# 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 ${latticeconst_converted} lattice diamond 3.61883725970984 Lattice spacing in x,y,z = 3.61884 3.61884 3.61884 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1884 36.1884 36.1884) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.00136805 secs variable mass_converted equal 12.0107*${_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-XXXXXXwRX2Eq/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXwRX2Eq/ffield.reax.V_O_C_H C Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXwRX2Eq/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 ${timestep_converted} timestep 1 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*0.986923266716013 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1000 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/23.0605480120695 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/23.0605480120695 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/0.986923266716013 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 1627 | 1627 | 1627 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1584541.2 -68712.209 -1592007.8 -69035.992 313.15 313.15 47392.232 47392.232 7202.5288 7297.9623 1000 -1574078.7 -68258.513 -1581899.5 -68597.654 328.0039 328.0039 47426.849 47426.849 15090.569 15290.519 Loop time of 12254.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.007 ns/day, 3404.136 hours/ns, 0.082 timesteps/s 17.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10529 | 10529 | 10529 | 0.0 | 85.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3842 | 2.3842 | 2.3842 | 0.0 | 0.02 Output | 0.0048921 | 0.0048921 | 0.0048921 | 0.0 | 0.00 Modify | 1719.9 | 1719.9 | 1719.9 | 0.0 | 14.03 Other | | 3.599 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1574078.7 -68258.513 -1581899.5 -68597.654 328.0039 328.0039 47426.849 47426.849 15090.569 15290.519 2000 -1574431.1 -68273.793 -1582077.2 -68605.362 320.68074 320.68074 47419.343 47419.343 5370.0719 5441.2254 Loop time of 3243.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 900.882 hours/ns, 0.308 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2308.2 | 2308.2 | 2308.2 | 0.0 | 71.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39512 | 0.39512 | 0.39512 | 0.0 | 0.01 Output | 0.036533 | 0.036533 | 0.036533 | 0.0 | 0.00 Modify | 934.18 | 934.18 | 934.18 | 0.0 | 28.80 Other | | 0.3941 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4918e+06 ave 6.4918e+06 max 6.4918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491803 Ave neighs/atom = 811.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1574431.1 -68273.793 -1582077.2 -68605.362 320.68074 320.68074 47419.343 47419.343 5370.0719 5441.2254 3000 -1574211.8 -68264.282 -1582103.8 -68606.511 330.99131 330.99131 47429.71 47429.71 -11746.43 -11902.07 Loop time of 3240.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 900.243 hours/ns, 0.309 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2308.7 | 2308.7 | 2308.7 | 0.0 | 71.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46677 | 0.46677 | 0.46677 | 0.0 | 0.01 Output | 0.012196 | 0.012196 | 0.012196 | 0.0 | 0.00 Modify | 931.35 | 931.35 | 931.35 | 0.0 | 28.74 Other | | 0.3978 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49174e+06 ave 6.49174e+06 max 6.49174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491744 Ave neighs/atom = 811.468 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1574211.8 -68264.282 -1582103.8 -68606.511 330.99131 330.99131 47429.71 47429.71 -11746.43 -11902.07 4000 -1573977.8 -68254.135 -1581789.4 -68592.88 327.62129 327.62129 47426.186 47426.186 7927.636 8032.6772 Loop time of 3301.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 916.970 hours/ns, 0.303 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2345.9 | 2345.9 | 2345.9 | 0.0 | 71.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35551 | 0.35551 | 0.35551 | 0.0 | 0.01 Output | 0.015892 | 0.015892 | 0.015892 | 0.0 | 0.00 Modify | 954.45 | 954.45 | 954.45 | 0.0 | 28.91 Other | | 0.381 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4897e+06 ave 6.4897e+06 max 6.4897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489698 Ave neighs/atom = 811.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1573977.8 -68254.135 -1581789.4 -68592.88 327.62129 327.62129 47426.186 47426.186 7927.636 8032.6772 5000 -1573801.4 -68246.489 -1581815.2 -68593.998 336.09786 336.09786 47426.599 47426.599 13058.001 13231.019 Loop time of 3266.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 907.478 hours/ns, 0.306 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2323.4 | 2323.4 | 2323.4 | 0.0 | 71.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43907 | 0.43907 | 0.43907 | 0.0 | 0.01 Output | 0.002682 | 0.002682 | 0.002682 | 0.0 | 0.00 Modify | 942.77 | 942.77 | 942.77 | 0.0 | 28.86 Other | | 0.2667 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49021e+06 ave 6.49021e+06 max 6.49021e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490207 Ave neighs/atom = 811.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.593637859292, Press = -200.57969030434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1573801.4 -68246.489 -1581815.2 -68593.998 336.09786 336.09786 47426.599 47426.599 13058.001 13231.019 6000 -1573987.4 -68254.553 -1581940.2 -68599.42 333.54184 333.54184 47430.285 47430.285 19380.752 19637.547 Loop time of 3183.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 884.407 hours/ns, 0.314 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2246.5 | 2246.5 | 2246.5 | 0.0 | 70.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45674 | 0.45674 | 0.45674 | 0.0 | 0.01 Output | 0.0029919 | 0.0029919 | 0.0029919 | 0.0 | 0.00 Modify | 936.58 | 936.58 | 936.58 | 0.0 | 29.42 Other | | 0.2968 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49035e+06 ave 6.49035e+06 max 6.49035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490353 Ave neighs/atom = 811.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.038989814232, Press = 160.900283619465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1573987.4 -68254.553 -1581940.2 -68599.42 333.54184 333.54184 47430.285 47430.285 19380.752 19637.547 7000 -1573844.7 -68248.366 -1581772.5 -68592.147 332.49189 332.49189 47429.72 47429.72 30121.947 30521.063 Loop time of 3195.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 887.697 hours/ns, 0.313 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2255 | 2255 | 2255 | 0.0 | 70.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41254 | 0.41254 | 0.41254 | 0.0 | 0.01 Output | 0.0056539 | 0.0056539 | 0.0056539 | 0.0 | 0.00 Modify | 940.05 | 940.05 | 940.05 | 0.0 | 29.42 Other | | 0.2762 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48865e+06 ave 6.48865e+06 max 6.48865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488653 Ave neighs/atom = 811.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.19265372505, Press = 54.7223386702078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1573844.7 -68248.366 -1581772.5 -68592.147 332.49189 332.49189 47429.72 47429.72 30121.947 30521.063 8000 -1573968.4 -68253.729 -1581893.6 -68597.398 332.38364 332.38364 47432.207 47432.207 15264.479 15466.734 Loop time of 3187.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 885.279 hours/ns, 0.314 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2248.6 | 2248.6 | 2248.6 | 0.0 | 70.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3688 | 0.3688 | 0.3688 | 0.0 | 0.01 Output | 0.0056951 | 0.0056951 | 0.0056951 | 0.0 | 0.00 Modify | 937.86 | 937.86 | 937.86 | 0.0 | 29.43 Other | | 0.2158 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48968e+06 ave 6.48968e+06 max 6.48968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489685 Ave neighs/atom = 811.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.482790457398, Press = 181.794844071846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1573968.4 -68253.729 -1581893.6 -68597.398 332.38364 332.38364 47432.207 47432.207 15264.479 15466.734 9000 -1573869.4 -68249.436 -1581792.4 -68593.008 332.29051 332.29051 47430.935 47430.935 21277.032 21558.953 Loop time of 3199.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 888.626 hours/ns, 0.313 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2249.3 | 2249.3 | 2249.3 | 0.0 | 70.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48045 | 0.48045 | 0.48045 | 0.0 | 0.02 Output | 0.001811 | 0.001811 | 0.001811 | 0.0 | 0.00 Modify | 949.1 | 949.1 | 949.1 | 0.0 | 29.67 Other | | 0.1427 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4887e+06 ave 6.4887e+06 max 6.4887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488701 Ave neighs/atom = 811.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.459482220763, Press = 109.21188089729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1573869.4 -68249.436 -1581792.4 -68593.008 332.29051 332.29051 47430.935 47430.935 21277.032 21558.953 10000 -1573841.4 -68248.223 -1581798.6 -68593.278 333.72409 333.72409 47430.725 47430.725 -7365.0073 -7462.5936 Loop time of 3187.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 885.325 hours/ns, 0.314 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2247.9 | 2247.9 | 2247.9 | 0.0 | 70.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35613 | 0.35613 | 0.35613 | 0.0 | 0.01 Output | 0.010508 | 0.010508 | 0.010508 | 0.0 | 0.00 Modify | 938.55 | 938.55 | 938.55 | 0.0 | 29.45 Other | | 0.3032 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48914e+06 ave 6.48914e+06 max 6.48914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489143 Ave neighs/atom = 811.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.755555887214, Press = 38.9257626322788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1573841.4 -68248.223 -1581798.6 -68593.278 333.72409 333.72409 47430.725 47430.725 -7365.0073 -7462.5936 11000 -1573963.2 -68253.504 -1581894.6 -68597.441 332.6435 332.6435 47437.142 47437.142 -4680.2739 -4742.2875 Loop time of 3218.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 894.055 hours/ns, 0.311 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2278.5 | 2278.5 | 2278.5 | 0.0 | 70.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39 | 0.39 | 0.39 | 0.0 | 0.01 Output | 0.004993 | 0.004993 | 0.004993 | 0.0 | 0.00 Modify | 939.57 | 939.57 | 939.57 | 0.0 | 29.19 Other | | 0.1459 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48862e+06 ave 6.48862e+06 max 6.48862e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488617 Ave neighs/atom = 811.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.776766448996, Press = 63.92068686931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1573963.2 -68253.504 -1581894.6 -68597.441 332.6435 332.6435 47437.142 47437.142 -4680.2739 -4742.2875 12000 -1573900.2 -68250.771 -1581825.8 -68594.457 332.4005 332.4005 47440.549 47440.549 13121.135 13294.99 Loop time of 3201.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 889.345 hours/ns, 0.312 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2268.1 | 2268.1 | 2268.1 | 0.0 | 70.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36305 | 0.36305 | 0.36305 | 0.0 | 0.01 Output | 0.011887 | 0.011887 | 0.011887 | 0.0 | 0.00 Modify | 932.87 | 932.87 | 932.87 | 0.0 | 29.14 Other | | 0.3408 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48819e+06 ave 6.48819e+06 max 6.48819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488192 Ave neighs/atom = 811.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.559184147716, Press = -39.409736521159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1573900.2 -68250.771 -1581825.8 -68594.457 332.4005 332.4005 47440.549 47440.549 13121.135 13294.99 13000 -1573804.9 -68246.638 -1581733.4 -68590.454 332.52581 332.52581 47445.425 47445.425 -16180.581 -16394.974 Loop time of 3236.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 898.975 hours/ns, 0.309 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2284.7 | 2284.7 | 2284.7 | 0.0 | 70.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42366 | 0.42366 | 0.42366 | 0.0 | 0.01 Output | 0.0027502 | 0.0027502 | 0.0027502 | 0.0 | 0.00 Modify | 950.88 | 950.88 | 950.88 | 0.0 | 29.38 Other | | 0.2579 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48793e+06 ave 6.48793e+06 max 6.48793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487931 Ave neighs/atom = 810.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.492833854892, Press = -31.9893216957435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1573804.9 -68246.638 -1581733.4 -68590.454 332.52581 332.52581 47445.425 47445.425 -16180.581 -16394.974 14000 -1573881.7 -68249.968 -1581797.9 -68593.248 332.00772 332.00772 47443.639 47443.639 -7668.9511 -7770.5647 Loop time of 3217.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 893.649 hours/ns, 0.311 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2274.1 | 2274.1 | 2274.1 | 0.0 | 70.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38469 | 0.38469 | 0.38469 | 0.0 | 0.01 Output | 0.011376 | 0.011376 | 0.011376 | 0.0 | 0.00 Modify | 942.33 | 942.33 | 942.33 | 0.0 | 29.29 Other | | 0.2627 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48764e+06 ave 6.48764e+06 max 6.48764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487636 Ave neighs/atom = 810.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.660837923393, Press = -52.6899452349133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1573881.7 -68249.968 -1581797.9 -68593.248 332.00772 332.00772 47443.639 47443.639 -7668.9511 -7770.5647 15000 -1574010.5 -68255.553 -1581827.2 -68594.52 327.83605 327.83605 47436.855 47436.855 -3895.1599 -3946.7707 Loop time of 3162.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 878.391 hours/ns, 0.316 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2217.8 | 2217.8 | 2217.8 | 0.0 | 70.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47465 | 0.47465 | 0.47465 | 0.0 | 0.02 Output | 0.0059352 | 0.0059352 | 0.0059352 | 0.0 | 0.00 Modify | 943.74 | 943.74 | 943.74 | 0.0 | 29.84 Other | | 0.1673 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48757e+06 ave 6.48757e+06 max 6.48757e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487568 Ave neighs/atom = 810.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.560799356677, Press = -81.4776967334805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1574010.5 -68255.553 -1581827.2 -68594.52 327.83605 327.83605 47436.855 47436.855 -3895.1599 -3946.7707 16000 -1574082.4 -68258.672 -1581994.3 -68601.765 331.82721 331.82721 47437.96 47437.96 1831.5042 1855.7717 Loop time of 3202.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 889.488 hours/ns, 0.312 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2245.8 | 2245.8 | 2245.8 | 0.0 | 70.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42744 | 0.42744 | 0.42744 | 0.0 | 0.01 Output | 0.022625 | 0.022625 | 0.022625 | 0.0 | 0.00 Modify | 955.77 | 955.77 | 955.77 | 0.0 | 29.85 Other | | 0.1828 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48861e+06 ave 6.48861e+06 max 6.48861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488606 Ave neighs/atom = 811.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.412545335935, Press = -87.4785897640095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1574082.4 -68258.672 -1581994.3 -68601.765 331.82721 331.82721 47437.96 47437.96 1831.5042 1855.7717 17000 -1573770.7 -68245.156 -1581722.4 -68589.973 333.49404 333.49404 47442.264 47442.264 -30472.375 -30876.134 Loop time of 3173.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 881.638 hours/ns, 0.315 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2227.4 | 2227.4 | 2227.4 | 0.0 | 70.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45342 | 0.45342 | 0.45342 | 0.0 | 0.01 Output | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.00 Modify | 945.74 | 945.74 | 945.74 | 0.0 | 29.80 Other | | 0.2856 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48777e+06 ave 6.48777e+06 max 6.48777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487772 Ave neighs/atom = 810.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.326178993136, Press = -79.690356918814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1573770.7 -68245.156 -1581722.4 -68589.973 333.49404 333.49404 47442.264 47442.264 -30472.375 -30876.134 18000 -1573740.2 -68243.835 -1581669.1 -68587.661 332.53577 332.53577 47440.959 47440.959 11279.442 11428.895 Loop time of 3140.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 872.423 hours/ns, 0.318 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2209.9 | 2209.9 | 2209.9 | 0.0 | 70.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3757 | 0.3757 | 0.3757 | 0.0 | 0.01 Output | 0.006346 | 0.006346 | 0.006346 | 0.0 | 0.00 Modify | 930.32 | 930.32 | 930.32 | 0.0 | 29.62 Other | | 0.1648 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48753e+06 ave 6.48753e+06 max 6.48753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487528 Ave neighs/atom = 810.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.426827533958, Press = -56.0425941201932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1573740.2 -68243.835 -1581669.1 -68587.661 332.53577 332.53577 47440.959 47440.959 11279.442 11428.895 19000 -1573661.5 -68240.419 -1581682.9 -68588.263 336.42195 336.42195 47444.052 47444.052 -14468.253 -14659.958 Loop time of 3195.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 887.751 hours/ns, 0.313 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2251 | 2251 | 2251 | 0.0 | 70.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44004 | 0.44004 | 0.44004 | 0.0 | 0.01 Output | 0.00776 | 0.00776 | 0.00776 | 0.0 | 0.00 Modify | 944.2 | 944.2 | 944.2 | 0.0 | 29.54 Other | | 0.3 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48781e+06 ave 6.48781e+06 max 6.48781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487808 Ave neighs/atom = 810.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.601752352962, Press = -18.0939438242115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1573661.5 -68240.419 -1581682.9 -68588.263 336.42195 336.42195 47444.052 47444.052 -14468.253 -14659.958 20000 -1573850.3 -68248.608 -1581838.2 -68594.997 335.01516 335.01516 47424.311 47424.311 23747.693 24062.35 Loop time of 3185.