# 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 ${latticeconst_converted} lattice diamond 3.61883725970984 Lattice spacing in x,y,z = 3.61884 3.61884 3.61884 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1884 36.1884 36.1884) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.00130391 secs variable mass_converted equal 12.0107*${_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-XXXXXXBconGf/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXBconGf/ffield.reax.cho C Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXBconGf/ffield.reax.cho with DATE: 2011-02-18 fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47392.2316391926 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47392.2316391926/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47392.2316391926/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47392.2316391926/(1*1*${_u_distance}) variable V0_metal equal 47392.2316391926/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47392.2316391926*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47392.2316391926 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1000 timestep ${timestep_converted} timestep 1 variable temp_converted equal 313.15*${_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 2316.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 643.502 hours/ns, 0.432 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1552.8 | 1552.8 | 1552.8 | 0.0 | 67.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34245 | 0.34245 | 0.34245 | 0.0 | 0.01 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 763.38 | 763.38 | 763.38 | 0.0 | 32.95 Other | | 0.08715 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1574078.7 -68258.513 -1581899.5 -68597.654 328.0039 328.0039 47426.849 47426.849 15090.569 15290.519 2000 -1574431.1 -68273.793 -1582077.2 -68605.362 320.68074 320.68074 47419.343 47419.343 5370.0719 5441.2254 Loop time of 2365.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 657.157 hours/ns, 0.423 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1575.5 | 1575.5 | 1575.5 | 0.0 | 66.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34267 | 0.34267 | 0.34267 | 0.0 | 0.01 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 789.79 | 789.79 | 789.79 | 0.0 | 33.38 Other | | 0.0854 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4918e+06 ave 6.4918e+06 max 6.4918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491803 Ave neighs/atom = 811.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1574431.1 -68273.793 -1582077.2 -68605.362 320.68074 320.68074 47419.343 47419.343 5370.0719 5441.2254 3000 -1574211.8 -68264.282 -1582103.8 -68606.511 330.99131 330.99131 47429.71 47429.71 -11746.43 -11902.07 Loop time of 2339.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 649.804 hours/ns, 0.427 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1555 | 1555 | 1555 | 0.0 | 66.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3945 | 0.3945 | 0.3945 | 0.0 | 0.02 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 783.79 | 783.79 | 783.79 | 0.0 | 33.51 Other | | 0.06162 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49174e+06 ave 6.49174e+06 max 6.49174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491744 Ave neighs/atom = 811.468 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1574211.8 -68264.282 -1582103.8 -68606.511 330.99131 330.99131 47429.71 47429.71 -11746.43 -11902.07 4000 -1573977.8 -68254.135 -1581789.4 -68592.88 327.62129 327.62129 47426.186 47426.186 7927.636 8032.6772 Loop time of 2349.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.537 hours/ns, 0.426 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1554.2 | 1554.2 | 1554.2 | 0.0 | 66.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29282 | 0.29282 | 0.29282 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 794.56 | 794.56 | 794.56 | 0.0 | 33.82 Other | | 0.0665 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4897e+06 ave 6.4897e+06 max 6.4897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489698 Ave neighs/atom = 811.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1573977.8 -68254.135 -1581789.4 -68592.88 327.62129 327.62129 47426.186 47426.186 7927.636 8032.6772 5000 -1573801.4 -68246.489 -1581815.2 -68593.998 336.09786 336.09786 47426.599 47426.599 13058.001 13231.019 Loop time of 2340.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.124 hours/ns, 0.427 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1557.7 | 1557.7 | 1557.7 | 0.0 | 66.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32203 | 0.32203 | 0.32203 | 0.0 | 0.01 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 782.41 | 782.41 | 782.41 | 0.0 | 33.43 Other | | 0.06371 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49021e+06 ave 6.49021e+06 max 6.49021e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490207 Ave neighs/atom = 811.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.593637859292, Press = -200.57969030434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1573801.4 -68246.489 -1581815.2 -68593.998 336.09786 336.09786 47426.599 47426.599 13058.001 13231.019 6000 -1573987.4 -68254.553 -1581940.2 -68599.42 333.54184 333.54184 47430.285 47430.285 19380.752 19637.547 Loop time of 2344.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 651.231 hours/ns, 0.427 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1554.7 | 1554.7 | 1554.7 | 0.0 | 66.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31225 | 0.31225 | 0.31225 | 0.0 | 0.01 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 789.36 | 789.36 | 789.36 | 0.0 | 33.67 Other | | 0.06013 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49035e+06 ave 6.49035e+06 max 6.49035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490353 Ave neighs/atom = 811.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.038989814232, Press = 160.900283619465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1573987.4 -68254.553 -1581940.2 -68599.42 333.54184 333.54184 47430.285 47430.285 19380.752 19637.547 7000 -1573844.7 -68248.366 -1581772.5 -68592.147 332.49189 332.49189 47429.72 47429.72 30121.947 30521.063 Loop time of 2363.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.450 hours/ns, 0.423 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1567.2 | 1567.2 | 1567.2 | 0.0 | 66.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31315 | 0.31315 | 0.31315 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 795.65 | 795.65 | 795.65 | 0.0 | 33.67 Other | | 0.06135 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48865e+06 ave 6.48865e+06 max 6.48865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488653 Ave neighs/atom = 811.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.19265372505, Press = 54.7223386702078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1573844.7 -68248.366 -1581772.5 -68592.147 332.49189 332.49189 47429.72 47429.72 30121.947 30521.063 8000 -1573968.4 -68253.729 -1581893.6 -68597.398 332.38364 332.38364 47432.207 47432.207 15264.479 15466.734 Loop time of 3160.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 878.027 hours/ns, 0.316 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2107.4 | 2107.4 | 2107.4 | 0.0 | 66.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4371 | 0.4371 | 0.4371 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 1052.9 | 1052.9 | 1052.9 | 0.0 | 33.31 Other | | 0.1571 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48968e+06 ave 6.48968e+06 max 6.48968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489685 Ave neighs/atom = 811.211 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.482790457398, Press = 181.794844071846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1573968.4 -68253.729 -1581893.6 -68597.398 332.38364 332.38364 47432.207 47432.207 15264.479 15466.734 9000 -1573869.4 -68249.436 -1581792.4 -68593.008 332.29051 332.29051 47430.935 47430.935 21277.032 21558.953 Loop time of 3179.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 883.077 hours/ns, 0.315 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2119.4 | 2119.4 | 2119.4 | 0.0 | 66.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38014 | 0.38014 | 0.38014 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 1059.1 | 1059.1 | 1059.1 | 0.0 | 33.32 Other | | 0.1677 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4887e+06 ave 6.4887e+06 max 6.4887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488701 Ave neighs/atom = 811.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.459482220763, Press = 109.21188089729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1573869.4 -68249.436 -1581792.4 -68593.008 332.29051 332.29051 47430.935 47430.935 21277.032 21558.953 10000 -1573841.4 -68248.223 -1581798.6 -68593.278 333.72409 333.72409 47430.725 47430.725 -7365.0073 -7462.5936 Loop time of 3185.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 884.987 hours/ns, 0.314 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2123.2 | 2123.2 | 2123.2 | 0.0 | 66.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47637 | 0.47637 | 0.47637 | 0.0 | 0.01 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 1062.1 | 1062.1 | 1062.1 | 0.0 | 33.34 Other | | 0.09193 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48914e+06 ave 6.48914e+06 max 6.48914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489143 Ave neighs/atom = 811.