 | 551.23 | 551.23 | 0.0 | 36.24 Other | | 0.04526 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49154e+06 ave 6.49154e+06 max 6.49154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491545 Ave neighs/atom = 811.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.896157062873, Press = 10.7360399749435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -1577629.1 -68412.473 -1583927 -68685.576 264.13439 264.13439 47396.98 47396.98 32551.777 32983.088 150000 -1577474.3 -68405.761 -1583788.1 -68679.55 264.79899 264.79899 47405.149 47405.149 -26465.926 -26816.599 Loop time of 1524.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 423.588 hours/ns, 0.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 973.9 | 973.9 | 973.9 | 0.0 | 63.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18107 | 0.18107 | 0.18107 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 550.79 | 550.79 | 550.79 | 0.0 | 36.12 Other | | 0.0448 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49232e+06 ave 6.49232e+06 max 6.49232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492323 Ave neighs/atom = 811.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.900808532581, Press = 13.4514240815089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -1577474.3 -68405.761 -1583788.1 -68679.55 264.79899 264.79899 47405.149 47405.149 -26465.926 -26816.599 151000 -1577521.7 -68407.816 -1583893.9 -68684.141 267.25129 267.25129 47397.622 47397.622 -14600.212 -14793.665 Loop time of 1459.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 405.524 hours/ns, 0.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 929.16 | 929.16 | 929.16 | 0.0 | 63.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17458 | 0.17458 | 0.17458 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 530.51 | 530.51 | 530.51 | 0.0 | 36.34 Other | | 0.04265 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49126e+06 ave 6.49126e+06 max 6.49126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491262 Ave neighs/atom = 811.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.906227391219, Press = 6.89070517268201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -1577521.7 -68407.816 -1583893.9 -68684.141 267.25129 267.25129 47397.622 47397.622 -14600.212 -14793.665 152000 -1577492.8 -68406.56 -1583832.1 -68681.459 265.87193 265.87193 47401.219 47401.219 -1106.7451 -1121.4095 Loop time of 1454.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 404.070 hours/ns, 0.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 921.9 | 921.9 | 921.9 | 0.0 | 63.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17503 | 0.17503 | 0.17503 | 0.0 | 0.01 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 532.53 | 532.53 | 532.53 | 0.0 | 36.61 Other | | 0.04284 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49216e+06 ave 6.49216e+06 max 6.49216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492159 Ave neighs/atom = 811.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.902558823577, Press = 10.7393271730003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -1577492.8 -68406.56 -1583832.1 -68681.459 265.87193 265.87193 47401.219 47401.219 -1106.7451 -1121.4095 153000 -1577597.9 -68411.12 -1583892.1 -68684.062 263.97927 263.97927 47403.222 47403.222 -9427.2346 -9552.1455 Loop time of 1597.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.054 ns/day, 443.633 hours/ns, 0.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1022.7 | 1022.7 | 1022.7 | 0.0 | 64.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19279 | 0.19279 | 0.19279 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 574.11 | 574.11 | 574.11 | 0.0 | 35.95 Other | | 0.04784 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49173e+06 ave 6.49173e+06 max 6.49173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491731 Ave neighs/atom = 811.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.899065778208, Press = 4.86438477654255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -1577597.9 -68411.12 -1583892.1 -68684.062 263.97927 263.97927 47403.222 47403.222 -9427.2346 -9552.1455 154000 -1577561.9 -68409.56 -1583941.2 -68686.189 267.54589 267.54589 47399.55 47399.55 38188.263 38694.258 Loop time of 1664.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.052 ns/day, 462.423 hours/ns, 0.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1070.2 | 1070.2 | 1070.2 | 0.0 | 64.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20595 | 0.20595 | 0.20595 | 0.0 | 0.01 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 594.26 | 594.26 | 594.26 | 0.0 | 35.70 Other | | 0.05188 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49128e+06 ave 6.49128e+06 max 6.49128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491283 Ave neighs/atom = 811.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.898407585246, Press = 0.418865787174259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -1577561.9 -68409.56 -1583941.2 -68686.189 267.54589 267.54589 47399.55 47399.55 38188.263 38694.258 155000 -1577546.4 -68408.886 -1583852.2 -68682.33 264.46481 264.46481 47402.524 47402.524 -13033.964 -13206.664 Loop time of 1523.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 423.319 hours/ns, 0.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 972.36 | 972.36 | 972.36 | 0.0 | 63.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18568 | 0.18568 | 0.18568 | 0.0 | 0.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 551.36 | 551.36 | 551.36 | 0.0 | 36.18 Other | | 0.04545 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49214e+06 ave 6.49214e+06 max 6.49214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492137 Ave neighs/atom = 811.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.896454272134, Press = -3.36210371542141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -1577546.4 -68408.886 -1583852.2 -68682.33 264.46481 264.46481 47402.524 47402.524 -13033.964 -13206.664 156000 -1577518.7 -68407.684 -1583801.2 -68680.122 263.49186 263.49186 47405.729 47405.729 15997.674 16209.644 Loop time of 1448.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.060 ns/day, 402.364 hours/ns, 0.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 916.58 | 916.58 | 916.58 | 0.0 | 63.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17491 | 0.17491 | 0.17491 | 0.0 | 0.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 531.71 | 531.71 | 531.71 | 0.0 | 36.71 Other | | 0.04302 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49145e+06 ave 6.49145e+06 max 6.49145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491453 Ave neighs/atom = 811.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.900317616724, Press = -5.72329492154282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -1577518.7 -68407.684 -1583801.2 -68680.122 263.49186 263.49186 47405.729 47405.729 15997.674 16209.644 157000 -1577539.9 -68408.603 -1583863.2 -68682.807 265.19971 265.19971 47409.458 47409.458 -8930.7485 -9049.0809 Loop time of 1448.