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 884.978 hours/ns, 0.314 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2241.7 | 2241.7 | 2241.7 | 0.0 | 70.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44007 | 0.44007 | 0.44007 | 0.0 | 0.01 Output | 0.004585 | 0.004585 | 0.004585 | 0.0 | 0.00 Modify | 943.56 | 943.56 | 943.56 | 0.0 | 29.62 Other | | 0.19 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48758e+06 ave 6.48758e+06 max 6.48758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487584 Ave neighs/atom = 810.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.632918886963, Press = -9.68818835960221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1573850.3 -68248.608 -1581838.2 -68594.997 335.01516 335.01516 47424.311 47424.311 23747.693 24062.35 21000 -1573763.5 -68244.846 -1581603.5 -68584.82 328.81054 328.81054 47428.347 47428.347 -4514.622 -4574.4407 Loop time of 3167.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 879.850 hours/ns, 0.316 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2223.9 | 2223.9 | 2223.9 | 0.0 | 70.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43643 | 0.43643 | 0.43643 | 0.0 | 0.01 Output | 0.0047021 | 0.0047021 | 0.0047021 | 0.0 | 0.00 Modify | 942.95 | 942.95 | 942.95 | 0.0 | 29.77 Other | | 0.177 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48999e+06 ave 6.48999e+06 max 6.48999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489992 Ave neighs/atom = 811.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.709552598627, Press = -36.0626062972368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1573763.5 -68244.846 -1581603.5 -68584.82 328.81054 328.81054 47428.347 47428.347 -4514.622 -4574.4407 22000 -1573970.7 -68253.828 -1581835.3 -68594.872 329.84433 329.84433 47428.428 47428.428 23006.679 23311.518 Loop time of 3181.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 883.654 hours/ns, 0.314 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2229.7 | 2229.7 | 2229.7 | 0.0 | 70.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35612 | 0.35612 | 0.35612 | 0.0 | 0.01 Output | 0.004765 | 0.004765 | 0.004765 | 0.0 | 0.00 Modify | 950.76 | 950.76 | 950.76 | 0.0 | 29.89 Other | | 0.3337 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48886e+06 ave 6.48886e+06 max 6.48886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488859 Ave neighs/atom = 811.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.671830833799, Press = -42.6042413739062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1573970.7 -68253.828 -1581835.3 -68594.872 329.84433 329.84433 47428.428 47428.428 23006.679 23311.518 23000 -1573988.5 -68254.599 -1581896.6 -68597.529 331.6685 331.6685 47429.041 47429.041 -13677.381 -13858.606 Loop time of 3175.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 882.022 hours/ns, 0.315 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2238 | 2238 | 2238 | 0.0 | 70.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45875 | 0.45875 | 0.45875 | 0.0 | 0.01 Output | 0.0018759 | 0.0018759 | 0.0018759 | 0.0 | 0.00 Modify | 936.65 | 936.65 | 936.65 | 0.0 | 29.50 Other | | 0.2055 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48912e+06 ave 6.48912e+06 max 6.48912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489125 Ave neighs/atom = 811.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.582569626085, Press = -65.470326865305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1573988.5 -68254.599 -1581896.6 -68597.529 331.6685 331.6685 47429.041 47429.041 -13677.381 -13858.606 24000 -1574018.9 -68255.921 -1581981.1 -68601.191 333.93203 333.93203 47428.789 47428.789 2592.8382 2627.1933 Loop time of 3156.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 876.773 hours/ns, 0.317 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2215.6 | 2215.6 | 2215.6 | 0.0 | 70.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4488 | 0.4488 | 0.4488 | 0.0 | 0.01 Output | 0.012315 | 0.012315 | 0.012315 | 0.0 | 0.00 Modify | 940.03 | 940.03 | 940.03 | 0.0 | 29.78 Other | | 0.2523 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48936e+06 ave 6.48936e+06 max 6.48936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489355 Ave neighs/atom = 811.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.566215302932, Press = -98.963109140112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1574018.9 -68255.921 -1581981.1 -68601.191 333.93203 333.93203 47428.789 47428.789 2592.8382 2627.1933 25000 -1573938.8 -68252.445 -1581804.3 -68593.526 329.88115 329.88115 47429.785 47429.785 -12470.871 -12636.11 Loop time of 3178.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 882.797 hours/ns, 0.315 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2238.1 | 2238.1 | 2238.1 | 0.0 | 70.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47546 | 0.47546 | 0.47546 | 0.0 | 0.01 Output | 0.0059121 | 0.0059121 | 0.0059121 | 0.0 | 0.00 Modify | 939.3 | 939.3 | 939.3 | 0.0 | 29.56 Other | | 0.1583 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4893e+06 ave 6.4893e+06 max 6.4893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489299 Ave neighs/atom = 811.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.461998177575, Press = -37.6857734618267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1573938.8 -68252.445 -1581804.3 -68593.526 329.88115 329.88115 47429.785 47429.785 -12470.871 -12636.11 26000 -1573929.5 -68252.044 -1581778.2 -68592.395 329.17518 329.17518 47434.27 47434.27 3384.0853 3428.9245 Loop time of 3200.58 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 889.049 hours/ns, 0.312 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2251 | 2251 | 2251 | 0.0 | 70.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52066 | 0.52066 | 0.52066 | 0.0 | 0.02 Output | 0.0045681 | 0.0045681 | 0.0045681 | 0.0 | 0.00 Modify | 948.86 | 948.86 | 948.86 | 0.0 | 29.65 Other | | 0.1927 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48957e+06 ave 6.48957e+06 max 6.48957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489573 Ave neighs/atom = 811.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.442582312035, Press = -31.0494259976423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1573929.5 -68252.044 -1581778.2 -68592.395 329.17518 329.17518 47434.27 47434.27 3384.0853 3428.9245 27000 -1574003.2 -68255.237 -1581856.5 -68595.789 329.36919 329.36919 47443.095 47443.095 -20602.218 -20875.197 Loop time of 3179.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 883.107 hours/ns, 0.315 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2232.9 | 2232.9 | 2232.9 | 0.0 | 70.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48603 | 0.48603 | 0.48603 | 0.0 | 0.02 Output | 0.003031 | 0.003031 | 0.003031 | 0.0 | 0.00 Modify | 945.54 | 945.54 | 945.54 | 0.0 | 29.74 Other | | 0.2801 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48886e+06 ave 6.48886e+06 max 6.48886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488862 Ave neighs/atom = 811.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.372864450138, Press = -7.03639041084763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1574003.2 -68255.237 -1581856.5 -68595.789 329.36919 329.36919 47443.095 47443.095 -20602.218 -20875.197 28000 -1573851 -68248.64 -1581854.3 -68595.694 335.65769 335.65769 47434.665 47434.665 9023.533 9143.0948 Loop time of 3149.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 874.907 hours/ns, 0.317 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2202.5 | 2202.5 | 2202.5 | 0.0 | 69.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.426 | 0.426 | 0.426 | 0.0 | 0.01 Output | 0.0072949 | 0.0072949 | 0.0072949 | 0.0 | 0.00 Modify | 946.47 | 946.47 | 946.47 | 0.0 | 30.05 Other | | 0.2143 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48747e+06 ave 6.48747e+06 max 6.48747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487474 Ave neighs/atom = 810.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.39448235621, Press = 27.4994670597666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1573851 -68248.64 -1581854.3 -68595.694 335.65769 335.65769 47434.665 47434.665 9023.533 9143.0948 29000 -1573981.6 -68254.303 -1581754.5 -68591.365 325.99392 325.99392 47437.951 47437.951 -16359.187 -16575.946 Loop time of 3202.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 889.627 hours/ns, 0.312 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2218.2 | 2218.2 | 2218.2 | 0.0 | 69.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4618 | 0.4618 | 0.4618 | 0.0 | 0.01 Output | 0.0032039 | 0.0032039 | 0.0032039 | 0.0 | 0.00 Modify | 983.8 | 983.8 | 983.8 | 0.0 | 30.72 Other | | 0.2275 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48842e+06 ave 6.48842e+06 max 6.48842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488419 Ave neighs/atom = 811.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.432637081375, Press = 22.0619590377995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1573981.6 -68254.303 -1581754.5 -68591.365 325.99392 325.99392 47437.951 47437.951 -16359.187 -16575.946 30000 -1573920.9 -68251.671 -1581730.3 -68590.315 327.52337 327.52337 47443.952 47443.952 -23719.451 -24033.733 Loop time of 3082.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 856.137 hours/ns, 0.324 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2128.1 | 2128.1 | 2128.1 | 0.0 | 69.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39733 | 0.39733 | 0.39733 | 0.0 | 0.01 Output | 0.0068181 | 0.0068181 | 0.0068181 | 0.0 | 0.00 Modify | 953.39 | 953.39 | 953.39 | 0.0 | 30.93 Other | | 0.1804 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48809e+06 ave 6.48809e+06 max 6.48809e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488090 Ave neighs/atom = 811.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.374005363411, Press = 10.1360939890804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1573920.9 -68251.671 -1581730.3 -68590.315 327.52337 327.52337 47443.952 47443.952 -23719.451 -24033.733 31000 -1573880.3 -68249.91 -1581770.4 -68592.056 330.91116 330.91116 47439.463 47439.463 -28946.113 -29329.649 Loop time of 3065.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 851.483 hours/ns, 0.326 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2107.3 | 2107.3 | 2107.3 | 0.0 | 68.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3742 | 0.3742 | 0.3742 | 0.0 | 0.01 Output | 0.002528 | 0.002528 | 0.002528 | 0.0 | 0.00 Modify | 957.55 | 957.55 | 957.55 | 0.0 | 31.24 Other | | 0.1306 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48747e+06 ave 6.48747e+06 max 6.48747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487468 Ave neighs/atom = 810.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.411629674395, Press = 0.1049719400713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1573880.3 -68249.91 -1581770.4 -68592.056 330.91116 330.91116 47439.463 47439.463 -28946.113 -29329.649 32000 -1573782.1 -68245.652 -1581726.1 -68590.136 333.1722 333.1722 47439.789 47439.789 -475.8572 -482.16231 Loop time of 3077.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 854.795 hours/ns, 0.325 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2112.8 | 2112.8 | 2112.8 | 0.0 | 68.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49133 | 0.49133 | 0.49133 | 0.0 | 0.02 Output | 0.003186 | 0.003186 | 0.003186 | 0.0 | 0.00 Modify | 963.78 | 963.78 | 963.78 | 0.0 | 31.32 Other | | 0.2098 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4879e+06 ave 6.4879e+06 max 6.4879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487897 Ave neighs/atom = 810.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.473554759557, Press = 24.2696842780736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1573782.1 -68245.652 -1581726.1 -68590.136 333.1722 333.1722 47439.789 47439.789 -475.8572 -482.1623 33000 -1573953.3 -68253.073 -1581834.4 -68594.829 330.53392 330.53392 47436.588 47436.588 -470.31961 -476.55135 Loop time of 3071.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 853.128 hours/ns, 0.326 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2111.2 | 2111.2 | 2111.2 | 0.0 | 68.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.419 | 0.419 | 0.419 | 0.0 | 0.01 Output | 0.0052269 | 0.0052269 | 0.0052269 | 0.0 | 0.00 Modify | 959.46 | 959.46 | 959.46 | 0.0 | 31.24 Other | | 0.1719 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48769e+06 ave 6.48769e+06 max 6.48769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487693 Ave neighs/atom = 810.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.504610736084, Press = -3.60965843641487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1573953.3 -68253.073 -1581834.4 -68594.829 330.53392 330.53392 47436.588 47436.588 -470.31961 -476.55135 34000 -1573903.1 -68250.897 -1581826.3 -68594.481 332.30179 332.30179 47434.732 47434.732 -13252.074 -13427.664 Loop time of 3069.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 852.592 hours/ns, 0.326 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2109.9 | 2109.9 | 2109.9 | 0.0 | 68.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44046 | 0.44046 | 0.44046 | 0.0 | 0.01 Output | 0.0088139 | 0.0088139 | 0.0088139 | 0.0 | 0.00 Modify | 958.84 | 958.84 | 958.84 | 0.0 | 31.24 Other | | 0.1843 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48814e+06 ave 6.48814e+06 max 6.48814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488138 Ave neighs/atom = 811.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.495782402354, Press = 17.640796002424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1573903.1 -68250.897 -1581826.3 -68594.481 332.30179 332.30179 47434.732 47434.732 -13252.074 -13427.664 35000 -1573947 -68252.801 -1581877.1 -68596.685 332.59173 332.59173 47446.183 47446.183 -46886.927 -47508.178 Loop time of 3063.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 851.077 hours/ns, 0.326 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2104.2 | 2104.2 | 2104.2 | 0.0 | 68.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50262 | 0.50262 | 0.50262 | 0.0 | 0.02 Output | 0.0051219 | 0.0051219 | 0.0051219 | 0.0 | 0.00 Modify | 959.03 | 959.03 | 959.03 | 0.0 | 31.30 Other | | 0.1922 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4888e+06 ave 6.4888e+06 max 6.4888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488795 Ave neighs/atom = 811.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.511116174246, Press = 27.0398315860352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1573947 -68252.801 -1581877.1 -68596.685 332.59173 332.59173 47446.183 47446.183 -46886.927 -47508.178 36000 -1574114.7 -68260.075 -1581958.7 -68600.22 328.97518 328.97518 47433.48 47433.48 2861.9599 2899.8809 Loop time of 3086.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 857.403 hours/ns, 0.324 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2122.7 | 2122.7 | 2122.7 | 0.0 | 68.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48618 | 0.48618 | 0.48618 | 0.0 | 0.02 Output | 0.0030689 | 0.0030689 | 0.0030689 | 0.0 | 0.00 Modify | 963.28 | 963.28 | 963.28 | 0.0 | 31.21 Other | | 0.1608 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48742e+06 ave 6.48742e+06 max 6.48742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487423 Ave neighs/atom = 810.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.497250308421, Press = 4.89132855151427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1574114.7 -68260.075 -1581958.7 -68600.22 328.97518 328.97518 47433.48 47433.48 2861.9599 2899.8809 37000 -1574061.4 -68257.763 -1581922.5 -68598.652 329.69538 329.69538 47431.424 47431.424 8739.4246 8855.222 Loop time of 3114.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 865.170 hours/ns, 0.321 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2151.3 | 2151.3 | 2151.3 | 0.0 | 69.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40891 | 0.40891 | 0.40891 | 0.0 | 0.01 Output | 0.0049109 | 0.0049109 | 0.0049109 | 0.0 | 0.00 Modify | 962.7 | 962.7 | 962.7 | 0.0 | 30.91 Other | | 0.2095 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48827e+06 ave 6.48827e+06 max 6.48827e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488274 Ave neighs/atom = 811.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.409130978827, Press = 13.376511071695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1574061.4 -68257.763 -1581922.5 -68598.652 329.69538 329.69538 47431.424 47431.424 8739.4246 8855.222 38000 -1573965.8 -68253.617 -1581829.2 -68594.607 329.79259 329.79259 47432.954 47432.954 -6574.6031 -6661.7166 Loop time of 3120.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 866.913 hours/ns, 0.320 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2166.3 | 2166.3 | 2166.3 | 0.0 | 69.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44771 | 0.44771 | 0.44771 | 0.0 | 0.01 Output | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 0.00 Modify | 953.85 | 953.85 | 953.85 | 0.0 | 30.56 Other | | 0.2441 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48894e+06 ave 6.48894e+06 max 6.48894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488936 Ave neighs/atom = 811.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.368034369916, Press = 14.6500071282001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1573965.8 -68253.617 -1581829.2 -68594.607 329.79259 329.79259 47432.954 47432.954 -6574.6031 -6661.7166 39000 -1573779.6 -68245.543 -1581770.4 -68592.056 335.13434 335.13434 47432.168 47432.168 1772.3649 1795.8487 Loop time of 3128.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 868.963 hours/ns, 0.320 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2167.5 | 2167.5 | 2167.5 | 0.0 | 69.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50558 | 0.50558 | 0.50558 | 0.0 | 0.02 Output | 0.012997 | 0.012997 | 0.012997 | 0.0 | 0.00 Modify | 960.12 | 960.12 | 960.12 | 0.0 | 30.69 Other | | 0.1547 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48892e+06 ave 6.48892e+06 max 6.48892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488925 Ave neighs/atom = 811.