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.755555887214, Press = 38.9257626322788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1573841.4 -68248.223 -1581798.6 -68593.278 333.72409 333.72409 47430.725 47430.725 -7365.0073 -7462.5936 11000 -1573963.2 -68253.504 -1581894.6 -68597.441 332.6435 332.6435 47437.142 47437.142 -4680.2739 -4742.2875 Loop time of 3063.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 851.070 hours/ns, 0.326 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2033.5 | 2033.5 | 2033.5 | 0.0 | 66.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51672 | 0.51672 | 0.51672 | 0.0 | 0.02 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 1029.7 | 1029.7 | 1029.7 | 0.0 | 33.61 Other | | 0.1325 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48862e+06 ave 6.48862e+06 max 6.48862e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488617 Ave neighs/atom = 811.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.776766448996, Press = 63.92068686931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1573963.2 -68253.504 -1581894.6 -68597.441 332.6435 332.6435 47437.142 47437.142 -4680.2739 -4742.2875 12000 -1573900.2 -68250.771 -1581825.8 -68594.457 332.4005 332.4005 47440.549 47440.549 13121.135 13294.99 Loop time of 2813.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 781.623 hours/ns, 0.355 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1872.1 | 1872.1 | 1872.1 | 0.0 | 66.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41568 | 0.41568 | 0.41568 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 941.19 | 941.19 | 941.19 | 0.0 | 33.45 Other | | 0.0929 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48819e+06 ave 6.48819e+06 max 6.48819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488192 Ave neighs/atom = 811.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.559184147716, Press = -39.409736521159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1573900.2 -68250.771 -1581825.8 -68594.457 332.4005 332.4005 47440.549 47440.549 13121.135 13294.99 13000 -1573804.9 -68246.638 -1581733.4 -68590.454 332.52581 332.52581 47445.425 47445.425 -16180.581 -16394.974 Loop time of 2611.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 725.304 hours/ns, 0.383 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1740.3 | 1740.3 | 1740.3 | 0.0 | 66.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38673 | 0.38673 | 0.38673 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 870.23 | 870.23 | 870.23 | 0.0 | 33.33 Other | | 0.1317 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48793e+06 ave 6.48793e+06 max 6.48793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487931 Ave neighs/atom = 810.991 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.492833854892, Press = -31.9893216957435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1573804.9 -68246.638 -1581733.4 -68590.454 332.52581 332.52581 47445.425 47445.425 -16180.581 -16394.974 14000 -1573881.7 -68249.968 -1581797.9 -68593.248 332.00772 332.00772 47443.639 47443.639 -7668.9511 -7770.5647 Loop time of 2587.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 718.840 hours/ns, 0.386 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1723.4 | 1723.4 | 1723.4 | 0.0 | 66.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35917 | 0.35917 | 0.35917 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 863.99 | 863.99 | 863.99 | 0.0 | 33.39 Other | | 0.09214 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48764e+06 ave 6.48764e+06 max 6.48764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487636 Ave neighs/atom = 810.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.660837923393, Press = -52.6899452349133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1573881.7 -68249.968 -1581797.9 -68593.248 332.00772 332.00772 47443.639 47443.639 -7668.9511 -7770.5647 15000 -1574010.5 -68255.553 -1581827.2 -68594.52 327.83605 327.83605 47436.855 47436.855 -3895.1599 -3946.7707 Loop time of 2590.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 719.667 hours/ns, 0.386 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1725.6 | 1725.6 | 1725.6 | 0.0 | 66.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4523 | 0.4523 | 0.4523 | 0.0 | 0.02 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 864.61 | 864.61 | 864.61 | 0.0 | 33.37 Other | | 0.09269 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48757e+06 ave 6.48757e+06 max 6.48757e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487568 Ave neighs/atom = 810.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.560799356677, Press = -81.4776967334805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1574010.5 -68255.553 -1581827.2 -68594.52 327.83605 327.83605 47436.855 47436.855 -3895.1599 -3946.7707 16000 -1574082.4 -68258.672 -1581994.3 -68601.765 331.82721 331.82721 47437.96 47437.96 1831.5042 1855.7717 Loop time of 2587.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 718.857 hours/ns, 0.386 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1726.1 | 1726.1 | 1726.1 | 0.0 | 66.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42015 | 0.42015 | 0.42015 | 0.0 | 0.02 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 861.28 | 861.28 | 861.28 | 0.0 | 33.28 Other | | 0.06846 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48861e+06 ave 6.48861e+06 max 6.48861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488606 Ave neighs/atom = 811.076 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.412545335935, Press = -87.4785897640095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1574082.4 -68258.672 -1581994.3 -68601.765 331.82721 331.82721 47437.96 47437.96 1831.5042 1855.7717 17000 -1573770.7 -68245.156 -1581722.4 -68589.973 333.49404 333.49404 47442.264 47442.264 -30472.375 -30876.134 Loop time of 2551.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 708.774 hours/ns, 0.392 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1695.3 | 1695.3 | 1695.3 | 0.0 | 66.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33301 | 0.33301 | 0.33301 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 855.91 | 855.91 | 855.91 | 0.0 | 33.54 Other | | 0.08312 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48777e+06 ave 6.48777e+06 max 6.48777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487772 Ave neighs/atom = 810.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.326178993136, Press = -79.690356918814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1573770.7 -68245.156 -1581722.4 -68589.973 333.49404 333.49404 47442.264 47442.264 -30472.375 -30876.134 18000 -1573740.2 -68243.835 -1581669.1 -68587.661 332.53577 332.53577 47440.959 47440.959 11279.442 11428.895 Loop time of 3142.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 872.931 hours/ns, 0.318 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2088.7 | 2088.7 | 2088.7 | 0.0 | 66.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55259 | 0.55259 | 0.55259 | 0.0 | 0.02 Output | 0.00406 | 0.00406 | 0.00406 | 0.0 | 0.00 Modify | 1053.2 | 1053.2 | 1053.2 | 0.0 | 33.51 Other | | 0.07647 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48753e+06 ave 6.48753e+06 max 6.48753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487528 Ave neighs/atom = 810.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.426827533958, Press = -56.0425941201932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1573740.2 -68243.835 -1581669.1 -68587.661 332.53577 332.53577 47440.959 47440.959 11279.442 11428.895 19000 -1573661.5 -68240.419 -1581682.9 -68588.263 336.42195 336.42195 47444.052 47444.052 -14468.253 -14659.958 Loop time of 3119.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 866.601 hours/ns, 0.321 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2076.5 | 2076.5 | 2076.5 | 0.0 | 66.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59491 | 0.59491 | 0.59491 | 0.0 | 0.02 Output | 0.018102 | 0.018102 | 0.018102 | 0.0 | 0.00 Modify | 1042.5 | 1042.5 | 1042.5 | 0.0 | 33.42 Other | | 0.1258 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48781e+06 ave 6.48781e+06 max 6.48781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487808 Ave neighs/atom = 810.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.601752352962, Press = -18.0939438242115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1573661.5 -68240.419 -1581682.9 -68588.263 336.42195 336.42195 47444.052 47444.052 -14468.253 -14659.958 20000 -1573850.3 -68248.608 -1581838.2 -68594.997 335.01516 335.01516 47424.311 47424.311 23747.693 24062.35 Loop time of 3137.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 871.602 hours/ns, 0.319 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2092.3 | 2092.3 | 2092.3 | 0.0 | 66.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41202 | 0.41202 | 0.41202 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 1044.9 | 1044.9 | 1044.9 | 0.0 | 33.30 Other | | 0.1175 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48758e+06 ave 6.48758e+06 max 6.48758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487584 Ave neighs/atom = 810.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.632918886963, Press = -9.68818835960221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1573850.3 -68248.608 -1581838.2 -68594.997 335.01516 335.01516 47424.311 47424.311 23747.693 24062.35 21000 -1573763.5 -68244.846 -1581603.5 -68584.82 328.81054 328.81054 47428.347 47428.347 -4514.622 -4574.4407 Loop time of 3144.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 873.347 hours/ns, 0.318 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2088.2 | 2088.2 | 2088.2 | 0.0 | 66.