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.060 ns/day, 402.228 hours/ns, 0.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 916.76 | 916.76 | 916.76 | 0.0 | 63.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17456 | 0.17456 | 0.17456 | 0.0 | 0.01 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 531.04 | 531.04 | 531.04 | 0.0 | 36.67 Other | | 0.04275 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49127e+06 ave 6.49127e+06 max 6.49127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491266 Ave neighs/atom = 811.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.899506406316, Press = -8.86368807616186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -1577539.9 -68408.603 -1583863.2 -68682.807 265.19971 265.19971 47409.458 47409.458 -8930.7485 -9049.0809 158000 -1577480.6 -68406.031 -1583782 -68679.288 264.28368 264.28368 47400.602 47400.602 -11874.929 -12032.272 Loop time of 1462.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.205 hours/ns, 0.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 929.21 | 929.21 | 929.21 | 0.0 | 63.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17672 | 0.17672 | 0.17672 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 532.9 | 532.9 | 532.9 | 0.0 | 36.44 Other | | 0.0432 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49073e+06 ave 6.49073e+06 max 6.49073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490727 Ave neighs/atom = 811.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.900880539127, Press = -13.9589530179313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -1577480.6 -68406.031 -1583782 -68679.288 264.28368 264.28368 47400.602 47400.602 -11874.929 -12032.272 159000 -1577524.6 -68407.942 -1583864.1 -68682.847 265.87816 265.87816 47407.699 47407.699 -15789.748 -15998.962 Loop time of 1454.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 403.946 hours/ns, 0.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 923.61 | 923.61 | 923.61 | 0.0 | 63.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17447 | 0.17447 | 0.17447 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 530.37 | 530.37 | 530.37 | 0.0 | 36.47 Other | | 0.04293 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49187e+06 ave 6.49187e+06 max 6.49187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491866 Ave neighs/atom = 811.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.904318481673, Press = -13.5783351900957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -1577524.6 -68407.942 -1583864.1 -68682.847 265.87816 265.87816 47407.699 47407.699 -15789.748 -15998.962 160000 -1577552.5 -68409.149 -1583908.7 -68684.78 266.58 266.58 47400.802 47400.802 -4663.1216 -4724.908 Loop time of 1456.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 404.680 hours/ns, 0.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 924.02 | 924.02 | 924.02 | 0.0 | 63.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17537 | 0.17537 | 0.17537 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 532.61 | 532.61 | 532.61 | 0.0 | 36.56 Other | | 0.04261 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49039e+06 ave 6.49039e+06 max 6.49039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490392 Ave neighs/atom = 811.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.901415683153, Press = -18.6068605157787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -1577552.5 -68409.149 -1583908.7 -68684.78 266.58 266.58 47400.802 47400.802 -4663.1216 -4724.908 161000 -1577522.8 -68407.862 -1583844.4 -68681.995 265.13051 265.13051 47409.517 47409.517 -16635.666 -16856.089 Loop time of 1458.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 405.274 hours/ns, 0.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 926.45 | 926.45 | 926.45 | 0.0 | 63.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1754 | 0.1754 | 0.1754 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 532.32 | 532.32 | 532.32 | 0.0 | 36.49 Other | | 0.04304 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4917e+06 ave 6.4917e+06 max 6.4917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491703 Ave neighs/atom = 811.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.906933954703, Press = -21.98047896972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -1577522.8 -68407.862 -1583844.4 -68681.995 265.13051 265.13051 47409.517 47409.517 -16635.666 -16856.089 162000 -1577520.1 -68407.746 -1583837.3 -68681.687 264.94555 264.94555 47401.465 47401.465 15138.945 15339.536 Loop time of 1464.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.743 hours/ns, 0.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 928.81 | 928.81 | 928.81 | 0.0 | 63.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17436 | 0.17436 | 0.17436 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 535.25 | 535.25 | 535.25 | 0.0 | 36.55 Other | | 0.04271 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49098e+06 ave 6.49098e+06 max 6.49098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490984 Ave neighs/atom = 811.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.908966911319, Press = -25.2037877738395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -1577520.1 -68407.746 -1583837.3 -68681.687 264.94555 264.94555 47401.465 47401.465 15138.945 15339.536 163000 -1577590.9 -68410.816 -1583923.3 -68685.415 265.58227 265.58227 47409.84 47409.84 -98.233286 -99.534877 Loop time of 1462.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.314 hours/ns, 0.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 926.09 | 926.09 | 926.09 | 0.0 | 63.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17711 | 0.17711 | 0.17711 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 536.42 | 536.42 | 536.42 | 0.0 | 36.67 Other | | 0.043 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49157e+06 ave 6.49157e+06 max 6.49157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491566 Ave neighs/atom = 811.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 264.907707949099, Press = -25.7108442862707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -1577590.9 -68410.816 -1583923.3 -68685.415 265.58227 265.58227 47409.84 47409.84 -98.233283 -99.534874 164000 -1577562.9 -68409.601 -1583873.6 -68683.259 264.6717 264.6717 47400.882 47400.882 -345.64716 -350.22699 Loop time of 1486.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 413.005 hours/ns, 0.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 947.46 | 947.46 | 947.46 | 0.0 | 63.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17892 | 0.17892 | 0.17892 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 539.13 | 539.13 | 539.13 | 0.0 | 36.26 Other | | 0.04424 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49048e+06 ave 6.49048e+06 max 6.49048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490483 Ave neighs/atom = 811.31 Neighbor list builds = 0 Dangerous builds = 0