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.412046132982, Press = -4.55518147012031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1573779.6 -68245.543 -1581770.4 -68592.056 335.13434 335.13434 47432.168 47432.168 1772.3649 1795.8487 40000 -1573903 -68250.892 -1581900 -68597.677 335.39786 335.39786 47445 47445 -42401.85 -42963.674 Loop time of 3132.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 870.004 hours/ns, 0.319 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2160.2 | 2160.2 | 2160.2 | 0.0 | 68.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40233 | 0.40233 | 0.40233 | 0.0 | 0.01 Output | 0.016095 | 0.016095 | 0.016095 | 0.0 | 0.00 Modify | 971.29 | 971.29 | 971.29 | 0.0 | 31.01 Other | | 0.09796 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488678 Ave neighs/atom = 811.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.430293260734, Press = 5.6356250153553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1573903 -68250.892 -1581900 -68597.677 335.39786 335.39786 47445 47445 -42401.85 -42963.674 41000 -1573896.6 -68250.617 -1581782.5 -68592.579 330.73341 330.73341 47452.607 47452.607 -14975.084 -15173.504 Loop time of 3107.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 863.215 hours/ns, 0.322 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2158.7 | 2158.7 | 2158.7 | 0.0 | 69.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44251 | 0.44251 | 0.44251 | 0.0 | 0.01 Output | 0.0045362 | 0.0045362 | 0.0045362 | 0.0 | 0.00 Modify | 948.1 | 948.1 | 948.1 | 0.0 | 30.51 Other | | 0.2967 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48749e+06 ave 6.48749e+06 max 6.48749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487494 Ave neighs/atom = 810.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.42640181596, Press = 18.4220723817195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1573896.6 -68250.617 -1581782.5 -68592.579 330.73341 330.73341 47452.607 47452.607 -14975.084 -15173.504 42000 -1574076.9 -68258.436 -1581960.2 -68600.288 330.62733 330.62733 47429.466 47429.466 -6941.8003 -7033.7792 Loop time of 3114.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 865.073 hours/ns, 0.321 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2156.1 | 2156.1 | 2156.1 | 0.0 | 69.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41662 | 0.41662 | 0.41662 | 0.0 | 0.01 Output | 0.0054879 | 0.0054879 | 0.0054879 | 0.0 | 0.00 Modify | 957.47 | 957.47 | 957.47 | 0.0 | 30.74 Other | | 0.2538 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48615e+06 ave 6.48615e+06 max 6.48615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486150 Ave neighs/atom = 810.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.406339336881, Press = 20.6766849102427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1574076.9 -68258.436 -1581960.2 -68600.288 330.62733 330.62733 47429.466 47429.466 -6941.8003 -7033.7792 43000 -1573965.6 -68253.609 -1581817.1 -68594.081 329.29177 329.29177 47437.183 47437.183 10159.483 10294.097 Loop time of 3122.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 867.307 hours/ns, 0.320 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2166.1 | 2166.1 | 2166.1 | 0.0 | 69.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4355 | 0.4355 | 0.4355 | 0.0 | 0.01 Output | 0.015208 | 0.015208 | 0.015208 | 0.0 | 0.00 Modify | 955.56 | 955.56 | 955.56 | 0.0 | 30.60 Other | | 0.1775 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488684 Ave neighs/atom = 811.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.360361505494, Press = 10.1895987001586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1573965.6 -68253.609 -1581817.1 -68594.081 329.29177 329.29177 47437.183 47437.183 10159.483 10294.097 44000 -1573914.8 -68251.406 -1581785.4 -68592.706 330.09268 330.09268 47430.632 47430.632 -4091.6313 -4145.8455 Loop time of 3206.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 890.785 hours/ns, 0.312 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2241.4 | 2241.4 | 2241.4 | 0.0 | 69.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49801 | 0.49801 | 0.49801 | 0.0 | 0.02 Output | 0.005393 | 0.005393 | 0.005393 | 0.0 | 0.00 Modify | 964.45 | 964.45 | 964.45 | 0.0 | 30.07 Other | | 0.4527 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48754e+06 ave 6.48754e+06 max 6.48754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487536 Ave neighs/atom = 810.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.348351573233, Press = 2.4317544270995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1573914.8 -68251.406 -1581785.4 -68592.706 330.09268 330.09268 47430.632 47430.632 -4091.6313 -4145.8454 45000 -1573971 -68253.841 -1581824.1 -68594.382 329.35868 329.35868 47433.335 47433.335 24281.577 24603.308 Loop time of 2957.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 821.476 hours/ns, 0.338 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2059.8 | 2059.8 | 2059.8 | 0.0 | 69.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4242 | 0.4242 | 0.4242 | 0.0 | 0.01 Output | 0.0044479 | 0.0044479 | 0.0044479 | 0.0 | 0.00 Modify | 896.76 | 896.76 | 896.76 | 0.0 | 30.32 Other | | 0.3293 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48946e+06 ave 6.48946e+06 max 6.48946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489464 Ave neighs/atom = 811.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.343431517343, Press = -0.616221075041113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1573971 -68253.841 -1581824.1 -68594.382 329.35868 329.35868 47433.335 47433.335 24281.577 24603.308 46000 -1573907.5 -68251.087 -1581778.1 -68592.39 330.09543 330.09543 47444.885 47444.885 490.20611 496.70134 Loop time of 2924.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 812.343 hours/ns, 0.342 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2057.1 | 2057.1 | 2057.1 | 0.0 | 70.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40197 | 0.40197 | 0.40197 | 0.0 | 0.01 Output | 0.015879 | 0.015879 | 0.015879 | 0.0 | 0.00 Modify | 866.65 | 866.65 | 866.65 | 0.0 | 29.63 Other | | 0.2308 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48864e+06 ave 6.48864e+06 max 6.48864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488636 Ave neighs/atom = 811.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.315786806672, Press = -5.83666436166201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1573907.5 -68251.087 -1581778.1 -68592.39 330.09543 330.09543 47444.885 47444.885 490.20611 496.70134 47000 -1573872.5 -68249.571 -1581843.3 -68595.219 334.29791 334.29791 47432.123 47432.123 -5894.0538 -5972.15 Loop time of 2925.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 812.629 hours/ns, 0.342 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2047.4 | 2047.4 | 2047.4 | 0.0 | 69.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39651 | 0.39651 | 0.39651 | 0.0 | 0.01 Output | 0.01784 | 0.01784 | 0.01784 | 0.0 | 0.00 Modify | 877.32 | 877.32 | 877.32 | 0.0 | 29.99 Other | | 0.3215 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48696e+06 ave 6.48696e+06 max 6.48696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486955 Ave neighs/atom = 810.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.358689938884, Press = -31.7512209577778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1573872.5 -68249.571 -1581843.3 -68595.219 334.29791 334.29791 47432.123 47432.123 -5894.0538 -5972.15 48000 -1573852.4 -68248.698 -1581836.1 -68594.904 334.83813 334.83813 47438.844 47438.844 -6337.9325 -6421.9101 Loop time of 3274.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 909.569 hours/ns, 0.305 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2228.6 | 2228.6 | 2228.6 | 0.0 | 68.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60452 | 0.60452 | 0.60452 | 0.0 | 0.02 Output | 0.008049 | 0.008049 | 0.008049 | 0.0 | 0.00 Modify | 1045.1 | 1045.1 | 1045.1 | 0.0 | 31.92 Other | | 0.1721 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48934e+06 ave 6.48934e+06 max 6.48934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489337 Ave neighs/atom = 811.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.391101777488, Press = -51.7289751237107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1573852.4 -68248.698 -1581836.1 -68594.904 334.83813 334.83813 47438.844 47438.844 -6337.9325 -6421.9101 49000 -1573993.8 -68254.832 -1581848.8 -68595.457 329.43988 329.43988 47447.689 47447.689 13198.372 13373.25 Loop time of 3141.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 872.512 hours/ns, 0.318 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2160.3 | 2160.3 | 2160.3 | 0.0 | 68.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48524 | 0.48524 | 0.48524 | 0.0 | 0.02 Output | 0.0044079 | 0.0044079 | 0.0044079 | 0.0 | 0.00 Modify | 980.13 | 980.13 | 980.13 | 0.0 | 31.20 Other | | 0.1263 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48777e+06 ave 6.48777e+06 max 6.48777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487766 Ave neighs/atom = 810.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.414019536029, Press = -43.6389795692907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1573993.8 -68254.832 -1581848.8 -68595.457 329.43988 329.43988 47447.689 47447.689 13198.372 13373.25 50000 -1573989 -68254.622 -1581891.2 -68597.296 331.42181 331.42181 47440.875 47440.875 -6519.3687 -6605.7503 Loop time of 2802.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 778.596 hours/ns, 0.357 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1969.1 | 1969.1 | 1969.1 | 0.0 | 70.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35076 | 0.35076 | 0.35076 | 0.0 | 0.01 Output | 0.011976 | 0.011976 | 0.011976 | 0.0 | 0.00 Modify | 833.29 | 833.29 | 833.29 | 0.0 | 29.73 Other | | 0.1393 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48714e+06 ave 6.48714e+06 max 6.48714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487141 Ave neighs/atom = 810.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.43015646739, Press = -39.360038431965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1573989 -68254.622 -1581891.2 -68597.296 331.42181 331.42181 47440.875 47440.875 -6519.3687 -6605.7503 51000 -1573891.5 -68250.393 -1581759.7 -68591.59 329.99349 329.99349 47432.764 47432.764 22617.411 22917.092 Loop time of 2781.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 772.563 hours/ns, 0.360 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1948.9 | 1948.9 | 1948.9 | 0.0 | 70.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47057 | 0.47057 | 0.47057 | 0.0 | 0.02 Output | 0.005367 | 0.005367 | 0.005367 | 0.0 | 0.00 Modify | 831.69 | 831.69 | 831.69 | 0.0 | 29.90 Other | | 0.1696 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48767e+06 ave 6.48767e+06 max 6.48767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487667 Ave neighs/atom = 810.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.402466621078, Press = -29.0492116971974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1573891.5 -68250.393 -1581759.7 -68591.59 329.99349 329.99349 47432.764 47432.764 22617.411 22917.092 52000 -1573766 -68244.951 -1581681.5 -68588.203 331.98051 331.98051 47446.12 47446.12 7305.0903 7401.8828 Loop time of 2794.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 776.337 hours/ns, 0.358 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1954.4 | 1954.4 | 1954.4 | 0.0 | 69.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38938 | 0.38938 | 0.38938 | 0.0 | 0.01 Output | 0.0077059 | 0.0077059 | 0.0077059 | 0.0 | 0.00 Modify | 839.94 | 839.94 | 839.94 | 0.0 | 30.05 Other | | 0.1298 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48866e+06 ave 6.48866e+06 max 6.48866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488663 Ave neighs/atom = 811.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.448185642965, Press = -23.9602621093749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1573766 -68244.951 -1581681.5 -68588.203 331.98051 331.98051 47446.12 47446.12 7305.0903 7401.8828 53000 -1573927.7 -68251.964 -1581732 -68590.391 327.3141 327.3141 47431.717 47431.717 -4503.2906 -4562.9592 Loop time of 2797.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 777.036 hours/ns, 0.357 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1958.2 | 1958.2 | 1958.2 | 0.0 | 70.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39319 | 0.39319 | 0.39319 | 0.0 | 0.01 Output | 0.0084598 | 0.0084598 | 0.0084598 | 0.0 | 0.00 Modify | 838.59 | 838.59 | 838.59 | 0.0 | 29.98 Other | | 0.1474 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48703e+06 ave 6.48703e+06 max 6.48703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487031 Ave neighs/atom = 810.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.428264487279, Press = 0.241536145294695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1573927.7 -68251.964 -1581732 -68590.391 327.3141 327.3141 47431.717 47431.717 -4503.2905 -4562.9591 54000 -1573719.2 -68242.922 -1581638.2 -68586.323 332.12444 332.12444 47429.832 47429.832 1205.5945 1221.5686 Loop time of 2801.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 778.090 hours/ns, 0.357 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1973.2 | 1973.2 | 1973.2 | 0.0 | 70.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39363 | 0.39363 | 0.39363 | 0.0 | 0.01 Output | 0.0059628 | 0.0059628 | 0.0059628 | 0.0 | 0.00 Modify | 827.36 | 827.36 | 827.36 | 0.0 | 29.54 Other | | 0.207 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48934e+06 ave 6.48934e+06 max 6.48934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489343 Ave neighs/atom = 811.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.428843239805, Press = 3.26098217209849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1573719.2 -68242.922 -1581638.2 -68586.323 332.12444 332.12444 47429.832 47429.832 1205.5945 1221.5686 55000 -1573931.9 -68252.148 -1581880.7 -68596.84 333.37286 333.37286 47434.599 47434.599 -12014.76 -12173.956 Loop time of 2786.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 773.958 hours/ns, 0.359 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1950.9 | 1950.9 | 1950.9 | 0.0 | 70.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40718 | 0.40718 | 0.40718 | 0.0 | 0.01 Output | 0.0059249 | 0.0059249 | 0.0059249 | 0.0 | 0.00 Modify | 834.64 | 834.64 | 834.64 | 0.0 | 29.96 Other | | 0.2995 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48922e+06 ave 6.48922e+06 max 6.48922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489218 Ave neighs/atom = 811.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.454329489532, Press = -8.48988099727755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1573931.9 -68252.148 -1581880.7 -68596.84 333.37286 333.37286 47434.599 47434.599 -12014.76 -12173.956 56000 -1573899.7 -68250.751 -1581748.6 -68591.112 329.1843 329.1843 47440.768 47440.768 -9496.7343 -9622.566 Loop time of 2829.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 786.003 hours/ns, 0.353 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1988.5 | 1988.5 | 1988.5 | 0.0 | 70.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40755 | 0.40755 | 0.40755 | 0.0 | 0.01 Output | 0.0044079 | 0.0044079 | 0.0044079 | 0.0 | 0.00 Modify | 840.52 | 840.52 | 840.52 | 0.0 | 29.70 Other | | 0.1815 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48885e+06 ave 6.48885e+06 max 6.48885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488846 Ave neighs/atom = 811.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.463693355975, Press = 0.42475163354758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1573899.7 -68250.751 -1581748.6 -68591.112 329.1843 329.1843 47440.768 47440.768 -9496.7343 -9622.566 57000 -1573879.1 -68249.858 -1581752.1 -68591.264 330.19602 330.19602 47424.787 47424.787 34106.112 34558.018 Loop time of 2811.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 780.873 hours/ns, 0.356 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1976.3 | 1976.3 | 1976.3 | 0.0 | 70.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3981 | 0.3981 | 0.3981 | 0.0 | 0.01 Output | 0.0049579 | 0.0049579 | 0.0049579 | 0.0 | 0.00 Modify | 834.15 | 834.15 | 834.15 | 0.0 | 29.67 Other | | 0.3152 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48756e+06 ave 6.48756e+06 max 6.48756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487558 Ave neighs/atom = 810.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.468271310146, Press = 22.8792490348132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1573879.1 -68249.858 -1581752.1 -68591.264 330.19602 330.19602 47424.787 47424.787 34106.112 34558.018 58000 -1573997.3 -68254.982 -1581801.8 -68593.416 327.32125 327.32125 47435.464 47435.464 -435.56681 -441.33807 Loop time of 2784.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 773.351 hours/ns, 0.359 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1949.3 | 1949.3 | 1949.3 | 0.0 | 70.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40156 | 0.40156 | 0.40156 | 0.0 | 0.01 Output | 0.0052302 | 0.0052302 | 0.0052302 | 0.0 | 0.00 Modify | 834.12 | 834.12 | 834.12 | 0.0 | 29.96 Other | | 0.1956 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49036e+06 ave 6.49036e+06 max 6.49036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490362 Ave neighs/atom = 811.295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.44958898038, Press = 18.9330674632995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1573997.3 -68254.982 -1581801.8 -68593.416 327.32125 327.32125 47435.464 47435.464 -435.5668 -441.33806 59000 -1573906 -68251.024 -1581812.7 -68593.889 331.60649 331.60649 47429.645 47429.645 5225.4472 5294.6844 Loop time of 2757.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 766.022 hours/ns, 0.363 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1917 | 1917 | 1917 | 0.0 | 69.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39557 | 0.39557 | 0.39557 | 0.0 | 0.01 Output | 0.011422 | 0.011422 | 0.011422 | 0.0 | 0.00 Modify | 840.16 | 840.16 | 840.16 | 0.0 | 30.47 Other | | 0.1257 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48814e+06 ave 6.48814e+06 max 6.48814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488137 Ave neighs/atom = 811.