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57581 | 0.57581 | 0.57581 | 0.0 | 0.02 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 1055.1 | 1055.1 | 1055.1 | 0.0 | 33.56 Other | | 0.1245 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48999e+06 ave 6.48999e+06 max 6.48999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489992 Ave neighs/atom = 811.249 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.709552598627, Press = -36.0626062972368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1573763.5 -68244.846 -1581603.5 -68584.82 328.81054 328.81054 47428.347 47428.347 -4514.622 -4574.4407 22000 -1573970.7 -68253.828 -1581835.3 -68594.872 329.84433 329.84433 47428.428 47428.428 23006.679 23311.518 Loop time of 3138.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 871.873 hours/ns, 0.319 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2085.7 | 2085.7 | 2085.7 | 0.0 | 66.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48379 | 0.48379 | 0.48379 | 0.0 | 0.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 1052.5 | 1052.5 | 1052.5 | 0.0 | 33.53 Other | | 0.09628 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48886e+06 ave 6.48886e+06 max 6.48886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488859 Ave neighs/atom = 811.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.671830833799, Press = -42.6042413739062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1573970.7 -68253.828 -1581835.3 -68594.872 329.84433 329.84433 47428.428 47428.428 23006.679 23311.518 23000 -1573988.5 -68254.599 -1581896.6 -68597.529 331.6685 331.6685 47429.041 47429.041 -13677.381 -13858.606 Loop time of 3143.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 873.173 hours/ns, 0.318 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2093.9 | 2093.9 | 2093.9 | 0.0 | 66.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45371 | 0.45371 | 0.45371 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 1049 | 1049 | 1049 | 0.0 | 33.37 Other | | 0.08652 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48912e+06 ave 6.48912e+06 max 6.48912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489125 Ave neighs/atom = 811.141 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.582569626085, Press = -65.470326865305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1573988.5 -68254.599 -1581896.6 -68597.529 331.6685 331.6685 47429.041 47429.041 -13677.381 -13858.606 24000 -1574018.9 -68255.921 -1581981.1 -68601.191 333.93203 333.93203 47428.789 47428.789 2592.8382 2627.1933 Loop time of 3126.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 868.403 hours/ns, 0.320 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2079.9 | 2079.9 | 2079.9 | 0.0 | 66.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47248 | 0.47248 | 0.47248 | 0.0 | 0.02 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 1045.8 | 1045.8 | 1045.8 | 0.0 | 33.45 Other | | 0.0766 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48936e+06 ave 6.48936e+06 max 6.48936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489355 Ave neighs/atom = 811.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.566215302932, Press = -98.963109140112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1574018.9 -68255.921 -1581981.1 -68601.191 333.93203 333.93203 47428.789 47428.789 2592.8382 2627.1933 25000 -1573938.8 -68252.445 -1581804.3 -68593.526 329.88115 329.88115 47429.785 47429.785 -12470.871 -12636.11 Loop time of 3162.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 878.436 hours/ns, 0.316 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2105.8 | 2105.8 | 2105.8 | 0.0 | 66.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38008 | 0.38008 | 0.38008 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 1056.1 | 1056.1 | 1056.1 | 0.0 | 33.40 Other | | 0.1215 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4893e+06 ave 6.4893e+06 max 6.4893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489299 Ave neighs/atom = 811.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.461998177575, Press = -37.6857734618267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1573938.8 -68252.445 -1581804.3 -68593.526 329.88115 329.88115 47429.785 47429.785 -12470.871 -12636.11 26000 -1573929.5 -68252.044 -1581778.2 -68592.395 329.17518 329.17518 47434.27 47434.27 3384.0853 3428.9245 Loop time of 3100.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 861.306 hours/ns, 0.323 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2144.7 | 2144.7 | 2144.7 | 0.0 | 69.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44812 | 0.44812 | 0.44812 | 0.0 | 0.01 Output | 0.006212 | 0.006212 | 0.006212 | 0.0 | 0.00 Modify | 955.4 | 955.4 | 955.4 | 0.0 | 30.81 Other | | 0.1293 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48957e+06 ave 6.48957e+06 max 6.48957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489573 Ave neighs/atom = 811.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.442582312035, Press = -31.0494259976423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1573929.5 -68252.044 -1581778.2 -68592.395 329.17518 329.17518 47434.27 47434.27 3384.0853 3428.9245 27000 -1574003.2 -68255.237 -1581856.5 -68595.789 329.36919 329.36919 47443.095 47443.095 -20602.218 -20875.197 Loop time of 2847.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 791.102 hours/ns, 0.351 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2030.8 | 2030.8 | 2030.8 | 0.0 | 71.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36041 | 0.36041 | 0.36041 | 0.0 | 0.01 Output | 0.0064721 | 0.0064721 | 0.0064721 | 0.0 | 0.00 Modify | 816.47 | 816.47 | 816.47 | 0.0 | 28.67 Other | | 0.3362 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48886e+06 ave 6.48886e+06 max 6.48886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488862 Ave neighs/atom = 811.108 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.372864450138, Press = -7.03639041084763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1574003.2 -68255.237 -1581856.5 -68595.789 329.36919 329.36919 47443.095 47443.095 -20602.218 -20875.197 28000 -1573851 -68248.64 -1581854.3 -68595.694 335.65769 335.65769 47434.665 47434.665 9023.533 9143.0948 Loop time of 2870.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 797.438 hours/ns, 0.348 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2072.7 | 2072.7 | 2072.7 | 0.0 | 72.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3625 | 0.3625 | 0.3625 | 0.0 | 0.01 Output | 0.0059628 | 0.0059628 | 0.0059628 | 0.0 | 0.00 Modify | 797.49 | 797.49 | 797.49 | 0.0 | 27.78 Other | | 0.2632 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48747e+06 ave 6.48747e+06 max 6.48747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487474 Ave neighs/atom = 810.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.39448235621, Press = 27.4994670597666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1573851 -68248.64 -1581854.3 -68595.694 335.65769 335.65769 47434.665 47434.665 9023.533 9143.0948 29000 -1573981.6 -68254.303 -1581754.5 -68591.365 325.99392 325.99392 47437.951 47437.951 -16359.187 -16575.946 Loop time of 16068.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.005 ns/day, 4463.357 hours/ns, 0.062 timesteps/s 14.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14017 | 14017 | 14017 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.3191 | 3.3191 | 3.3191 | 0.0 | 0.02 Output | 0.0040321 | 0.0040321 | 0.0040321 | 0.0 | 0.00 Modify | 2042.4 | 2042.4 | 2042.4 | 0.0 | 12.71 Other | | 5.368 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48842e+06 ave 6.48842e+06 max 6.48842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488419 Ave neighs/atom = 811.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.432637081375, Press = 22.0619590377995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1573981.6 -68254.303 -1581754.5 -68591.365 325.99392 325.99392 47437.951 47437.951 -16359.187 -16575.946 30000 -1573920.9 -68251.671 -1581730.3 -68590.315 327.52337 327.52337 47443.952 47443.952 -23719.451 -24033.733 Loop time of 52848.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.002 ns/day, 14680.061 hours/ns, 0.019 timesteps/s 6.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47453 | 47453 | 47453 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 11.903 | 11.903 | 11.903 | 0.0 | 0.02 Output | 0.006592 | 0.006592 | 0.006592 | 0.0 | 0.00 Modify | 5363.3 | 5363.3 | 5363.3 | 0.0 | 10.15 Other | | 19.68 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48809e+06 ave 6.48809e+06 max 6.48809e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488090 Ave neighs/atom = 811.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.374005363411, Press = 10.1360939890804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1573920.9 -68251.671 -1581730.3 -68590.315 327.52337 327.52337 47443.952 47443.952 -23719.451 -24033.733 31000 -1573880.3 -68249.91 -1581770.4 -68592.056 330.91116 330.91116 47439.463 47439.463 -28946.113 -29329.649 Loop time of 28526.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.003 ns/day, 7924.134 hours/ns, 0.035 timesteps/s 9.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25298 | 25298 | 25298 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.3111 | 6.3111 | 6.3111 | 0.0 | 0.02 Output | 0.003232 | 0.003232 | 0.003232 | 0.0 | 0.00 Modify | 3212.7 | 3212.7 | 3212.7 | 0.0 | 11.26 Other | | 9.795 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48747e+06 ave 6.48747e+06 max 6.48747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487468 Ave neighs/atom = 810.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.411629674395, Press = 0.1049719400713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1573880.3 -68249.91 -1581770.4 -68592.056 330.91116 330.91116 47439.463 47439.463 -28946.113 -29329.649 32000 -1573782.1 -68245.652 -1581726.1 -68590.136 333.1722 333.1722 47439.789 47439.789 -475.8572 -482.16231 Loop time of 3075.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 854.283 hours/ns, 0.325 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2117.8 | 2117.8 | 2117.8 | 0.0 | 68.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42928 | 0.42928 | 0.42928 | 0.0 | 0.01 Output | 0.0059271 | 0.0059271 | 0.0059271 | 0.0 | 0.00 Modify | 957.1 | 957.1 | 957.1 | 0.0 | 31.12 Other | | 0.126 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4879e+06 ave 6.4879e+06 max 6.4879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487897 Ave neighs/atom = 810.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.473554759557, Press = 24.2696842780736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1573782.1 -68245.652 -1581726.1 -68590.136 333.1722 333.1722 47439.789 47439.789 -475.8572 -482.1623 33000 -1573953.3 -68253.073 -1581834.4 -68594.829 330.53392 330.53392 47436.588 47436.588 -470.31961 -476.55135 Loop time of 3116.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 865.568 hours/ns, 0.321 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2157.6 | 2157.6 | 2157.6 | 0.0 | 69.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47016 | 0.47016 | 0.47016 | 0.0 | 0.02 Output | 0.0024319 | 0.0024319 | 0.0024319 | 0.0 | 0.00 Modify | 957.89 | 957.89 | 957.89 | 0.0 | 30.74 Other | | 0.1293 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48769e+06 ave 6.48769e+06 max 6.48769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487693 Ave neighs/atom = 810.962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.504610736084, Press = -3.60965843641487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1573953.3 -68253.073 -1581834.4 -68594.829 330.53392 330.53392 47436.588 47436.588 -470.31961 -476.55135 34000 -1573903.1 -68250.897 -1581826.3 -68594.481 332.30179 332.30179 47434.732 47434.732 -13252.074 -13427.664 Loop time of 3124.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 867.992 hours/ns, 0.320 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2159.9 | 2159.9 | 2159.9 | 0.0 | 69.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45454 | 0.45454 | 0.45454 | 0.0 | 0.01 Output | 0.0037949 | 0.0037949 | 0.0037949 | 0.0 | 0.00 Modify | 964.21 | 964.21 | 964.21 | 0.0 | 30.86 Other | | 0.1883 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48814e+06 ave 6.48814e+06 max 6.48814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488138 Ave neighs/atom = 811.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.495782402354, Press = 17.640796002424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1573903.1 -68250.897 -1581826.3 -68594.481 332.30179 332.30179 47434.732 47434.732 -13252.074 -13427.664 35000 -1573947 -68252.801 -1581877.1 -68596.685 332.59173 332.59173 47446.183 47446.183 -46886.927 -47508.178 Loop time of 3094.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 859.592 hours/ns, 0.323 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2138.4 | 2138.4 | 2138.4 | 0.0 | 69.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46565 | 0.46565 | 0.46565 | 0.0 | 0.02 Output | 0.0018909 | 0.0018909 | 0.0018909 | 0.0 | 0.00 Modify | 955.49 | 955.49 | 955.49 | 0.0 | 30.88 Other | | 0.1521 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4888e+06 ave 6.4888e+06 max 6.4888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488795 Ave neighs/atom = 811.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.511116174246, Press = 27.0398315860352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1573947 -68252.801 -1581877.1 -68596.685 332.59173 332.59173 47446.183 47446.183 -46886.927 -47508.178 36000 -1574114.7 -68260.075 -1581958.7 -68600.22 328.97518 328.97518 47433.48 47433.48 2861.9599 2899.8809 Loop time of 3117.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 865.857 hours/ns, 0.321 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2159.4 | 2159.4 | 2159.4 | 0.0 | 69.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48765 | 0.48765 | 0.48765 | 0.0 | 0.02 Output | 0.0054512 | 0.0054512 | 0.0054512 | 0.0 | 0.00 Modify | 957.05 | 957.05 | 957.05 | 0.0 | 30.70 Other | | 0.14 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48742e+06 ave 6.48742e+06 max 6.48742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487423 Ave neighs/atom = 810.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.497250308421, Press = 4.89132855151427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1574114.7 -68260.075 -1581958.7 -68600.22 328.97518 328.97518 47433.48 47433.48 2861.9599 2899.8809 37000 -1574061.4 -68257.763 -1581922.5 -68598.652 329.69538 329.69538 47431.424 47431.424 8739.4246 8855.222 Loop time of 3084.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 856.853 hours/ns, 0.324 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2135.2 | 2135.2 | 2135.2 | 0.0 | 69.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45998 | 0.45998 | 0.45998 | 0.0 | 0.01 Output | 0.0045838 | 0.0045838 | 0.0045838 | 0.0 | 0.00 Modify | 948.79 | 948.79 | 948.79 | 0.0 | 30.76 Other | | 0.191 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48827e+06 ave 6.48827e+06 max 6.48827e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488274 Ave neighs/atom = 811.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.409130978827, Press = 13.376511071695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1574061.4 -68257.763 -1581922.5 -68598.652 329.69538 329.69538 47431.424 47431.424 8739.4246 8855.222 38000 -1573965.8 -68253.617 -1581829.2 -68594.607 329.79259 329.79259 47432.954 47432.954 -6574.6031 -6661.7166 Loop time of 3098.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 860.773 hours/ns, 0.323 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2161.7 | 2161.7 | 2161.7 | 0.0 | 69.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43811 | 0.43811 | 0.43811 | 0.0 | 0.01 Output | 0.0018039 | 0.0018039 | 0.0018039 | 0.0 | 0.00 Modify | 936.49 | 936.49 | 936.49 | 0.0 | 30.22 Other | | 0.1349 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48894e+06 ave 6.48894e+06 max 6.48894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488936 Ave neighs/atom = 811.117 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.368034369916, Press = 14.6500071282001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1573965.8 -68253.617 -1581829.2 -68594.607 329.79259 329.79259 47432.954 47432.954 -6574.6031 -6661.7166 39000 -1573779.6 -68245.543 -1581770.4 -68592.056 335.13434 335.13434 47432.168 47432.168 1772.3649 1795.8487 Loop time of 3138.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 871.908 hours/ns, 0.319 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2192.2 | 2192.2 | 2192.2 | 0.0 | 69.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49952 | 0.49952 | 0.49952 | 0.0 | 0.02 Output | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.00 Modify | 946.02 | 946.02 | 946.02 | 0.0 | 30.14 Other | | 0.1273 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48892e+06 ave 6.48892e+06 max 6.48892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488925 Ave neighs/atom = 811.116 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.412046132982, Press = -4.55518147012031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1573779.6 -68245.543 -1581770.4 -68592.056 335.13434 335.13434 47432.168 47432.168 1772.3649 1795.8487 40000 -1573903 -68250.892 -1581900 -68597.677 335.39786 335.39786 47445 47445 -42401.85 -42963.674 Loop time of 3148.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 874.464 hours/ns, 0.318 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2197.2 | 2197.2 | 2197.2 | 0.0 | 69.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41529 | 0.41529 | 0.41529 | 0.0 | 0.01 Output | 0.0088401 | 0.0088401 | 0.0088401 | 0.0 | 0.00 Modify | 950.24 | 950.24 | 950.24 | 0.0 | 30.18 Other | | 0.1931 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488678 Ave neighs/atom = 811.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.430293260734, Press = 5.6356250153553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1573903 -68250.892 -1581900 -68597.677 335.39786 335.39786 47445 47445 -42401.85 -42963.674 41000 -1573896.6 -68250.617 -1581782.5 -68592.579 330.73341 330.73341 47452.607 47452.607 -14975.084 -15173.504 Loop time of 3123.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 867.767 hours/ns, 0.320 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2178 | 2178 | 2178 | 0.0 | 69.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46895 | 0.46895 | 0.46895 | 0.0 | 0.02 Output | 0.0064859 | 0.0064859 | 0.0064859 | 0.0 | 0.00 Modify | 945.33 | 945.33 | 945.33 | 0.0 | 30.26 Other | | 0.1556 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48749e+06 ave 6.48749e+06 max 6.48749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487494 Ave neighs/atom = 810.937 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.42640181596, Press = 18.4220723817195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1573896.6 -68250.617 -1581782.5 -68592.579 330.73341 330.73341 47452.607 47452.607 -14975.084 -15173.504 42000 -1574076.9 -68258.436 -1581960.2 -68600.288 330.62733 330.62733 47429.466 47429.466 -6941.8003 -7033.7792 Loop time of 3167.