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.441662382352, Press = 2.08469681950077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1573906 -68251.024 -1581812.7 -68593.889 331.60649 331.60649 47429.645 47429.645 5225.4472 5294.6844 60000 -1573942.7 -68252.616 -1581843.3 -68595.215 331.34906 331.34906 47441.769 47441.769 9860.2179 9990.8658 Loop time of 2761.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 767.133 hours/ns, 0.362 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1919.5 | 1919.5 | 1919.5 | 0.0 | 69.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39123 | 0.39123 | 0.39123 | 0.0 | 0.01 Output | 0.0054669 | 0.0054669 | 0.0054669 | 0.0 | 0.00 Modify | 841.66 | 841.66 | 841.66 | 0.0 | 30.48 Other | | 0.1229 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48887e+06 ave 6.48887e+06 max 6.48887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488868 Ave neighs/atom = 811.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.459848331719, Press = 4.67859485380129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -1573942.7 -68252.616 -1581843.3 -68595.215 331.34906 331.34906 47441.769 47441.769 9860.2179 9990.8658 61000 -1573968.8 -68253.747 -1581884.1 -68596.986 331.9679 331.9679 47439.489 47439.489 -6430.2226 -6515.4231 Loop time of 2783.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 773.195 hours/ns, 0.359 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1942.3 | 1942.3 | 1942.3 | 0.0 | 69.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41134 | 0.41134 | 0.41134 | 0.0 | 0.01 Output | 0.008292 | 0.008292 | 0.008292 | 0.0 | 0.00 Modify | 840.64 | 840.64 | 840.64 | 0.0 | 30.20 Other | | 0.1301 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4876e+06 ave 6.4876e+06 max 6.4876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487603 Ave neighs/atom = 810.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.440542679824, Press = 6.67299682886834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -1573968.8 -68253.747 -1581884.1 -68596.986 331.9679 331.9679 47439.489 47439.489 -6430.2226 -6515.4231 62000 -1573936 -68252.323 -1581633.4 -68586.114 322.83076 322.83076 47436.22 47436.22 -3123.0909 -3164.4719 Loop time of 2783.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 773.308 hours/ns, 0.359 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1933.2 | 1933.2 | 1933.2 | 0.0 | 69.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3868 | 0.3868 | 0.3868 | 0.0 | 0.01 Output | 0.005146 | 0.005146 | 0.005146 | 0.0 | 0.00 Modify | 850.16 | 850.16 | 850.16 | 0.0 | 30.54 Other | | 0.1549 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48816e+06 ave 6.48816e+06 max 6.48816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488163 Ave neighs/atom = 811.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.42373982682, Press = -1.6275444332817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -1573936 -68252.323 -1581633.4 -68586.114 322.83076 322.83076 47436.22 47436.22 -3123.0909 -3164.4719 63000 -1573718 -68242.871 -1581723.7 -68590.029 335.75809 335.75809 47434.149 47434.149 5915.3131 5993.691 Loop time of 2785.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 773.826 hours/ns, 0.359 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1936.1 | 1936.1 | 1936.1 | 0.0 | 69.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4654 | 0.4654 | 0.4654 | 0.0 | 0.02 Output | 0.011129 | 0.011129 | 0.011129 | 0.0 | 0.00 Modify | 848.99 | 848.99 | 848.99 | 0.0 | 30.48 Other | | 0.1731 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48843e+06 ave 6.48843e+06 max 6.48843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488429 Ave neighs/atom = 811.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.43732460467, Press = 1.02592616552877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -1573718 -68242.871 -1581723.7 -68590.029 335.75809 335.75809 47434.149 47434.149 5915.3131 5993.691 64000 -1573961 -68253.407 -1581939.6 -68599.391 334.6233 334.6233 47418.493 47418.493 25434.854 25771.866 Loop time of 2790.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 775.176 hours/ns, 0.358 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1941.9 | 1941.9 | 1941.9 | 0.0 | 69.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36794 | 0.36794 | 0.36794 | 0.0 | 0.01 Output | 0.007076 | 0.007076 | 0.007076 | 0.0 | 0.00 Modify | 848.27 | 848.27 | 848.27 | 0.0 | 30.40 Other | | 0.1187 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488678 Ave neighs/atom = 811.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.440216873105, Press = 6.34611364113193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -1573961 -68253.407 -1581939.6 -68599.391 334.6233 334.6233 47418.493 47418.493 25434.854 25771.866 65000 -1573896.3 -68250.602 -1581735.2 -68590.53 328.76569 328.76569 47430.53 47430.53 14041.639 14227.691 Loop time of 2798.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 777.495 hours/ns, 0.357 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1942.3 | 1942.3 | 1942.3 | 0.0 | 69.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44455 | 0.44455 | 0.44455 | 0.0 | 0.02 Output | 0.0062981 | 0.0062981 | 0.0062981 | 0.0 | 0.00 Modify | 856.04 | 856.04 | 856.04 | 0.0 | 30.58 Other | | 0.1692 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49089e+06 ave 6.49089e+06 max 6.49089e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490887 Ave neighs/atom = 811.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.443152447556, Press = -3.59985769348885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -1573896.3 -68250.602 -1581735.2 -68590.53 328.76569 328.76569 47430.53 47430.53 14041.639 14227.691 66000 -1574086.2 -68258.838 -1581903.4 -68597.822 327.85245 327.85245 47432.316 47432.316 13757.282 13939.566 Loop time of 2817.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 782.691 hours/ns, 0.355 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1961.7 | 1961.7 | 1961.7 | 0.0 | 69.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4096 | 0.4096 | 0.4096 | 0.0 | 0.01 Output | 0.0056241 | 0.0056241 | 0.0056241 | 0.0 | 0.00 Modify | 855.5 | 855.5 | 855.5 | 0.0 | 30.36 Other | | 0.106 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4891e+06 ave 6.4891e+06 max 6.4891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489103 Ave neighs/atom = 811.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.429288765241, Press = -2.86792144077937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -1574086.2 -68258.838 -1581903.4 -68597.822 327.85245 327.85245 47432.316 47432.316 13757.282 13939.566 67000 -1573956.1 -68253.194 -1581819.8 -68594.2 329.80832 329.80832 47439.662 47439.662 -4812.505 -4876.2707 Loop time of 2818.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 782.884 hours/ns, 0.355 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1959.6 | 1959.6 | 1959.6 | 0.0 | 69.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40295 | 0.40295 | 0.40295 | 0.0 | 0.01 Output | 0.0058811 | 0.0058811 | 0.0058811 | 0.0 | 0.00 Modify | 858.21 | 858.21 | 858.21 | 0.0 | 30.45 Other | | 0.1102 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4892e+06 ave 6.4892e+06 max 6.4892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489204 Ave neighs/atom = 811.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.397639913498, Press = -19.834333101026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -1573956.1 -68253.194 -1581819.8 -68594.2 329.80832 329.80832 47439.662 47439.662 -4812.505 -4876.2707 68000 -1573718.6 -68242.896 -1581576.4 -68583.644 329.55857 329.55857 47430.825 47430.825 696.30136 705.52736 Loop time of 2818.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 782.922 hours/ns, 0.355 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1961.9 | 1961.9 | 1961.9 | 0.0 | 69.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33365 | 0.33365 | 0.33365 | 0.0 | 0.01 Output | 0.0082021 | 0.0082021 | 0.0082021 | 0.0 | 0.00 Modify | 856.18 | 856.18 | 856.18 | 0.0 | 30.38 Other | | 0.1308 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48784e+06 ave 6.48784e+06 max 6.48784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487844 Ave neighs/atom = 810.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.403111129819, Press = -11.2807408064559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -1573718.6 -68242.896 -1581576.4 -68583.644 329.55857 329.55857 47430.825 47430.825 696.30137 705.52736 69000 -1573764.1 -68244.868 -1581790.2 -68592.915 336.61804 336.61804 47443.17 47443.17 -4859.095 -4923.478 Loop time of 2777.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 771.412 hours/ns, 0.360 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1909.2 | 1909.2 | 1909.2 | 0.0 | 68.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4458 | 0.4458 | 0.4458 | 0.0 | 0.02 Output | 0.0070159 | 0.0070159 | 0.0070159 | 0.0 | 0.00 Modify | 867.3 | 867.3 | 867.3 | 0.0 | 31.23 Other | | 0.128 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48938e+06 ave 6.48938e+06 max 6.48938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489376 Ave neighs/atom = 811.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.461855665526, Press = -17.7261966746516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -1573764.1 -68244.868 -1581790.2 -68592.915 336.61804 336.61804 47443.17 47443.17 -4859.095 -4923.478 70000 -1573877.6 -68249.79 -1581774.6 -68592.236 331.2007 331.2007 47438.074 47438.074 16635.835 16856.26 Loop time of 2754.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 765.253 hours/ns, 0.363 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1856.1 | 1856.1 | 1856.1 | 0.0 | 67.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37273 | 0.37273 | 0.37273 | 0.0 | 0.01 Output | 0.008914 | 0.008914 | 0.008914 | 0.0 | 0.00 Modify | 898.39 | 898.39 | 898.39 | 0.0 | 32.61 Other | | 0.08651 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48697e+06 ave 6.48697e+06 max 6.48697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486974 Ave neighs/atom = 810.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.484588349866, Press = -21.335675927857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -1573877.6 -68249.79 -1581774.6 -68592.236 331.2007 331.2007 47438.074 47438.074 16635.835 16856.26 71000 -1573967.3 -68253.683 -1581781.9 -68592.557 327.746 327.746 47444.861 47444.861 1591.064 1612.1456 Loop time of 2743.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 762.168 hours/ns, 0.364 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1846.2 | 1846.2 | 1846.2 | 0.0 | 67.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34493 | 0.34493 | 0.34493 | 0.0 | 0.01 Output | 0.0064149 | 0.0064149 | 0.0064149 | 0.0 | 0.00 Modify | 897.22 | 897.22 | 897.22 | 0.0 | 32.70 Other | | 0.0743 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48796e+06 ave 6.48796e+06 max 6.48796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487962 Ave neighs/atom = 810.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.477364584049, Press = -19.5773767648738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -1573967.3 -68253.683 -1581781.9 -68592.557 327.746 327.746 47444.861 47444.861 1591.064 1612.1456 72000 -1573912.8 -68251.317 -1581805.6 -68593.581 331.025 331.025 47436.112 47436.112 7517.8891 7617.5011 Loop time of 2757.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 765.853 hours/ns, 0.363 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1855.8 | 1855.8 | 1855.8 | 0.0 | 67.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38027 | 0.38027 | 0.38027 | 0.0 | 0.01 Output | 0.009742 | 0.009742 | 0.009742 | 0.0 | 0.00 Modify | 900.72 | 900.72 | 900.72 | 0.0 | 32.67 Other | | 0.1274 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48764e+06 ave 6.48764e+06 max 6.48764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487637 Ave neighs/atom = 810.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.463137974457, Press = -11.9240988260267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -1573912.8 -68251.317 -1581805.6 -68593.581 331.025 331.025 47436.112 47436.112 7517.8891 7617.5011 73000 -1573834.6 -68247.926 -1581736.5 -68590.586 331.40866 331.40866 47441.165 47441.165 -17605.674 -17838.949 Loop time of 2768.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 768.910 hours/ns, 0.361 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1862.9 | 1862.9 | 1862.9 | 0.0 | 67.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36998 | 0.36998 | 0.36998 | 0.0 | 0.01 Output | 0.005722 | 0.005722 | 0.005722 | 0.0 | 0.00 Modify | 904.7 | 904.7 | 904.7 | 0.0 | 32.68 Other | | 0.1165 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48871e+06 ave 6.48871e+06 max 6.48871e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488712 Ave neighs/atom = 811.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.477206659865, Press = -6.88216815015389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -1573834.6 -68247.926 -1581736.5 -68590.586 331.40866 331.40866 47441.165 47441.165 -17605.674 -17838.949 74000 -1573958.9 -68253.316 -1581771.9 -68592.122 327.68002 327.68002 47436.478 47436.478 -21965.542 -22256.585 Loop time of 2779.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 771.965 hours/ns, 0.360 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1865.4 | 1865.4 | 1865.4 | 0.0 | 67.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4359 | 0.4359 | 0.4359 | 0.0 | 0.02 Output | 0.0065398 | 0.0065398 | 0.0065398 | 0.0 | 0.00 Modify | 913.11 | 913.11 | 913.11 | 0.0 | 32.86 Other | | 0.08536 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48735e+06 ave 6.48735e+06 max 6.48735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487346 Ave neighs/atom = 810.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.467215541711, Press = -6.94862130437295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -1573958.9 -68253.316 -1581771.9 -68592.122 327.68002 327.68002 47436.478 47436.478 -21965.542 -22256.585 75000 -1573938.7 -68252.443 -1581955.1 -68600.064 336.20637 336.20637 47441.243 47441.243 -10521.395 -10660.804 Loop time of 2807.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 779.849 hours/ns, 0.356 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1888 | 1888 | 1888 | 0.0 | 67.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34585 | 0.34585 | 0.34585 | 0.0 | 0.01 Output | 0.0075481 | 0.0075481 | 0.0075481 | 0.0 | 0.00 Modify | 918.98 | 918.98 | 918.98 | 0.0 | 32.73 Other | | 0.1016 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48812e+06 ave 6.48812e+06 max 6.48812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488124 Ave neighs/atom = 811.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.458815705716, Press = -0.837305553384795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -1573938.7 -68252.443 -1581955.1 -68600.064 336.20637 336.20637 47441.243 47441.243 -10521.395 -10660.804 76000 -1573984.3 -68254.42 -1581832.3 -68594.74 329.14475 329.14475 47442.872 47442.872 -5431.5046 -5503.472 Loop time of 3189.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 885.849 hours/ns, 0.314 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2243.2 | 2243.2 | 2243.2 | 0.0 | 70.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45685 | 0.45685 | 0.45685 | 0.0 | 0.01 Output | 0.0062389 | 0.0062389 | 0.0062389 | 0.0 | 0.00 Modify | 945.15 | 945.15 | 945.15 | 0.0 | 29.64 Other | | 0.2849 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48713e+06 ave 6.48713e+06 max 6.48713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487129 Ave neighs/atom = 810.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.437375362838, Press = -9.32697881316319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -1573984.3 -68254.42 -1581832.3 -68594.74 329.14475 329.14475 47442.872 47442.872 -5431.5046 -5503.472 77000 -1573979.7 -68254.221 -1581876.5 -68596.656 331.19059 331.19059 47430.902 47430.902 -7924.1439 -8029.1388 Loop time of 2783.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 773.267 hours/ns, 0.359 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1865.5 | 1865.5 | 1865.5 | 0.0 | 67.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40413 | 0.40413 | 0.40413 | 0.0 | 0.01 Output | 0.007309 | 0.007309 | 0.007309 | 0.0 | 0.00 Modify | 917.68 | 917.68 | 917.68 | 0.0 | 32.97 Other | | 0.1403 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48735e+06 ave 6.48735e+06 max 6.48735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487346 Ave neighs/atom = 810.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.403964655154, Press = -7.88730951526331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -1573979.7 -68254.221 -1581876.5 -68596.656 331.19059 331.19059 47430.902 47430.902 -7924.1439 -8029.1388 78000 -1573991.7 -68254.738 -1581881.5 -68596.873 330.9 330.9 47436.039 47436.039 -8564.7973 -8678.2808 Loop time of 2803.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 778.743 hours/ns, 0.357 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1885 | 1885 | 1885 | 0.0 | 67.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37769 | 0.37769 | 0.37769 | 0.0 | 0.01 Output | 0.0030279 | 0.0030279 | 0.0030279 | 0.0 | 0.00 Modify | 918.05 | 918.05 | 918.05 | 0.0 | 32.75 Other | | 0.07633 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48905e+06 ave 6.48905e+06 max 6.48905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489053 Ave neighs/atom = 811.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.385416132818, Press = -23.3418594767556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -1573991.7 -68254.738 -1581881.5 -68596.873 330.9 330.9 47436.039 47436.039 -8564.7973 -8678.2808 79000 -1573822.3 -68247.392 -1581848 -68595.423 336.60296 336.60296 47433.21 47433.21 -21266.931 -21548.718 Loop time of 2776.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 771.344 hours/ns, 0.360 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1860.4 | 1860.4 | 1860.4 | 0.0 | 67.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40259 | 0.40259 | 0.40259 | 0.0 | 0.01 Output | 0.008004 | 0.008004 | 0.008004 | 0.0 | 0.00 Modify | 915.88 | 915.88 | 915.88 | 0.0 | 32.98 Other | | 0.1893 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48852e+06 ave 6.48852e+06 max 6.48852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488516 Ave neighs/atom = 811.