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 879.887 hours/ns, 0.316 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2205.1 | 2205.1 | 2205.1 | 0.0 | 69.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43327 | 0.43327 | 0.43327 | 0.0 | 0.01 Output | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 0.00 Modify | 961.83 | 961.83 | 961.83 | 0.0 | 30.36 Other | | 0.2178 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48615e+06 ave 6.48615e+06 max 6.48615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486150 Ave neighs/atom = 810.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.406339336881, Press = 20.6766849102427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1574076.9 -68258.436 -1581960.2 -68600.288 330.62733 330.62733 47429.466 47429.466 -6941.8003 -7033.7792 43000 -1573965.6 -68253.609 -1581817.1 -68594.081 329.29177 329.29177 47437.183 47437.183 10159.483 10294.097 Loop time of 3136.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 871.371 hours/ns, 0.319 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2188.3 | 2188.3 | 2188.3 | 0.0 | 69.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43772 | 0.43772 | 0.43772 | 0.0 | 0.01 Output | 0.013368 | 0.013368 | 0.013368 | 0.0 | 0.00 Modify | 948.09 | 948.09 | 948.09 | 0.0 | 30.22 Other | | 0.1188 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488684 Ave neighs/atom = 811.086 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.360361505494, Press = 10.1895987001586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1573965.6 -68253.609 -1581817.1 -68594.081 329.29177 329.29177 47437.183 47437.183 10159.483 10294.097 44000 -1573914.8 -68251.406 -1581785.4 -68592.706 330.09268 330.09268 47430.632 47430.632 -4091.6313 -4145.8455 Loop time of 3179.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 883.203 hours/ns, 0.315 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2225.4 | 2225.4 | 2225.4 | 0.0 | 69.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41652 | 0.41652 | 0.41652 | 0.0 | 0.01 Output | 0.01529 | 0.01529 | 0.01529 | 0.0 | 0.00 Modify | 953.43 | 953.43 | 953.43 | 0.0 | 29.99 Other | | 0.227 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48754e+06 ave 6.48754e+06 max 6.48754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487536 Ave neighs/atom = 810.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.348351573233, Press = 2.4317544270995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1573914.8 -68251.406 -1581785.4 -68592.706 330.09268 330.09268 47430.632 47430.632 -4091.6313 -4145.8454 45000 -1573971 -68253.841 -1581824.1 -68594.382 329.35868 329.35868 47433.335 47433.335 24281.577 24603.308 Loop time of 3210.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 891.683 hours/ns, 0.312 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2268 | 2268 | 2268 | 0.0 | 70.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44732 | 0.44732 | 0.44732 | 0.0 | 0.01 Output | 0.016969 | 0.016969 | 0.016969 | 0.0 | 0.00 Modify | 941.3 | 941.3 | 941.3 | 0.0 | 29.32 Other | | 0.3232 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48946e+06 ave 6.48946e+06 max 6.48946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489464 Ave neighs/atom = 811.183 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.343431517343, Press = -0.616221075041113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1573971 -68253.841 -1581824.1 -68594.382 329.35868 329.35868 47433.335 47433.335 24281.577 24603.308 46000 -1573907.5 -68251.087 -1581778.1 -68592.39 330.09543 330.09543 47444.885 47444.885 490.20611 496.70134 Loop time of 2951.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 819.873 hours/ns, 0.339 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2069.3 | 2069.3 | 2069.3 | 0.0 | 70.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48719 | 0.48719 | 0.48719 | 0.0 | 0.02 Output | 0.001703 | 0.001703 | 0.001703 | 0.0 | 0.00 Modify | 881.54 | 881.54 | 881.54 | 0.0 | 29.87 Other | | 0.1827 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48864e+06 ave 6.48864e+06 max 6.48864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488636 Ave neighs/atom = 811.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.315786806672, Press = -5.83666436166201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1573907.5 -68251.087 -1581778.1 -68592.39 330.09543 330.09543 47444.885 47444.885 490.20611 496.70134 47000 -1573872.5 -68249.571 -1581843.3 -68595.219 334.29791 334.29791 47432.123 47432.123 -5894.0538 -5972.15 Loop time of 2939.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 816.651 hours/ns, 0.340 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2075.1 | 2075.1 | 2075.1 | 0.0 | 70.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4337 | 0.4337 | 0.4337 | 0.0 | 0.01 Output | 0.015613 | 0.015613 | 0.015613 | 0.0 | 0.00 Modify | 864.17 | 864.17 | 864.17 | 0.0 | 29.39 Other | | 0.2511 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48696e+06 ave 6.48696e+06 max 6.48696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486955 Ave neighs/atom = 810.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.358689938884, Press = -31.7512209577778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1573872.5 -68249.571 -1581843.3 -68595.219 334.29791 334.29791 47432.123 47432.123 -5894.0538 -5972.15 48000 -1573852.4 -68248.698 -1581836.1 -68594.904 334.83813 334.83813 47438.844 47438.844 -6337.9325 -6421.9101 Loop time of 3038.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 843.974 hours/ns, 0.329 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2126.9 | 2126.9 | 2126.9 | 0.0 | 70.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42982 | 0.42982 | 0.42982 | 0.0 | 0.01 Output | 0.016132 | 0.016132 | 0.016132 | 0.0 | 0.00 Modify | 910.79 | 910.79 | 910.79 | 0.0 | 29.98 Other | | 0.2074 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48934e+06 ave 6.48934e+06 max 6.48934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489337 Ave neighs/atom = 811.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.391101777488, Press = -51.7289751237107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1573852.4 -68248.698 -1581836.1 -68594.904 334.83813 334.83813 47438.844 47438.844 -6337.9325 -6421.9101 49000 -1573993.8 -68254.832 -1581848.8 -68595.457 329.43988 329.43988 47447.689 47447.689 13198.372 13373.25 Loop time of 3314.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 920.678 hours/ns, 0.302 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2258.5 | 2258.5 | 2258.5 | 0.0 | 68.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54946 | 0.54946 | 0.54946 | 0.0 | 0.02 Output | 0.0058122 | 0.0058122 | 0.0058122 | 0.0 | 0.00 Modify | 1055.3 | 1055.3 | 1055.3 | 0.0 | 31.84 Other | | 0.1253 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48777e+06 ave 6.48777e+06 max 6.48777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487766 Ave neighs/atom = 810.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.414019536029, Press = -43.6389795692907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1573993.8 -68254.832 -1581848.8 -68595.457 329.43988 329.43988 47447.689 47447.689 13198.372 13373.25 50000 -1573989 -68254.622 -1581891.2 -68597.296 331.42181 331.42181 47440.875 47440.875 -6519.3687 -6605.7503 Loop time of 3099.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 860.906 hours/ns, 0.323 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2153 | 2153 | 2153 | 0.0 | 69.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44878 | 0.44878 | 0.44878 | 0.0 | 0.01 Output | 0.0043392 | 0.0043392 | 0.0043392 | 0.0 | 0.00 Modify | 945.61 | 945.61 | 945.61 | 0.0 | 30.51 Other | | 0.1947 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48714e+06 ave 6.48714e+06 max 6.48714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487141 Ave neighs/atom = 810.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.43015646739, Press = -39.360038431965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1573989 -68254.622 -1581891.2 -68597.296 331.42181 331.42181 47440.875 47440.875 -6519.3687 -6605.7503 51000 -1573891.5 -68250.393 -1581759.7 -68591.59 329.99349 329.99349 47432.764 47432.764 22617.411 22917.092 Loop time of 2852.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 792.231 hours/ns, 0.351 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2013.1 | 2013.1 | 2013.1 | 0.0 | 70.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39204 | 0.39204 | 0.39204 | 0.0 | 0.01 Output | 0.001682 | 0.001682 | 0.001682 | 0.0 | 0.00 Modify | 838.25 | 838.25 | 838.25 | 0.0 | 29.39 Other | | 0.2815 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48767e+06 ave 6.48767e+06 max 6.48767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487667 Ave neighs/atom = 810.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.402466621078, Press = -29.0492116971974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1573891.5 -68250.393 -1581759.7 -68591.59 329.99349 329.99349 47432.764 47432.764 22617.411 22917.092 52000 -1573766 -68244.951 -1581681.5 -68588.203 331.98051 331.98051 47446.12 47446.12 7305.0903 7401.8828 Loop time of 2850.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 791.793 hours/ns, 0.351 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2000.7 | 2000.7 | 2000.7 | 0.0 | 70.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34696 | 0.34696 | 0.34696 | 0.0 | 0.01 Output | 0.02026 | 0.02026 | 0.02026 | 0.0 | 0.00 Modify | 849.25 | 849.25 | 849.25 | 0.0 | 29.79 Other | | 0.1518 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48866e+06 ave 6.48866e+06 max 6.48866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488663 Ave neighs/atom = 811.