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.380230959131, Press = -25.9374946375691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -1573822.3 -68247.392 -1581848 -68595.423 336.60296 336.60296 47433.21 47433.21 -21266.931 -21548.718 80000 -1573826.1 -68247.56 -1581873.8 -68596.539 337.5201 337.5201 47439.703 47439.703 -43313.75 -43887.657 Loop time of 2339.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 649.893 hours/ns, 0.427 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1546.1 | 1546.1 | 1546.1 | 0.0 | 66.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33368 | 0.33368 | 0.33368 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 793.14 | 793.14 | 793.14 | 0.0 | 33.90 Other | | 0.06381 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488682 Ave neighs/atom = 811.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.410348622108, Press = -37.155015549168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -1573826.1 -68247.56 -1581873.8 -68596.539 337.5201 337.5201 47439.703 47439.703 -43313.75 -43887.657 81000 -1573839.2 -68248.128 -1581720.2 -68589.878 330.5275 330.5275 47429.514 47429.514 -5138.5472 -5206.6329 Loop time of 2334.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 648.547 hours/ns, 0.428 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1537.8 | 1537.8 | 1537.8 | 0.0 | 65.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3089 | 0.3089 | 0.3089 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 796.63 | 796.63 | 796.63 | 0.0 | 34.12 Other | | 0.07806 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48818e+06 ave 6.48818e+06 max 6.48818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488178 Ave neighs/atom = 811.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.423602437725, Press = -43.0784393993773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -1573839.2 -68248.128 -1581720.2 -68589.878 330.5275 330.5275 47429.514 47429.514 -5138.5472 -5206.6329 82000 -1573806.3 -68246.701 -1581775.1 -68592.26 334.21209 334.21209 47439.648 47439.648 9200.086 9321.9871 Loop time of 2373.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.299 hours/ns, 0.421 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1565.8 | 1565.8 | 1565.8 | 0.0 | 65.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34212 | 0.34212 | 0.34212 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 807.22 | 807.22 | 807.22 | 0.0 | 34.01 Other | | 0.08036 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48934e+06 ave 6.48934e+06 max 6.48934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489335 Ave neighs/atom = 811.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.439637433071, Press = -52.6026848084459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -1573806.3 -68246.701 -1581775.1 -68592.26 334.21209 334.21209 47439.648 47439.648 9200.086 9321.9871 83000 -1573964.4 -68253.556 -1581861.7 -68596.013 331.2124 331.2124 47433.256 47433.256 1480.6751 1500.294 Loop time of 2365.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 657.048 hours/ns, 0.423 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1567.1 | 1567.1 | 1567.1 | 0.0 | 66.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31541 | 0.31541 | 0.31541 | 0.0 | 0.01 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 797.92 | 797.92 | 797.92 | 0.0 | 33.73 Other | | 0.06455 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48841e+06 ave 6.48841e+06 max 6.48841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488413 Ave neighs/atom = 811.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.447618269489, Press = -46.4768287092879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -1573964.4 -68253.556 -1581861.7 -68596.013 331.2124 331.2124 47433.256 47433.256 1480.6751 1500.2941 84000 -1574097.7 -68259.337 -1581897.2 -68597.556 327.11296 327.11296 47438.175 47438.175 2609.3719 2643.9461 Loop time of 2334.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 648.365 hours/ns, 0.428 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1536.4 | 1536.4 | 1536.4 | 0.0 | 65.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35096 | 0.35096 | 0.35096 | 0.0 | 0.02 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 797.27 | 797.27 | 797.27 | 0.0 | 34.16 Other | | 0.09222 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48854e+06 ave 6.48854e+06 max 6.48854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488543 Ave neighs/atom = 811.068 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.420880038142, Press = -38.9446708884015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -1574097.7 -68259.337 -1581897.2 -68597.556 327.11296 327.11296 47438.175 47438.175 2609.3719 2643.9461 85000 -1574004.4 -68255.29 -1581949 -68599.802 333.19921 333.19921 47430.875 47430.875 -1509.7568 -1529.761 Loop time of 2372.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 658.987 hours/ns, 0.422 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1564.3 | 1564.3 | 1564.3 | 0.0 | 65.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28176 | 0.28176 | 0.28176 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 807.67 | 807.67 | 807.67 | 0.0 | 34.04 Other | | 0.06463 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48849e+06 ave 6.48849e+06 max 6.48849e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488486 Ave neighs/atom = 811.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.398073023317, Press = -44.9972484299961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -1574004.4 -68255.29 -1581949 -68599.802 333.19921 333.19921 47430.875 47430.875 -1509.7568 -1529.761 86000 -1573873 -68249.594 -1581847.6 -68595.405 334.45561 334.45561 47430.747 47430.747 31576.188 31994.572 Loop time of 2393.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 664.924 hours/ns, 0.418 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1578.7 | 1578.7 | 1578.7 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27795 | 0.27795 | 0.27795 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 814.62 | 814.62 | 814.62 | 0.0 | 34.03 Other | | 0.09128 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48902e+06 ave 6.48902e+06 max 6.48902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489020 Ave neighs/atom = 811.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.390470920498, Press = -46.9149091978095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -1573873 -68249.594 -1581847.6 -68595.405 334.45561 334.45561 47430.747 47430.747 31576.188 31994.572 87000 -1573818.2 -68247.217 -1581829.6 -68594.622 335.99693 335.99693 47432.737 47432.737 2434.7143 2466.9743 Loop time of 2335.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 648.762 hours/ns, 0.428 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1543 | 1543 | 1543 | 0.0 | 66.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35081 | 0.35081 | 0.35081 | 0.0 | 0.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 792.1 | 792.1 | 792.1 | 0.0 | 33.91 Other | | 0.06543 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48962e+06 ave 6.48962e+06 max 6.48962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489623 Ave neighs/atom = 811.203 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.411234859898, Press = -38.9853262341212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -1573818.2 -68247.217 -1581829.6 -68594.622 335.99693 335.99693 47432.737 47432.737 2434.7143 2466.9743 88000 -1573814.4 -68247.053 -1581754.6 -68591.371 333.0116 333.0116 47416.599 47416.599 34397.984 34853.757 Loop time of 2392.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 664.645 hours/ns, 0.418 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1578.3 | 1578.3 | 1578.3 | 0.0 | 65.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30902 | 0.30902 | 0.30902 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 813.99 | 813.99 | 813.99 | 0.0 | 34.02 Other | | 0.07886 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48909e+06 ave 6.48909e+06 max 6.48909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489087 Ave neighs/atom = 811.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.413374852231, Press = -41.2374168549625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -1573814.4 -68247.053 -1581754.6 -68591.371 333.0116 333.0116 47416.599 47416.599 34397.984 34853.757 89000 -1573897.6 -68250.661 -1581806.5 -68593.621 331.6986 331.6986 47435.529 47435.529 923.98256 936.22533 Loop time of 2405.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 668.277 hours/ns, 0.416 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1582.4 | 1582.4 | 1582.4 | 0.0 | 65.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31276 | 0.31276 | 0.31276 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 823.01 | 823.01 | 823.01 | 0.0 | 34.21 Other | | 0.06495 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49104e+06 ave 6.49104e+06 max 6.49104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491037 Ave neighs/atom = 811.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.429319302231, Press = -51.2700906633161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -1573897.6 -68250.661 -1581806.5 -68593.621 331.6986 331.6986 47435.529 47435.529 923.98257 936.22534 90000 -1573751.6 -68244.328 -1581728.4 -68590.235 334.54884 334.54884 47448.788 47448.788 -25344.333 -25680.145 Loop time of 2395.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 665.475 hours/ns, 0.417 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1578.6 | 1578.6 | 1578.6 | 0.0 | 65.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31349 | 0.31349 | 0.31349 | 0.0 | 0.01 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 816.76 | 816.76 | 816.76 | 0.0 | 34.09 Other | | 0.0654 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48822e+06 ave 6.48822e+06 max 6.48822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488223 Ave neighs/atom = 811.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.438747254692, Press = -54.6929301997101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -1573751.6 -68244.328 -1581728.4 -68590.235 334.54884 334.54884 47448.788 47448.788 -25344.333 -25680.145 91000 -1573867.7 -68249.363 -1581722.9 -68589.997 329.44801 329.44801 47429.726 47429.726 48742.055 49387.887 Loop time of 2444.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 679.130 hours/ns, 0.409 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1614.6 | 1614.6 | 1614.6 | 0.0 | 66.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31955 | 0.31955 | 0.31955 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 829.82 | 829.82 | 829.82 | 0.0 | 33.94 Other | | 0.1123 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48648e+06 ave 6.48648e+06 max 6.48648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486478 Ave neighs/atom = 810.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.455125623137, Press = -71.3743370666305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -1573867.7 -68249.363 -1581722.9 -68589.997 329.44801 329.44801 47429.726 47429.726 48742.055 49387.887 92000 -1573895.7 -68250.576 -1581721.3 -68589.926 328.207 328.207 47425.747 47425.747 15668.697 15876.307 Loop time of 2423.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 673.223 hours/ns, 0.413 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1600.1 | 1600.1 | 1600.1 | 0.0 | 66.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27283 | 0.27283 | 0.27283 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 823.13 | 823.13 | 823.13 | 0.0 | 33.96 Other | | 0.0771 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48958e+06 ave 6.48958e+06 max 6.48958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489578 Ave neighs/atom = 811.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.443993164579, Press = -59.1262087362113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -1573895.7 -68250.576 -1581721.3 -68589.926 328.207 328.207 47425.747 47425.747 15668.697 15876.307 93000 -1573931.4 -68252.126 -1581870.7 -68596.406 332.97455 332.97455 47424.213 47424.213 -19912.938 -20176.785 Loop time of 2393.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 664.974 hours/ns, 0.418 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1573.5 | 1573.5 | 1573.5 | 0.0 | 65.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2911 | 0.2911 | 0.2911 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 819.99 | 819.99 | 819.99 | 0.0 | 34.25 Other | | 0.07808 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49e+06 ave 6.49e+06 max 6.49e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489995 Ave neighs/atom = 811.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.449416467658, Press = -69.6664075099457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -1573931.4 -68252.126 -1581870.7 -68596.406 332.97455 332.97455 47424.213 47424.213 -19912.938 -20176.785 94000 -1573860.9 -68249.069 -1581847.5 -68595.4 334.95918 334.95918 47427.066 47427.066 24301.836 24623.836 Loop time of 2431.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 675.484 hours/ns, 0.411 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1598.6 | 1598.6 | 1598.6 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33264 | 0.33264 | 0.33264 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 832.77 | 832.77 | 832.77 | 0.0 | 34.25 Other | | 0.06586 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4897e+06 ave 6.4897e+06 max 6.4897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489702 Ave neighs/atom = 811.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.456465120874, Press = -68.7078245883428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -1573860.9 -68249.069 -1581847.5 -68595.4 334.95918 334.95918 47427.066 47427.066 24301.836 24623.836 95000 -1573941.6 -68252.569 -1581886 -68597.069 333.18775 333.18775 47436.191 47436.191 -23559.01 -23871.167 Loop time of 2427.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 674.210 hours/ns, 0.412 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1599.3 | 1599.3 | 1599.3 | 0.0 | 65.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35524 | 0.35524 | 0.35524 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 827.41 | 827.41 | 827.41 | 0.0 | 34.09 Other | | 0.06503 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48952e+06 ave 6.48952e+06 max 6.48952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489523 Ave neighs/atom = 811.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.453944473908, Press = -64.7086605072205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -1573941.6 -68252.569 -1581886 -68597.069 333.18775 333.18775 47436.191 47436.191 -23559.01 -23871.167 96000 -1573980.9 -68254.272 -1581851 -68595.551 330.07166 330.07166 47435.493 47435.493 -21750.109 -22038.298 Loop time of 2427.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 674.349 hours/ns, 0.412 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1603.6 | 1603.6 | 1603.6 | 0.0 | 66.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29221 | 0.29221 | 0.29221 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 823.66 | 823.66 | 823.66 | 0.0 | 33.93 Other | | 0.07821 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48804e+06 ave 6.48804e+06 max 6.48804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488040 Ave neighs/atom = 811.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.450671429359, Press = -66.0786479404749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -1573980.9 -68254.272 -1581851 -68595.551 330.07166 330.07166 47435.493 47435.493 -21750.109 -22038.298 97000 -1573998.4 -68255.032 -1581907.2 -68597.987 331.69388 331.69388 47433.722 47433.722 -950.81264 -963.4109 Loop time of 2460.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 683.365 hours/ns, 0.406 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1620.6 | 1620.6 | 1620.6 | 0.0 | 65.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27844 | 0.27844 | 0.27844 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 839.17 | 839.17 | 839.17 | 0.0 | 34.11 Other | | 0.07918 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48886e+06 ave 6.48886e+06 max 6.48886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488856 Ave neighs/atom = 811.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.436646174914, Press = -51.0372315621984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -1573998.4 -68255.032 -1581907.2 -68597.987 331.69388 331.69388 47433.722 47433.722 -950.81263 -963.4109 98000 -1573851.9 -68248.677 -1581770.8 -68592.072 332.11905 332.11905 47427.686 47427.686 32223.348 32650.307 Loop time of 2457.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 682.668 hours/ns, 0.407 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1620.8 | 1620.8 | 1620.8 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28275 | 0.28275 | 0.28275 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 836.46 | 836.46 | 836.46 | 0.0 | 34.04 Other | | 0.06588 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48874e+06 ave 6.48874e+06 max 6.48874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488743 Ave neighs/atom = 811.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.43183338343, Press = -48.0709493637782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -1573851.9 -68248.677 -1581770.8 -68592.072 332.11905 332.11905 47427.686 47427.686 32223.348 32650.307 99000 -1573856.1 -68248.859 -1581831 -68594.685 334.4702 334.4702 47430.883 47430.883 -7956.1364 -8061.5552 Loop time of 2449.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 680.386 hours/ns, 0.408 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1613 | 1613 | 1613 | 0.0 | 65.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31744 | 0.31744 | 0.31744 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 835.98 | 835.98 | 835.98 | 0.0 | 34.13 Other | | 0.06665 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48942e+06 ave 6.48942e+06 max 6.48942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489420 Ave neighs/atom = 811.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.431935762325, Press = -49.7584434733794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -1573856.1 -68248.859 -1581831 -68594.685 334.4702 334.4702 47430.883 47430.883 -7956.1364 -8061.5552 100000 -1573792.1 -68246.085 -1581732.4 -68590.409 333.01676 333.01676 47434.055 47434.055 13781.332 13963.934 Loop time of 2446.