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.448185642965, Press = -23.9602621093749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1573766 -68244.951 -1581681.5 -68588.203 331.98051 331.98051 47446.12 47446.12 7305.0903 7401.8828 53000 -1573927.7 -68251.964 -1581732 -68590.391 327.3141 327.3141 47431.717 47431.717 -4503.2906 -4562.9592 Loop time of 2823.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 784.391 hours/ns, 0.354 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1990.9 | 1990.9 | 1990.9 | 0.0 | 70.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38104 | 0.38104 | 0.38104 | 0.0 | 0.01 Output | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.00 Modify | 832.36 | 832.36 | 832.36 | 0.0 | 29.48 Other | | 0.1925 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48703e+06 ave 6.48703e+06 max 6.48703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487031 Ave neighs/atom = 810.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.428264487279, Press = 0.241536145294695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1573927.7 -68251.964 -1581732 -68590.391 327.3141 327.3141 47431.717 47431.717 -4503.2905 -4562.9591 54000 -1573719.2 -68242.922 -1581638.2 -68586.323 332.12444 332.12444 47429.832 47429.832 1205.5945 1221.5686 Loop time of 2834.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 787.230 hours/ns, 0.353 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2005.5 | 2005.5 | 2005.5 | 0.0 | 70.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39442 | 0.39442 | 0.39442 | 0.0 | 0.01 Output | 0.021103 | 0.021103 | 0.021103 | 0.0 | 0.00 Modify | 827.88 | 827.88 | 827.88 | 0.0 | 29.21 Other | | 0.1925 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48934e+06 ave 6.48934e+06 max 6.48934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489343 Ave neighs/atom = 811.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.428843239805, Press = 3.26098217209849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1573719.2 -68242.922 -1581638.2 -68586.323 332.12444 332.12444 47429.832 47429.832 1205.5945 1221.5686 55000 -1573931.9 -68252.148 -1581880.7 -68596.84 333.37286 333.37286 47434.599 47434.599 -12014.76 -12173.956 Loop time of 2839.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 788.820 hours/ns, 0.352 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1997.5 | 1997.5 | 1997.5 | 0.0 | 70.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43203 | 0.43203 | 0.43203 | 0.0 | 0.02 Output | 0.013597 | 0.013597 | 0.013597 | 0.0 | 0.00 Modify | 841.56 | 841.56 | 841.56 | 0.0 | 29.63 Other | | 0.2037 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48922e+06 ave 6.48922e+06 max 6.48922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489218 Ave neighs/atom = 811.152 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.454329489532, Press = -8.48988099727755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1573931.9 -68252.148 -1581880.7 -68596.84 333.37286 333.37286 47434.599 47434.599 -12014.76 -12173.956 56000 -1573899.7 -68250.751 -1581748.6 -68591.112 329.1843 329.1843 47440.768 47440.768 -9496.7343 -9622.566 Loop time of 2849.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 791.427 hours/ns, 0.351 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2007.7 | 2007.7 | 2007.7 | 0.0 | 70.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39166 | 0.39166 | 0.39166 | 0.0 | 0.01 Output | 0.005183 | 0.005183 | 0.005183 | 0.0 | 0.00 Modify | 840.82 | 840.82 | 840.82 | 0.0 | 29.51 Other | | 0.1704 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48885e+06 ave 6.48885e+06 max 6.48885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488846 Ave neighs/atom = 811.106 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.463693355975, Press = 0.42475163354758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1573899.7 -68250.751 -1581748.6 -68591.112 329.1843 329.1843 47440.768 47440.768 -9496.7343 -9622.566 57000 -1573879.1 -68249.858 -1581752.1 -68591.264 330.19602 330.19602 47424.787 47424.787 34106.112 34558.018 Loop time of 2843.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 789.985 hours/ns, 0.352 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2002.9 | 2002.9 | 2002.9 | 0.0 | 70.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39767 | 0.39767 | 0.39767 | 0.0 | 0.01 Output | 0.021722 | 0.021722 | 0.021722 | 0.0 | 0.00 Modify | 840.48 | 840.48 | 840.48 | 0.0 | 29.55 Other | | 0.1425 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48756e+06 ave 6.48756e+06 max 6.48756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487558 Ave neighs/atom = 810.945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.468271310146, Press = 22.8792490348132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1573879.1 -68249.858 -1581752.1 -68591.264 330.19602 330.19602 47424.787 47424.787 34106.112 34558.018 58000 -1573997.3 -68254.982 -1581801.8 -68593.416 327.32125 327.32125 47435.464 47435.464 -435.56681 -441.33807 Loop time of 2838.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 788.513 hours/ns, 0.352 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2001.8 | 2001.8 | 2001.8 | 0.0 | 70.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.421 | 0.421 | 0.421 | 0.0 | 0.01 Output | 0.00494 | 0.00494 | 0.00494 | 0.0 | 0.00 Modify | 836.33 | 836.33 | 836.33 | 0.0 | 29.46 Other | | 0.1331 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49036e+06 ave 6.49036e+06 max 6.49036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490362 Ave neighs/atom = 811.295 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.44958898038, Press = 18.9330674632995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1573997.3 -68254.982 -1581801.8 -68593.416 327.32125 327.32125 47435.464 47435.464 -435.5668 -441.33806 59000 -1573906 -68251.024 -1581812.7 -68593.889 331.60649 331.60649 47429.645 47429.645 5225.4472 5294.6844 Loop time of 2828.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 785.619 hours/ns, 0.354 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1987.2 | 1987.2 | 1987.2 | 0.0 | 70.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41918 | 0.41918 | 0.41918 | 0.0 | 0.01 Output | 0.015244 | 0.015244 | 0.015244 | 0.0 | 0.00 Modify | 840.44 | 840.44 | 840.44 | 0.0 | 29.72 Other | | 0.163 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48814e+06 ave 6.48814e+06 max 6.48814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488137 Ave neighs/atom = 811.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.441662382352, Press = 2.08469681950077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1573906 -68251.024 -1581812.7 -68593.889 331.60649 331.60649 47429.645 47429.645 5225.4472 5294.6844 60000 -1573942.7 -68252.616 -1581843.3 -68595.215 331.34906 331.34906 47441.769 47441.769 9860.2179 9990.8658 Loop time of 2806.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 779.545 hours/ns, 0.356 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1959.8 | 1959.8 | 1959.8 | 0.0 | 69.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4743 | 0.4743 | 0.4743 | 0.0 | 0.02 Output | 0.010699 | 0.010699 | 0.010699 | 0.0 | 0.00 Modify | 845.89 | 845.89 | 845.89 | 0.0 | 30.14 Other | | 0.1649 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48887e+06 ave 6.48887e+06 max 6.48887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488868 Ave neighs/atom = 811.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.459848331719, Press = 4.67859485380129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -1573942.7 -68252.616 -1581843.3 -68595.215 331.34906 331.34906 47441.769 47441.769 9860.2179 9990.8658 61000 -1573968.8 -68253.747 -1581884.1 -68596.986 331.9679 331.9679 47439.489 47439.489 -6430.2226 -6515.4231 Loop time of 2828.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 785.662 hours/ns, 0.354 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1979.2 | 1979.2 | 1979.2 | 0.0 | 69.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39079 | 0.39079 | 0.39079 | 0.0 | 0.01 Output | 0.0080159 | 0.0080159 | 0.0080159 | 0.0 | 0.00 Modify | 848.71 | 848.71 | 848.71 | 0.0 | 30.01 Other | | 0.1179 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4876e+06 ave 6.4876e+06 max 6.4876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487603 Ave neighs/atom = 810.95 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.440542679824, Press = 6.67299682886834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -1573968.8 -68253.747 -1581884.1 -68596.986 331.9679 331.9679 47439.489 47439.489 -6430.2226 -6515.4231 62000 -1573936 -68252.323 -1581633.4 -68586.114 322.83076 322.83076 47436.22 47436.22 -3123.0909 -3164.4719 Loop time of 2805.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 779.370 hours/ns, 0.356 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1961.1 | 1961.1 | 1961.1 | 0.0 | 69.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4021 | 0.4021 | 0.4021 | 0.0 | 0.01 Output | 0.0030971 | 0.0030971 | 0.0030971 | 0.0 | 0.00 Modify | 844.11 | 844.11 | 844.11 | 0.0 | 30.09 Other | | 0.1505 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48816e+06 ave 6.48816e+06 max 6.48816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488163 Ave neighs/atom = 811.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.42373982682, Press = -1.6275444332817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -1573936 -68252.323 -1581633.4 -68586.114 322.83076 322.83076 47436.22 47436.22 -3123.0909 -3164.4719 63000 -1573718 -68242.871 -1581723.7 -68590.029 335.75809 335.75809 47434.149 47434.149 5915.3131 5993.691 Loop time of 2832.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 786.701 hours/ns, 0.353 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1979.9 | 1979.9 | 1979.9 | 0.0 | 69.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43223 | 0.43223 | 0.43223 | 0.0 | 0.02 Output | 0.0055919 | 0.0055919 | 0.0055919 | 0.0 | 0.00 Modify | 851.67 | 851.67 | 851.67 | 0.0 | 30.07 Other | | 0.1128 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48843e+06 ave 6.48843e+06 max 6.48843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488429 Ave neighs/atom = 811.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.43732460467, Press = 1.02592616552877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -1573718 -68242.871 -1581723.7 -68590.029 335.75809 335.75809 47434.149 47434.149 5915.3131 5993.691 64000 -1573961 -68253.407 -1581939.6 -68599.391 334.6233 334.6233 47418.493 47418.493 25434.854 25771.866 Loop time of 2841.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 789.215 hours/ns, 0.352 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1988 | 1988 | 1988 | 0.0 | 69.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38678 | 0.38678 | 0.38678 | 0.0 | 0.01 Output | 0.006242 | 0.006242 | 0.006242 | 0.0 | 0.00 Modify | 852.58 | 852.58 | 852.58 | 0.0 | 30.01 Other | | 0.1534 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488678 Ave neighs/atom = 811.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.440216873105, Press = 6.34611364113193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -1573961 -68253.407 -1581939.6 -68599.391 334.6233 334.6233 47418.493 47418.493 25434.854 25771.866 65000 -1573896.3 -68250.602 -1581735.2 -68590.53 328.76569 328.76569 47430.53 47430.53 14041.639 14227.691 Loop time of 2840.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 789.063 hours/ns, 0.352 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1985.5 | 1985.5 | 1985.5 | 0.0 | 69.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41124 | 0.41124 | 0.41124 | 0.0 | 0.01 Output | 0.0059021 | 0.0059021 | 0.0059021 | 0.0 | 0.00 Modify | 854.64 | 854.64 | 854.64 | 0.0 | 30.09 Other | | 0.0867 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49089e+06 ave 6.49089e+06 max 6.49089e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490887 Ave neighs/atom = 811.361 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.443152447556, Press = -3.59985769348885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -1573896.3 -68250.602 -1581735.2 -68590.53 328.76569 328.76569 47430.53 47430.53 14041.639 14227.691 66000 -1574086.2 -68258.838 -1581903.4 -68597.822 327.85245 327.85245 47432.316 47432.316 13757.282 13939.566 Loop time of 2843.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 789.747 hours/ns, 0.352 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1988.8 | 1988.8 | 1988.8 | 0.0 | 69.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38572 | 0.38572 | 0.38572 | 0.0 | 0.01 Output | 0.0068071 | 0.0068071 | 0.0068071 | 0.0 | 0.00 Modify | 853.71 | 853.71 | 853.71 | 0.0 | 30.03 Other | | 0.1493 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4891e+06 ave 6.4891e+06 max 6.4891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489103 Ave neighs/atom = 811.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.429288765241, Press = -2.86792144077937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -1574086.2 -68258.838 -1581903.4 -68597.822 327.85245 327.85245 47432.316 47432.316 13757.282 13939.566 67000 -1573956.1 -68253.194 -1581819.8 -68594.2 329.80832 329.80832 47439.662 47439.662 -4812.505 -4876.2707 Loop time of 2849.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 791.507 hours/ns, 0.351 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1998.9 | 1998.9 | 1998.9 | 0.0 | 70.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40489 | 0.40489 | 0.40489 | 0.0 | 0.01 Output | 0.0061321 | 0.0061321 | 0.0061321 | 0.0 | 0.00 Modify | 850 | 850 | 850 | 0.0 | 29.83 Other | | 0.0831 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4892e+06 ave 6.4892e+06 max 6.4892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489204 Ave neighs/atom = 811.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.397639913498, Press = -19.834333101026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -1573956.1 -68253.194 -1581819.8 -68594.2 329.80832 329.80832 47439.662 47439.662 -4812.505 -4876.2707 68000 -1573718.6 -68242.896 -1581576.4 -68583.644 329.55857 329.55857 47430.825 47430.825 696.30136 705.52736 Loop time of 2859.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 794.306 hours/ns, 0.350 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1994.4 | 1994.4 | 1994.4 | 0.0 | 69.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45057 | 0.45057 | 0.45057 | 0.0 | 0.02 Output | 0.019385 | 0.019385 | 0.019385 | 0.0 | 0.00 Modify | 864.49 | 864.49 | 864.49 | 0.0 | 30.23 Other | | 0.146 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48784e+06 ave 6.48784e+06 max 6.48784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487844 Ave neighs/atom = 810.981 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.403111129819, Press = -11.2807408064559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -1573718.6 -68242.896 -1581576.4 -68583.644 329.55857 329.55857 47430.825 47430.825 696.30137 705.52736 69000 -1573764.1 -68244.868 -1581790.2 -68592.915 336.61804 336.61804 47443.17 47443.17 -4859.095 -4923.478 Loop time of 2855.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 793.250 hours/ns, 0.350 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1998.1 | 1998.1 | 1998.1 | 0.0 | 69.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37195 | 0.37195 | 0.37195 | 0.0 | 0.01 Output | 0.008744 | 0.008744 | 0.008744 | 0.0 | 0.00 Modify | 857.07 | 857.07 | 857.07 | 0.0 | 30.01 Other | | 0.1066 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48938e+06 ave 6.48938e+06 max 6.48938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489376 Ave neighs/atom = 811.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.461855665526, Press = -17.7261966746516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -1573764.1 -68244.868 -1581790.2 -68592.915 336.61804 336.61804 47443.17 47443.17 -4859.095 -4923.478 70000 -1573877.6 -68249.79 -1581774.6 -68592.236 331.2007 331.2007 47438.074 47438.074 16635.835 16856.26 Loop time of 2772.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 770.093 hours/ns, 0.361 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1892.3 | 1892.3 | 1892.3 | 0.0 | 68.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35459 | 0.35459 | 0.35459 | 0.0 | 0.01 Output | 0.0096939 | 0.0096939 | 0.0096939 | 0.0 | 0.00 Modify | 879.57 | 879.57 | 879.57 | 0.0 | 31.73 Other | | 0.1294 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48697e+06 ave 6.48697e+06 max 6.48697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486974 Ave neighs/atom = 810.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.484588349866, Press = -21.335675927857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -1573877.6 -68249.79 -1581774.6 -68592.236 331.2007 331.2007 47438.074 47438.074 16635.835 16856.26 71000 -1573967.3 -68253.683 -1581781.9 -68592.557 327.746 327.746 47444.861 47444.861 1591.064 1612.1456 Loop time of 2781.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 772.617 hours/ns, 0.360 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1887.6 | 1887.6 | 1887.6 | 0.0 | 67.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40755 | 0.40755 | 0.40755 | 0.0 | 0.01 Output | 0.005157 | 0.005157 | 0.005157 | 0.0 | 0.00 Modify | 893.29 | 893.29 | 893.29 | 0.0 | 32.12 Other | | 0.127 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48796e+06 ave 6.48796e+06 max 6.48796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487962 Ave neighs/atom = 810.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.477364584049, Press = -19.5773767648738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -1573967.3 -68253.683 -1581781.9 -68592.557 327.746 327.746 47444.861 47444.861 1591.064 1612.1456 72000 -1573912.8 -68251.317 -1581805.6 -68593.581 331.025 331.025 47436.112 47436.112 7517.8891 7617.5011 Loop time of 2808.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 780.189 hours/ns, 0.356 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1903 | 1903 | 1903 | 0.0 | 67.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38457 | 0.38457 | 0.38457 | 0.0 | 0.01 Output | 0.0064859 | 0.0064859 | 0.0064859 | 0.0 | 0.00 Modify | 905.17 | 905.17 | 905.17 | 0.0 | 32.23 Other | | 0.1456 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48764e+06 ave 6.48764e+06 max 6.48764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487637 Ave neighs/atom = 810.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.463137974457, Press = -11.9240988260267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -1573912.8 -68251.317 -1581805.6 -68593.581 331.025 331.025 47436.112 47436.112 7517.8891 7617.5011 73000 -1573834.6 -68247.926 -1581736.5 -68590.586 331.40866 331.40866 47441.165 47441.165 -17605.674 -17838.949 Loop time of 2806.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 779.589 hours/ns, 0.356 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1898.1 | 1898.1 | 1898.1 | 0.0 | 67.