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 679.658 hours/ns, 0.409 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1605.1 | 1605.1 | 1605.1 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31574 | 0.31574 | 0.31574 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 841.3 | 841.3 | 841.3 | 0.0 | 34.38 Other | | 0.07488 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48915e+06 ave 6.48915e+06 max 6.48915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489153 Ave neighs/atom = 811.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.442948021536, Press = -44.0107370624558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -1573792.1 -68246.085 -1581732.4 -68590.409 333.01676 333.01676 47434.055 47434.055 13781.332 13963.934 101000 -1573925.5 -68251.868 -1581801.2 -68593.39 330.30792 330.30792 47432.078 47432.078 6206.5321 6288.7687 Loop time of 2481.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 689.271 hours/ns, 0.403 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1633 | 1633 | 1633 | 0.0 | 65.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35155 | 0.35155 | 0.35155 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 848 | 848 | 848 | 0.0 | 34.17 Other | | 0.06508 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48884e+06 ave 6.48884e+06 max 6.48884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488838 Ave neighs/atom = 811.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.457718782405, Press = -43.0809971288516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -1573925.5 -68251.868 -1581801.2 -68593.39 330.30792 330.30792 47432.078 47432.078 6206.5321 6288.7687 102000 -1574000.9 -68255.14 -1581851.3 -68595.566 329.24777 329.24777 47429.724 47429.724 2604.6027 2639.1137 Loop time of 2483.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 689.755 hours/ns, 0.403 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1631.7 | 1631.7 | 1631.7 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33734 | 0.33734 | 0.33734 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 851 | 851 | 851 | 0.0 | 34.27 Other | | 0.06555 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48931e+06 ave 6.48931e+06 max 6.48931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489308 Ave neighs/atom = 811.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.440759232736, Press = -55.6744601543246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -1574000.9 -68255.14 -1581851.3 -68595.566 329.24777 329.24777 47429.724 47429.724 2604.6027 2639.1137 103000 -1573932.1 -68252.155 -1581840.5 -68595.097 331.68088 331.68088 47425.783 47425.783 14154.967 14342.52 Loop time of 2469.58 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 685.994 hours/ns, 0.405 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1628.6 | 1628.6 | 1628.6 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31032 | 0.31032 | 0.31032 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 840.63 | 840.63 | 840.63 | 0.0 | 34.04 Other | | 0.07425 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48917e+06 ave 6.48917e+06 max 6.48917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489174 Ave neighs/atom = 811.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.429370334336, Press = -44.8820287424093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -1573932.1 -68252.155 -1581840.5 -68595.097 331.68088 331.68088 47425.783 47425.783 14154.967 14342.52 104000 -1573843 -68248.291 -1581666.2 -68587.535 328.10484 328.10484 47441.765 47441.765 -12615.734 -12782.892 Loop time of 2484.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 690.143 hours/ns, 0.402 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1632.2 | 1632.2 | 1632.2 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35061 | 0.35061 | 0.35061 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 851.94 | 851.94 | 851.94 | 0.0 | 34.29 Other | | 0.06604 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48974e+06 ave 6.48974e+06 max 6.48974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489736 Ave neighs/atom = 811.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.433816216439, Press = -35.8929937555463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -1573843 -68248.291 -1581666.2 -68587.535 328.10484 328.10484 47441.765 47441.765 -12615.734 -12782.892 105000 -1574174.9 -68262.685 -1581849.9 -68595.504 321.88993 321.88993 47435.919 47435.919 9736.6434 9865.654 Loop time of 2515.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 698.784 hours/ns, 0.398 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1660.2 | 1660.2 | 1660.2 | 0.0 | 66.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31777 | 0.31777 | 0.31777 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 855.04 | 855.04 | 855.04 | 0.0 | 33.99 Other | | 0.08023 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48759e+06 ave 6.48759e+06 max 6.48759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487592 Ave neighs/atom = 810.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.428686080101, Press = -43.4096465932587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -1574174.9 -68262.685 -1581849.9 -68595.504 321.88993 321.88993 47435.919 47435.919 9736.6434 9865.654 106000 -1573997.1 -68254.973 -1581921.7 -68598.615 332.35836 332.35836 47431.494 47431.494 -10836.516 -10980.1 Loop time of 2497.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 693.729 hours/ns, 0.400 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1642.2 | 1642.2 | 1642.2 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31584 | 0.31584 | 0.31584 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 854.87 | 854.87 | 854.87 | 0.0 | 34.23 Other | | 0.08482 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48805e+06 ave 6.48805e+06 max 6.48805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488049 Ave neighs/atom = 811.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.407884206354, Press = -44.5759826284185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -1573997.1 -68254.973 -1581921.7 -68598.615 332.35836 332.35836 47431.494 47431.494 -10836.516 -10980.1 107000 -1573799.5 -68246.403 -1581872 -68596.462 338.56399 338.56399 47440.492 47440.492 -14978.286 -15176.749 Loop time of 2520.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 700.053 hours/ns, 0.397 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1657.6 | 1657.6 | 1657.6 | 0.0 | 65.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30434 | 0.30434 | 0.30434 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 862.19 | 862.19 | 862.19 | 0.0 | 34.21 Other | | 0.06601 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48861e+06 ave 6.48861e+06 max 6.48861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488606 Ave neighs/atom = 811.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.407053831989, Press = -48.9543463690244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -1573799.5 -68246.403 -1581872 -68596.462 338.56399 338.56399 47440.492 47440.492 -14978.286 -15176.749 108000 -1573766.8 -68244.986 -1581729.4 -68590.276 333.95251 333.95251 47439.138 47439.138 12773.436 12942.684 Loop time of 2526.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 701.721 hours/ns, 0.396 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1660.1 | 1660.1 | 1660.1 | 0.0 | 65.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38343 | 0.38343 | 0.38343 | 0.0 | 0.02 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 865.6 | 865.6 | 865.6 | 0.0 | 34.26 Other | | 0.06673 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48791e+06 ave 6.48791e+06 max 6.48791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487914 Ave neighs/atom = 810.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.428842580124, Press = -53.8735151921075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -1573766.8 -68244.986 -1581729.4 -68590.276 333.95251 333.95251 47439.138 47439.138 12773.436 12942.684 109000 -1573832.9 -68247.854 -1581799.8 -68593.331 334.13273 334.13273 47437.732 47437.732 4015.2484 4068.4504 Loop time of 2525.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 701.525 hours/ns, 0.396 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1661.5 | 1661.5 | 1661.5 | 0.0 | 65.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29802 | 0.29802 | 0.29802 | 0.0 | 0.01 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 863.65 | 863.65 | 863.65 | 0.0 | 34.20 Other | | 0.08027 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48775e+06 ave 6.48775e+06 max 6.48775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487753 Ave neighs/atom = 810.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.438781596614, Press = -61.9312822121553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -1573832.9 -68247.854 -1581799.8 -68593.331 334.13273 334.13273 47437.732 47437.732 4015.2484 4068.4504 110000 -1573885.1 -68250.115 -1581713.4 -68589.586 328.32327 328.32327 47433.12 47433.12 3066.7173 3107.3513 Loop time of 2550 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 708.334 hours/ns, 0.392 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1671.6 | 1671.6 | 1671.6 | 0.0 | 65.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33426 | 0.33426 | 0.33426 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 878.02 | 878.02 | 878.02 | 0.0 | 34.43 Other | | 0.09604 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48818e+06 ave 6.48818e+06 max 6.48818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488178 Ave neighs/atom = 811.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.435995943491, Press = -53.9938556499947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -1573885.1 -68250.115 -1581713.4 -68589.586 328.32327 328.32327 47433.12 47433.12 3066.7173 3107.3513 111000 -1573829.6 -68247.709 -1581844.5 -68595.27 336.14876 336.14876 47442.348 47442.348 -25471.042 -25808.533 Loop time of 2521.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 700.452 hours/ns, 0.397 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1656.7 | 1656.7 | 1656.7 | 0.0 | 65.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29979 | 0.29979 | 0.29979 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 864.51 | 864.51 | 864.51 | 0.0 | 34.28 Other | | 0.07924 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48871e+06 ave 6.48871e+06 max 6.48871e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488709 Ave neighs/atom = 811.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.444421559555, Press = -54.3937782691367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -1573829.6 -68247.709 -1581844.5 -68595.27 336.14876 336.14876 47442.348 47442.348 -25471.042 -25808.533 112000 -1573972.8 -68253.919 -1581748.3 -68591.099 326.10806 326.10806 47419.146 47419.146 37484.723 37981.396 Loop time of 2569.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 713.768 hours/ns, 0.389 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1683.8 | 1683.8 | 1683.8 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36441 | 0.36441 | 0.36441 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 885.31 | 885.31 | 885.31 | 0.0 | 34.45 Other | | 0.06763 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48693e+06 ave 6.48693e+06 max 6.48693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486931 Ave neighs/atom = 810.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.444208527787, Press = -44.0385939981923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -1573972.8 -68253.919 -1581748.3 -68591.099 326.10806 326.10806 47419.146 47419.146 37484.723 37981.396 113000 -1573916.4 -68251.476 -1581870 -68596.375 333.57389 333.57389 47423.171 47423.171 18885.939 19136.177 Loop time of 2596.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 721.169 hours/ns, 0.385 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1708.1 | 1708.1 | 1708.1 | 0.0 | 65.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36828 | 0.36828 | 0.36828 | 0.0 | 0.01 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 887.64 | 887.64 | 887.64 | 0.0 | 34.19 Other | | 0.06779 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49038e+06 ave 6.49038e+06 max 6.49038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490376 Ave neighs/atom = 811.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.446508936164, Press = -45.52001079675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -1573916.4 -68251.476 -1581870 -68596.375 333.57389 333.57389 47423.171 47423.171 18885.939 19136.177 114000 -1573974.5 -68253.992 -1581935 -68599.192 333.86508 333.86508 47425.931 47425.931 -33779.94 -34227.524 Loop time of 2578.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 716.144 hours/ns, 0.388 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1689.4 | 1689.4 | 1689.4 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30439 | 0.30439 | 0.30439 | 0.0 | 0.01 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 888.3 | 888.3 | 888.3 | 0.0 | 34.46 Other | | 0.09343 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49029e+06 ave 6.49029e+06 max 6.49029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490291 Ave neighs/atom = 811.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.441167178392, Press = -39.788627053392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -1573974.5 -68253.992 -1581935 -68599.192 333.86508 333.86508 47425.931 47425.931 -33779.94 -34227.524 115000 -1574001.6 -68255.171 -1581918.1 -68598.459 332.01623 332.01623 47424.623 47424.623 27092.922 27451.903 Loop time of 2583.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 717.769 hours/ns, 0.387 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1693 | 1693 | 1693 | 0.0 | 65.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31803 | 0.31803 | 0.31803 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 890.61 | 890.61 | 890.61 | 0.0 | 34.47 Other | | 0.07914 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48996e+06 ave 6.48996e+06 max 6.48996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489956 Ave neighs/atom = 811.245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.436443158682, Press = -43.2341312716654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -1574001.6 -68255.171 -1581918.1 -68598.459 332.01623 332.01623 47424.623 47424.623 27092.922 27451.904 116000 -1574016.1 -68255.798 -1581947.3 -68599.729 332.63744 332.63744 47429.132 47429.132 -2003.152 -2029.6938 Loop time of 2621.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 728.176 hours/ns, 0.381 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1721.8 | 1721.8 | 1721.8 | 0.0 | 65.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31816 | 0.31816 | 0.31816 | 0.0 | 0.01 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 899.21 | 899.21 | 899.21 | 0.0 | 34.30 Other | | 0.08106 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48988e+06 ave 6.48988e+06 max 6.48988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489883 Ave neighs/atom = 811.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.433548324543, Press = -41.3604801053171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -1574016.1 -68255.798 -1581947.3 -68599.729 332.63744 332.63744 47429.132 47429.132 -2003.152 -2029.6938 117000 -1573955.7 -68253.178 -1581874.4 -68596.565 332.11029 332.11029 47433.043 47433.043 -10212.143 -10347.453 Loop time of 2658.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 738.554 hours/ns, 0.376 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1748.7 | 1748.7 | 1748.7 | 0.0 | 65.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29591 | 0.29591 | 0.29591 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 909.68 | 909.68 | 909.68 | 0.0 | 34.21 Other | | 0.08832 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48938e+06 ave 6.48938e+06 max 6.48938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489379 Ave neighs/atom = 811.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.42598650309, Press = -46.4218639894653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -1573955.7 -68253.178 -1581874.4 -68596.565 332.11029 332.11029 47433.043 47433.043 -10212.143 -10347.453 118000 -1573979.6 -68254.213 -1581849.9 -68595.504 330.0843 330.0843 47437.007 47437.007 -8944.5092 -9063.024 Loop time of 2626.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 729.590 hours/ns, 0.381 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1723.3 | 1723.3 | 1723.3 | 0.0 | 65.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31069 | 0.31069 | 0.31069 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 902.82 | 902.82 | 902.82 | 0.0 | 34.37 Other | | 0.06853 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48879e+06 ave 6.48879e+06 max 6.48879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488791 Ave neighs/atom = 811.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.419896345472, Press = -40.2968627935038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -1573979.6 -68254.213 -1581849.9 -68595.504 330.0843 330.0843 47437.007 47437.007 -8944.5092 -9063.024 119000 -1573920.9 -68251.671 -1581798.3 -68593.265 330.37661 330.37661 47448.466 47448.466 -689.08327 -698.21363 Loop time of 2633.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 731.394 hours/ns, 0.380 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1726.4 | 1726.4 | 1726.4 | 0.0 | 65.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3063 | 0.3063 | 0.3063 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 906.24 | 906.24 | 906.24 | 0.0 | 34.42 Other | | 0.07185 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48835e+06 ave 6.48835e+06 max 6.48835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488348 Ave neighs/atom = 811.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.416553374704, Press = -33.7738235225609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -1573920.9 -68251.671 -1581798.3 -68593.265 330.37661 330.37661 47448.466 47448.466 -689.08327 -698.21362 120000 -1573945.9 -68252.755 -1581803.8 -68593.506 329.56153 329.56153 47433.233 47433.233 -3721.7319 -3771.0449 Loop time of 2682.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 745.115 hours/ns, 0.373 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1760.2 | 1760.2 | 1760.2 | 0.0 | 65.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29174 | 0.29174 | 0.29174 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 921.87 | 921.87 | 921.87 | 0.0 | 34.37 Other | | 0.07486 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48719e+06 ave 6.48719e+06 max 6.48719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487187 Ave neighs/atom = 810.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.422742938883, Press = -42.3163796725116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -1573945.9 -68252.755 -1581803.8 -68593.506 329.56153 329.56153 47433.233 47433.233 -3721.7319 -3771.0449 121000 -1573875.4 -68249.698 -1581922.4 -68598.648 337.49131 337.49131 47437.165 47437.165 21422.149 21705.993 Loop time of 2662.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 739.686 hours/ns, 0.376 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1748.5 | 1748.5 | 1748.5 | 0.0 | 65.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34994 | 0.34994 | 0.34994 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 913.97 | 913.97 | 913.97 | 0.0 | 34.32 Other | | 0.08573 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488675 Ave neighs/atom = 811.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.41976549425, Press = -53.9777339793591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -1573875.4 -68249.698 -1581922.4 -68598.648 337.49131 337.49131 47437.165 47437.165 21422.149 21705.993 122000 -1573950.4 -68252.95 -1581794.2 -68593.086 328.96726 328.96726 47430.807 47430.807 40041.458 40572.008 Loop time of 2636.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 732.470 hours/ns, 0.379 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1733.8 | 1733.8 | 1733.8 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33197 | 0.33197 | 0.33197 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 902.66 | 902.66 | 902.66 | 0.0 | 34.23 Other | | 0.1214 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48784e+06 ave 6.48784e+06 max 6.48784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487835 Ave neighs/atom = 810.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.422685919468, Press = -49.5959330014726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -1573950.4 -68252.95 -1581794.2 -68593.086 328.96726 328.96726 47430.807 47430.807 40041.458 40572.008 123000 -1573827 -68247.599 -1581739.9 -68590.731 331.86484 331.86484 47431.332 47431.332 26167.387 26514.105 Loop time of 2633.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 731.619 hours/ns, 0.380 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1732.5 | 1732.5 | 1732.5 | 0.0 | 65.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32532 | 0.32532 | 0.32532 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 900.88 | 900.88 | 900.88 | 0.0 | 34.20 Other | | 0.09864 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48936e+06 ave 6.48936e+06 max 6.48936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489359 Ave neighs/atom = 811.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.425884809215, Press = -43.2191692148921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -1573827 -68247.599 -1581739.9 -68590.731 331.86484 331.86484 47431.332 47431.332 26167.387 26514.105 124000 -1573999.4 -68255.073 -1581806.8 -68593.635 327.44488 327.44488 47435.038 47435.038 -8532.0712 -8645.1211 Loop time of 2664.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 740.129 hours/ns, 0.375 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1750.2 | 1750.2 | 1750.2 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31955 | 0.31955 | 0.31955 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 913.84 | 913.84 | 913.84 | 0.0 | 34.30 Other | | 0.08573 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48936e+06 ave 6.48936e+06 max 6.48936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489359 Ave neighs/atom = 811.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.421782937637, Press = -41.7657104110654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -1573999.4 -68255.073 -1581806.8 -68593.635 327.44488 327.44488 47435.038 47435.038 -8532.0712 -8645.1211 125000 -1574008.5 -68255.469 -1581862.9 -68596.069 329.4158 329.4158 47429.246 47429.246 3220.8468 3263.523 Loop time of 2297.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 638.158 hours/ns, 0.435 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1510.6 | 1510.6 | 1510.6 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26711 | 0.26711 | 0.26711 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 786.44 | 786.44 | 786.44 | 0.0 | 34.23 Other | | 0.06868 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48892e+06 ave 6.48892e+06 max 6.48892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488915 Ave neighs/atom = 811.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.406441430105, Press = -42.4638664752155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -1574008.5 -68255.469 -1581862.9 -68596.069 329.4158 329.4158 47429.246 47429.246 3220.8468 3263.523 126000 -1573883.8 -68250.059 -1581893.3 -68597.386 335.92201 335.92201 47437.624 47437.624 -411.47643 -416.9285 Loop time of 2246.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 624.015 hours/ns, 0.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1476 | 1476 | 1476 | 0.0 | 65.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2612 | 0.2612 | 0.2612 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 770.16 | 770.16 | 770.16 | 0.0 | 34.28 Other | | 0.06788 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4893e+06 ave 6.4893e+06 max 6.4893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489300 Ave neighs/atom = 811.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.400850186449, Press = -48.0547933013581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -1573883.8 -68250.059 -1581893.3 -68597.386 335.92201 335.92201 47437.624 47437.624 -411.47643 -416.92849 127000 -1573936.6 -68252.35 -1581934 -68599.15 335.41209 335.41209 47426.922 47426.922 12893.974 13064.819 Loop time of 2269.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 630.540 hours/ns, 0.441 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1489.1 | 1489.1 | 1489.1 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26584 | 0.26584 | 0.26584 | 0.0 | 0.01 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 780.55 | 780.55 | 780.55 | 0.0 | 34.39 Other | | 0.06822 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48806e+06 ave 6.48806e+06 max 6.48806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488056 Ave neighs/atom = 811.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.397269118831, Press = -45.7691939081849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -1573936.6 -68252.35 -1581934 -68599.15 335.41209 335.41209 47426.922 47426.922 12893.974 13064.819 128000 -1573844.7 -68248.366 -1581743.7 -68590.899 331.28525 331.28525 47441.49 47441.49 -1854.1711 -1878.7388 Loop time of 2282.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 633.958 hours/ns, 0.438 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1495.2 | 1495.2 | 1495.2 | 0.0 | 65.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26198 | 0.26198 | 0.26198 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 786.71 | 786.71 | 786.71 | 0.0 | 34.47 Other | | 0.06816 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48916e+06 ave 6.48916e+06 max 6.48916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489161 Ave neighs/atom = 811.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.399633953896, Press = -36.1172903204797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -1573844.7 -68248.366 -1581743.7 -68590.899 331.28525 331.28525 47441.49 47441.49 -1854.1711 -1878.7388 129000 -1573907.1 -68251.07 -1581851.7 -68595.582 333.19843 333.19843 47439.951 47439.951 -8692.2547 -8807.4271 Loop time of 2277.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 632.613 hours/ns, 0.439 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1498.1 | 1498.1 | 1498.1 | 0.0 | 65.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2705 | 0.2705 | 0.2705 | 0.0 | 0.01 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 778.92 | 778.92 | 778.92 | 0.0 | 34.20 Other | | 0.06963 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48784e+06 ave 6.48784e+06 max 6.48784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487844 Ave neighs/atom = 810.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.398044108013, Press = -31.3934804852098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -1573907.1 -68251.07 -1581851.7 -68595.582 333.19843 333.19843 47439.951 47439.951 -8692.2547 -8807.4271 130000 -1573804.5 -68246.621 -1581651.2 -68586.887 329.09217 329.09217 47439.859 47439.859 -1683.3435 -1705.6478 Loop time of 2284.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 634.610 hours/ns, 0.438 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1502.8 | 1502.8 | 1502.8 | 0.0 | 65.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26371 | 0.26371 | 0.26371 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 781.49 | 781.49 | 781.49 | 0.0 | 34.21 Other | | 0.06825 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4879e+06 ave 6.4879e+06 max 6.4879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487897 Ave neighs/atom = 810.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.416129318361, Press = -31.1541035293786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -1573804.5 -68246.621 -1581651.2 -68586.887 329.09217 329.09217 47439.859 47439.859 -1683.3435 -1705.6478 131000 -1573950.1 -68252.937 -1581894.5 -68597.436 333.18738 333.18738 47432.829 47432.829 27345.216 27707.54 Loop time of 2292.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 636.673 hours/ns, 0.436 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1506.2 | 1506.2 | 1506.2 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26485 | 0.26485 | 0.26485 | 0.0 | 0.01 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 785.5 | 785.5 | 785.5 | 0.0 | 34.27 Other | | 0.06955 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48767e+06 ave 6.48767e+06 max 6.48767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487674 Ave neighs/atom = 810.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.419278849677, Press = -30.3427148960632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -1573950.1 -68252.937 -1581894.5 -68597.436 333.18738 333.18738 47432.829 47432.829 27345.216 27707.54 132000 -1573886.9 -68250.196 -1581820.8 -68594.243 332.74885 332.74885 47444.121 47444.121 -5426.4357 -5498.3359 Loop time of 2296.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 637.866 hours/ns, 0.435 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1509.3 | 1509.3 | 1509.3 | 0.0 | 65.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26027 | 0.26027 | 0.26027 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 786.71 | 786.71 | 786.71 | 0.0 | 34.26 Other | | 0.06728 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488678 Ave neighs/atom = 811.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.414282771697, Press = -28.5958024198142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -1573886.9 -68250.196 -1581820.8 -68594.243 332.74885 332.74885 47444.121 47444.121 -5426.4357 -5498.3359 133000 -1573836.7 -68248.017 -1581766.7 -68591.897 332.58784 332.58784 47444.31 47444.31 1393.7689 1412.2364 Loop time of 2308.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 641.330 hours/ns, 0.433 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1513.5 | 1513.5 | 1513.5 | 0.0 | 65.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25791 | 0.25791 | 0.25791 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 794.98 | 794.98 | 794.98 | 0.0 | 34.43 Other | | 0.06765 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4873e+06 ave 6.4873e+06 max 6.4873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487303 Ave neighs/atom = 810.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.412601225047, Press = -31.3879937796612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -1573836.7 -68248.017 -1581766.7 -68591.897 332.58784 332.58784 47444.31 47444.31 1393.7689 1412.2364 134000 -1573772.2 -68245.223 -1581834.1 -68594.82 338.11766 338.11766 47441.41 47441.41 -21142.462 -21422.599 Loop time of 2317.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 643.720 hours/ns, 0.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1520.7 | 1520.7 | 1520.7 | 0.0 | 65.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26512 | 0.26512 | 0.26512 | 0.0 | 0.01 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 796.39 | 796.39 | 796.39 | 0.0 | 34.37 Other | | 0.06926 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48727e+06 ave 6.48727e+06 max 6.48727e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487274 Ave neighs/atom = 810.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.413383114851, Press = -26.0577603464367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -1573772.2 -68245.223 -1581834.1 -68594.82 338.11766 338.11766 47441.41 47441.41 -21142.462 -21422.599 135000 -1573945.5 -68252.738 -1581844.8 -68595.283 331.29743 331.29743 47442.323 47442.323 4616.2165 4677.3813 Loop time of 2332.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 647.965 hours/ns, 0.429 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1530.5 | 1530.5 | 1530.5 | 0.0 | 65.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27832 | 0.27832 | 0.27832 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 801.8 | 801.8 | 801.8 | 0.0 | 34.37 Other | | 0.06938 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48757e+06 ave 6.48757e+06 max 6.48757e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487572 Ave neighs/atom = 810.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.412326999616, Press = -21.6322224984414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -1573945.5 -68252.738 -1581844.8 -68595.283 331.29743 331.29743 47442.323 47442.323 4616.2165 4677.3813 136000 -1573855.6 -68248.84 -1581678.5 -68588.07 328.09059 328.09059 47427.656 47427.656 26490.151 26841.146 Loop time of 2335.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 648.821 hours/ns, 0.428 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1536.8 | 1536.8 | 1536.8 | 0.0 | 65.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26843 | 0.26843 | 0.26843 | 0.0 | 0.01 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 798.59 | 798.59 | 798.59 | 0.0 | 34.19 Other | | 0.06916 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48669e+06 ave 6.48669e+06 max 6.48669e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486687 Ave neighs/atom = 810.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.412279429975, Press = -27.5636507168714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -1573855.6 -68248.84 -1581678.5 -68588.07 328.09059 328.09059 47427.656 47427.656 26490.151 26841.146 137000 -1573972 -68253.887 -1581845.7 -68595.32 330.22072 330.22072 47429.749 47429.749 22595.425 22894.815 Loop time of 2345.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 651.557 hours/ns, 0.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1541.5 | 1541.5 | 1541.5 | 0.0 | 65.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26376 | 0.26376 | 0.26376 | 0.0 | 0.01 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 803.81 | 803.81 | 803.81 | 0.0 | 34.27 Other | | 0.06903 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48949e+06 ave 6.48949e+06 max 6.48949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489494 Ave neighs/atom = 811.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.42009873213, Press = -29.669019572626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -1573972 -68253.887 -1581845.7 -68595.32 330.22072 330.22072 47429.749 47429.749 22595.425 22894.815 138000 -1573751.7 -68244.33 -1581698.7 -68588.949 333.30243 333.30243 47443.345 47443.345 9920.8168 10052.268 Loop time of 2352.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 653.401 hours/ns, 0.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1546.4 | 1546.4 | 1546.4 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26458 | 0.26458 | 0.26458 | 0.0 | 0.01 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 805.46 | 805.46 | 805.46 | 0.0 | 34.24 Other | | 0.06948 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48884e+06 ave 6.48884e+06 max 6.48884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488836 Ave neighs/atom = 811.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.420509250097, Press = -27.7084286698377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -1573751.7 -68244.33 -1581698.7 -68588.949 333.30243 333.30243 47443.345 47443.345 9920.8168 10052.268 139000 -1573921.4 -68251.691 -1581904.9 -68597.887 334.8281 334.8281 47443.01 47443.01 -12203.838 -12365.539 Loop time of 2362.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.387 hours/ns, 0.423 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1552.3 | 1552.3 | 1552.3 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26507 | 0.26507 | 0.26507 | 0.0 | 0.01 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 810.33 | 810.33 | 810.33 | 0.0 | 34.29 Other | | 0.06964 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48722e+06 ave 6.48722e+06 max 6.48722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487224 Ave neighs/atom = 810.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.434798126235, Press = -31.6295626680636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -1573921.4 -68251.691 -1581904.9 -68597.887 334.8281 334.8281 47443.01 47443.01 -12203.838 -12365.539 140000 -1573925.6 -68251.875 -1581837.6 -68594.968 331.82676 331.82676 47425.781 47425.781 1519.3179 1539.4488 Loop time of 2366.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 657.480 hours/ns, 0.422 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1551.9 | 1551.9 | 1551.9 | 0.0 | 65.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26935 | 0.26935 | 0.26935 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 814.67 | 814.67 | 814.67 | 0.0 | 34.42 Other | | 0.07111 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48782e+06 ave 6.48782e+06 max 6.48782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487823 Ave neighs/atom = 810.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.424950614034, Press = -27.630218895625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -1573925.6 -68251.875 -1581837.6 -68594.968 331.82676 331.82676 47425.781 47425.781 1519.3179 1539.4488 141000 -1573845.2 -68248.386 -1581710.8 -68589.472 329.88595 329.88595 47439.127 47439.127 -22056.118 -22348.361 Loop time of 2387.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.173 hours/ns, 0.419 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1562.6 | 1562.6 | 1562.6 | 0.0 | 65.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27724 | 0.27724 | 0.27724 | 0.0 | 0.01 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 824.46 | 824.46 | 824.46 | 0.0 | 34.53 Other | | 0.07279 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49011e+06 ave 6.49011e+06 max 6.49011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490113 Ave neighs/atom = 811.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.422552465026, Press = -31.2562405715383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -1573845.2 -68248.386 -1581710.8 -68589.472 329.88595 329.88595 47439.127 47439.127 -22056.118 -22348.361 142000 -1574007.8 -68255.437 -1581939.6 -68599.394 332.66308 332.66308 47440.61 47440.61 -24062.966 -24381.8 Loop time of 2396.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 665.804 hours/ns, 0.417 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1568.3 | 1568.3 | 1568.3 | 0.0 | 65.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27487 | 0.27487 | 0.27487 | 0.0 | 0.01 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 828.29 | 828.29 | 828.29 | 0.0 | 34.56 Other | | 0.07168 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4881e+06 ave 6.4881e+06 max 6.4881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488095 Ave neighs/atom = 811.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.420429385236, Press = -26.1164651407856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -1574007.8 -68255.437 -1581939.6 -68599.394 332.66308 332.66308 47440.61 47440.61 -24062.966 -24381.8 143000 -1573930.3 -68252.076 -1581736.9 -68590.602 327.4105 327.4105 47436.884 47436.884 14236.208 14424.838 Loop time of 2391.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 664.279 hours/ns, 0.418 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1569.7 | 1569.7 | 1569.7 | 0.0 | 65.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26902 | 0.26902 | 0.26902 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 821.37 | 821.37 | 821.37 | 0.0 | 34.35 Other | | 0.07067 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48797e+06 ave 6.48797e+06 max 6.48797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487971 Ave neighs/atom = 810.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.410558991596, Press = -22.5296889245519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -1573930.3 -68252.076 -1581736.9 -68590.602 327.4105 327.4105 47436.884 47436.884 14236.208 14424.838 144000 -1573967.9 -68253.706 -1581756.4 -68591.448 326.65093 326.65093 47432.985 47432.985 -4325.7983 -4383.1151 Loop time of 1921.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 533.756 hours/ns, 0.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1240.8 | 1240.8 | 1240.8 | 0.0 | 64.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22238 | 0.22238 | 0.22238 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 680.44 | 680.44 | 680.44 | 0.0 | 35.41 Other | | 0.05729 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48854e+06 ave 6.48854e+06 max 6.48854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488543 Ave neighs/atom = 811.068 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.401801116463, Press = -24.3471926830348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -1573967.9 -68253.706 -1581756.4 -68591.448 326.65093 326.65093 47432.985 47432.985 -4325.7983 -4383.1151 145000 -1573849.5 -68248.574 -1581769.8 -68592.03 332.1778 332.1778 47441.812 47441.812 -9372.3397 -9496.5232 Loop time of 1528.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 424.628 hours/ns, 0.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 970.41 | 970.41 | 970.41 | 0.0 | 63.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18571 | 0.18571 | 0.18571 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 558.02 | 558.02 | 558.02 | 0.0 | 36.50 Other | | 0.0459 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48893e+06 ave 6.48893e+06 max 6.48893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488929 Ave neighs/atom = 811.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.401623250299, Press = -18.3137149167554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -1573849.5 -68248.574 -1581769.8 -68592.03 332.1778 332.1778 47441.812 47441.812 -9372.3397 -9496.5232 146000 -1574051.2 -68257.32 -1581881.7 -68596.884 328.41391 328.41391 47442.608 47442.608 15882.957 16093.406 Loop time of 1531.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.056 ns/day, 425.539 hours/ns, 0.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 969.94 | 969.94 | 969.94 | 0.0 | 63.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18419 | 0.18419 | 0.18419 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 561.77 | 561.77 | 561.77 | 0.0 | 36.67 Other | | 0.0458 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48788e+06 ave 6.48788e+06 max 6.48788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487876 Ave neighs/atom = 810.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.392195473312, Press = -20.8719545274208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -1574051.2 -68257.32 -1581881.7 -68596.884 328.41391 328.41391 47442.608 47442.608 15882.957 16093.406 147000 -1573967.8 -68253.705 -1581843.9 -68595.244 330.32324 330.32324 47434.916 47434.916 22682.573 22983.117 Loop time of 1518.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 421.771 hours/ns, 0.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 961.59 | 961.59 | 961.59 | 0.0 | 63.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18343 | 0.18343 | 0.18343 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 556.56 | 556.56 | 556.56 | 0.0 | 36.66 Other | | 0.04574 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48777e+06 ave 6.48777e+06 max 6.48777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487767 Ave neighs/atom = 810.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.380611265984, Press = -15.1914339262307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -1573967.8 -68253.705 -1581843.9 -68595.244 330.32324 330.32324 47434.916 47434.916 22682.573 22983.117 148000 -1573780.7 -68245.588 -1581797.7 -68593.241 336.23714 336.23714 47441.152 47441.152 -15154.78 -15355.581 Loop time of 1465.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 407.203 hours/ns, 0.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 929.46 | 929.46 | 929.46 | 0.0 | 63.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17615 | 0.17615 | 0.17615 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 536.25 | 536.25 | 536.25 | 0.0 | 36.58 Other | | 0.04325 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48905e+06 ave 6.48905e+06 max 6.48905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489054 Ave neighs/atom = 811.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.377570059751, Press = -19.1225995604698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -1573780.7 -68245.588 -1581797.7 -68593.241 336.23714 336.23714 47441.152 47441.152 -15154.78 -15355.581 149000 -1573873.4 -68249.608 -1581879.2 -68596.773 335.76529 335.76529 47422.073 47422.073 33559.682 34004.348 Loop time of 1466.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 407.440 hours/ns, 0.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 930.87 | 930.87 | 930.87 | 0.0 | 63.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17499 | 0.17499 | 0.17499 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 535.69 | 535.69 | 535.69 | 0.0 | 36.52 Other | | 0.04318 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48742e+06 ave 6.48742e+06 max 6.48742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487423 Ave neighs/atom = 810.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.390812854319, Press = -19.2592680090166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -1573873.4 -68249.608 -1581879.2 -68596.773 335.76529 335.76529 47422.073 47422.073 33559.682 34004.348 150000 -1573878.1 -68249.815 -1581865.9 -68596.195 335.00606 335.00606 47436.512 47436.512 17720.2 17954.993 Loop time of 1625.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.053 ns/day, 451.475 hours/ns, 0.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1038.5 | 1038.5 | 1038.5 | 0.0 | 63.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1988 | 0.1988 | 0.1988 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 586.52 | 586.52 | 586.52 | 0.0 | 36.09 Other | | 0.04972 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4898e+06 ave 6.4898e+06 max 6.4898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489800 Ave neighs/atom = 811.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.390998142433, Press = -18.779919972587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -1573878.1 -68249.815 -1581865.9 -68596.195 335.00606 335.00606 47436.512 47436.512 17720.2 17954.993 151000 -1574085.7 -68258.815 -1581807.7 -68593.675 323.86468 323.86468 47444.156 47444.156 -12291.673 -12454.538 Loop time of 1678.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.051 ns/day, 466.156 hours/ns, 0.596 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1075.5 | 1075.5 | 1075.5 | 0.0 | 64.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20306 | 0.20306 | 0.20306 | 0.0 | 0.01 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 602.46 | 602.46 | 602.46 | 0.0 | 35.90 Other | | 0.05167 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48851e+06 ave 6.48851e+06 max 6.48851e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488512 Ave neighs/atom = 811.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.392914587095, Press = -13.5524001068034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -1574085.7 -68258.815 -1581807.7 -68593.675 323.86468 323.86468 47444.156 47444.156 -12291.673 -12454.538 152000 -1573909 -68251.152 -1581793.3 -68593.051 330.67187 330.67187 47436.925 47436.925 -8009.8958 -8116.0269 Loop time of 1531.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.056 ns/day, 425.509 hours/ns, 0.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 975.14 | 975.14 | 975.14 | 0.0 | 63.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18673 | 0.18673 | 0.18673 | 0.0 | 0.01 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 556.46 | 556.46 | 556.46 | 0.0 | 36.33 Other | | 0.04628 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48796e+06 ave 6.48796e+06 max 6.48796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487960 Ave neighs/atom = 810.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.380291731055, Press = -9.61776829175831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -1573909 -68251.152 -1581793.3 -68593.051 330.67187 330.67187 47436.925 47436.925 -8009.8958 -8116.0269 153000 -1573842.1 -68248.252 -1581869.3 -68596.345 336.66263 336.66263 47434.72 47434.72 -14680.878 -14875.399 Loop time of 1459.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 405.453 hours/ns, 0.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 924.15 | 924.15 | 924.15 | 0.0 | 63.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17686 | 0.17686 | 0.17686 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 535.26 | 535.26 | 535.26 | 0.0 | 36.67 Other | | 0.0435 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48829e+06 ave 6.48829e+06 max 6.48829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488286 Ave neighs/atom = 811.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.391138873278, Press = -8.51136556767795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -1573842.1 -68248.252 -1581869.3 -68596.345 336.66263 336.66263 47434.72 47434.72 -14680.878 -14875.399 154000 -1573908.8 -68251.143 -1581777.6 -68592.367 330.01908 330.01908 47441.755 47441.755 -8681.2552 -8796.2819 Loop time of 1464.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.846 hours/ns, 0.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 927.3 | 927.3 | 927.3 | 0.0 | 63.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17818 | 0.17818 | 0.17818 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 537.13 | 537.13 | 537.13 | 0.0 | 36.67 Other | | 0.04411 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48849e+06 ave 6.48849e+06 max 6.48849e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488486 Ave neighs/atom = 811.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.392240069593, Press = -5.10490274586027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -1573908.8 -68251.143 -1581777.6 -68592.367 330.01908 330.01908 47441.755 47441.755 -8681.2552 -8796.2818 155000 -1573832.2 -68247.825 -1581718.2 -68589.792 330.73765 330.73765 47439.829 47439.829 -10447.221 -10585.646 Loop time of 1472.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 409.010 hours/ns, 0.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 932.16 | 932.16 | 932.16 | 0.0 | 63.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17769 | 0.17769 | 0.17769 | 0.0 | 0.01 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 540.06 | 540.06 | 540.06 | 0.0 | 36.68 Other | | 0.04351 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48751e+06 ave 6.48751e+06 max 6.48751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487508 Ave neighs/atom = 810.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.403297641266, Press = -6.24073416563149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -1573832.2 -68247.825 -1581718.2 -68589.792 330.73765 330.73765 47439.829 47439.829 -10447.221 -10585.646 156000 -1574038.6 -68256.774 -1581779.5 -68592.451 324.65428 324.65428 47449.463 47449.463 -2360.8582 -2392.1396 Loop time of 1473.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 409.369 hours/ns, 0.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 931.97 | 931.97 | 931.97 | 0.0 | 63.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17716 | 0.17716 | 0.17716 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 541.54 | 541.54 | 541.54 | 0.0 | 36.75 Other | | 0.04366 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48791e+06 ave 6.48791e+06 max 6.48791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487907 Ave neighs/atom = 810.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.399815837308, Press = -4.22802624954466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -1574038.6 -68256.774 -1581779.5 -68592.451 324.65428 324.65428 47449.463 47449.463 -2360.8582 -2392.1396 157000 -1573937 -68252.367 -1581867.2 -68596.253 332.59404 332.59404 47440.353 47440.353 -494.14834 -500.6958 Loop time of 1485.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 412.620 hours/ns, 0.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 945.31 | 945.31 | 945.31 | 0.0 | 63.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17869 | 0.17869 | 0.17869 | 0.0 | 0.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 539.9 | 539.9 | 539.9 | 0.0 | 36.35 Other | | 0.0444 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48687e+06 ave 6.48687e+06 max 6.48687e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486872 Ave neighs/atom = 810.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.396486070645, Press = -4.5378068779052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -1573937 -68252.367 -1581867.2 -68596.253 332.59404 332.59404 47440.353 47440.353 -494.14833 -500.6958 158000 -1573923.1 -68251.764 -1581810.3 -68593.787 330.79238 330.79238 47432.82 47432.82 13726.014 13907.884 Loop time of 1487.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 413.209 hours/ns, 0.672 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 942.97 | 942.97 | 942.97 | 0.0 | 63.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18002 | 0.18002 | 0.18002 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 544.36 | 544.36 | 544.36 | 0.0 | 36.59 Other | | 0.04409 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48743e+06 ave 6.48743e+06 max 6.48743e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487434 Ave neighs/atom = 810.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.397361035731, Press = -14.3218433606738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -1573923.1 -68251.764 -1581810.3 -68593.787 330.79238 330.79238 47432.82 47432.82 13726.014 13907.884 159000 -1573843.4 -68248.308 -1581814.3 -68593.959 334.30102 334.30102 47428.257 47428.257 24425.315 24748.95 Loop time of 1493.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 414.737 hours/ns, 0.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 947.14 | 947.14 | 947.14 | 0.0 | 63.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17824 | 0.17824 | 0.17824 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 545.69 | 545.69 | 545.69 | 0.0 | 36.55 Other | | 0.04395 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48909e+06 ave 6.48909e+06 max 6.48909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489092 Ave neighs/atom = 811.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.404114541631, Press = -13.5539047185297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 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 -1573843.4 -68248.308 -1581814.3 -68593.959 334.30102 334.30102 47428.257 47428.257 24425.315 24748.95 160000 -1573953.4 -68253.077 -1581915.9 -68598.367 333.95171 333.95171 47433.033 47433.033 17781.719 18017.327 Loop time of 1489.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 413.718 hours/ns, 0.671 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 | 941.81 | 941.81 | 941.81 | 0.0 | 63.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18037 | 0.18037 | 0.18037 | 0.0 | 0.01 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 547.34 | 547.34 | 547.34 | 0.0 | 36.75 Other | | 0.04453 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48957e+06 ave 6.48957e+06 max 6.48957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489571 Ave neighs/atom = 811.196 Neighbor list builds = 0 Dangerous builds = 0