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41222 | 0.41222 | 0.41222 | 0.0 | 0.01 Output | 0.006027 | 0.006027 | 0.006027 | 0.0 | 0.00 Modify | 907.88 | 907.88 | 907.88 | 0.0 | 32.35 Other | | 0.1105 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48871e+06 ave 6.48871e+06 max 6.48871e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488712 Ave neighs/atom = 811.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.477206659865, Press = -6.88216815015389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -1573834.6 -68247.926 -1581736.5 -68590.586 331.40866 331.40866 47441.165 47441.165 -17605.674 -17838.949 74000 -1573958.9 -68253.316 -1581771.9 -68592.122 327.68002 327.68002 47436.478 47436.478 -21965.542 -22256.585 Loop time of 2800.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 777.928 hours/ns, 0.357 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1890.5 | 1890.5 | 1890.5 | 0.0 | 67.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44997 | 0.44997 | 0.44997 | 0.0 | 0.02 Output | 0.0089068 | 0.0089068 | 0.0089068 | 0.0 | 0.00 Modify | 909.46 | 909.46 | 909.46 | 0.0 | 32.47 Other | | 0.1006 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48735e+06 ave 6.48735e+06 max 6.48735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487346 Ave neighs/atom = 810.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.467215541711, Press = -6.94862130437295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -1573958.9 -68253.316 -1581771.9 -68592.122 327.68002 327.68002 47436.478 47436.478 -21965.542 -22256.585 75000 -1573938.7 -68252.443 -1581955.1 -68600.064 336.20637 336.20637 47441.243 47441.243 -10521.395 -10660.804 Loop time of 2818.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 783.017 hours/ns, 0.355 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1908.1 | 1908.1 | 1908.1 | 0.0 | 67.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44241 | 0.44241 | 0.44241 | 0.0 | 0.02 Output | 0.004364 | 0.004364 | 0.004364 | 0.0 | 0.00 Modify | 910.11 | 910.11 | 910.11 | 0.0 | 32.29 Other | | 0.1803 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48812e+06 ave 6.48812e+06 max 6.48812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488124 Ave neighs/atom = 811.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.458815705716, Press = -0.837305553384795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -1573938.7 -68252.443 -1581955.1 -68600.064 336.20637 336.20637 47441.243 47441.243 -10521.395 -10660.804 76000 -1573984.3 -68254.42 -1581832.3 -68594.74 329.14475 329.14475 47442.872 47442.872 -5431.5046 -5503.472 Loop time of 2842.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 789.527 hours/ns, 0.352 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1925.7 | 1925.7 | 1925.7 | 0.0 | 67.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4217 | 0.4217 | 0.4217 | 0.0 | 0.01 Output | 0.006995 | 0.006995 | 0.006995 | 0.0 | 0.00 Modify | 916.03 | 916.03 | 916.03 | 0.0 | 32.23 Other | | 0.09915 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48713e+06 ave 6.48713e+06 max 6.48713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487129 Ave neighs/atom = 810.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.437375362838, Press = -9.32697881316319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -1573984.3 -68254.42 -1581832.3 -68594.74 329.14475 329.14475 47442.872 47442.872 -5431.5046 -5503.472 77000 -1573979.7 -68254.221 -1581876.5 -68596.656 331.19059 331.19059 47430.902 47430.902 -7924.1439 -8029.1388 Loop time of 2847.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 790.937 hours/ns, 0.351 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1930.4 | 1930.4 | 1930.4 | 0.0 | 67.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38357 | 0.38357 | 0.38357 | 0.0 | 0.01 Output | 0.005209 | 0.005209 | 0.005209 | 0.0 | 0.00 Modify | 916.42 | 916.42 | 916.42 | 0.0 | 32.18 Other | | 0.1616 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48735e+06 ave 6.48735e+06 max 6.48735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487346 Ave neighs/atom = 810.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.403964655154, Press = -7.88730951526331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -1573979.7 -68254.221 -1581876.5 -68596.656 331.19059 331.19059 47430.902 47430.902 -7924.1439 -8029.1388 78000 -1573991.7 -68254.738 -1581881.5 -68596.873 330.9 330.9 47436.039 47436.039 -8564.7973 -8678.2808 Loop time of 2850.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 791.738 hours/ns, 0.351 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1933.2 | 1933.2 | 1933.2 | 0.0 | 67.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4322 | 0.4322 | 0.4322 | 0.0 | 0.02 Output | 0.0068951 | 0.0068951 | 0.0068951 | 0.0 | 0.00 Modify | 916.45 | 916.45 | 916.45 | 0.0 | 32.15 Other | | 0.1853 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48905e+06 ave 6.48905e+06 max 6.48905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489053 Ave neighs/atom = 811.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.385416132818, Press = -23.3418594767556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -1573991.7 -68254.738 -1581881.5 -68596.873 330.9 330.9 47436.039 47436.039 -8564.7973 -8678.2808 79000 -1573822.3 -68247.392 -1581848 -68595.423 336.60296 336.60296 47433.21 47433.21 -21266.931 -21548.718 Loop time of 2846.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 790.756 hours/ns, 0.351 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1924.8 | 1924.8 | 1924.8 | 0.0 | 67.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38947 | 0.38947 | 0.38947 | 0.0 | 0.01 Output | 0.0081391 | 0.0081391 | 0.0081391 | 0.0 | 0.00 Modify | 921.38 | 921.38 | 921.38 | 0.0 | 32.37 Other | | 0.1653 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48852e+06 ave 6.48852e+06 max 6.48852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488516 Ave neighs/atom = 811.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.380230959131, Press = -25.9374946375691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -1573822.3 -68247.392 -1581848 -68595.423 336.60296 336.60296 47433.21 47433.21 -21266.931 -21548.718 80000 -1573826.1 -68247.56 -1581873.8 -68596.539 337.5201 337.5201 47439.703 47439.703 -43313.75 -43887.657 Loop time of 2577.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 715.971 hours/ns, 0.388 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1730.8 | 1730.8 | 1730.8 | 0.0 | 67.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30621 | 0.30621 | 0.30621 | 0.0 | 0.01 Output | 0.0039022 | 0.0039022 | 0.0039022 | 0.0 | 0.00 Modify | 846.23 | 846.23 | 846.23 | 0.0 | 32.83 Other | | 0.109 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488682 Ave neighs/atom = 811.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.410348622108, Press = -37.155015549168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -1573826.1 -68247.56 -1581873.8 -68596.539 337.5201 337.5201 47439.703 47439.703 -43313.75 -43887.657 81000 -1573839.2 -68248.128 -1581720.2 -68589.878 330.5275 330.5275 47429.514 47429.514 -5138.5472 -5206.6329 Loop time of 2365.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 657.144 hours/ns, 0.423 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1567.1 | 1567.1 | 1567.1 | 0.0 | 66.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31702 | 0.31702 | 0.31702 | 0.0 | 0.01 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 798.22 | 798.22 | 798.22 | 0.0 | 33.74 Other | | 0.07771 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48818e+06 ave 6.48818e+06 max 6.48818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488178 Ave neighs/atom = 811.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.423602437725, Press = -43.0784393993773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -1573839.2 -68248.128 -1581720.2 -68589.878 330.5275 330.5275 47429.514 47429.514 -5138.5472 -5206.6329 82000 -1573806.3 -68246.701 -1581775.1 -68592.26 334.21209 334.21209 47439.648 47439.648 9200.086 9321.9871 Loop time of 2377.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.293 hours/ns, 0.421 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1579.9 | 1579.9 | 1579.9 | 0.0 | 66.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31441 | 0.31441 | 0.31441 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 796.76 | 796.76 | 796.76 | 0.0 | 33.52 Other | | 0.06607 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48934e+06 ave 6.48934e+06 max 6.48934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489335 Ave neighs/atom = 811.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.439637433071, Press = -52.6026848084459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -1573806.3 -68246.701 -1581775.1 -68592.26 334.21209 334.21209 47439.648 47439.648 9200.086 9321.9871 83000 -1573964.4 -68253.556 -1581861.7 -68596.013 331.2124 331.2124 47433.256 47433.256 1480.6751 1500.294 Loop time of 2393.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 664.830 hours/ns, 0.418 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1589.9 | 1589.9 | 1589.9 | 0.0 | 66.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36384 | 0.36384 | 0.36384 | 0.0 | 0.02 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 803.02 | 803.02 | 803.02 | 0.0 | 33.55 Other | | 0.07709 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48841e+06 ave 6.48841e+06 max 6.48841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488413 Ave neighs/atom = 811.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.447618269489, Press = -46.4768287092879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -1573964.4 -68253.556 -1581861.7 -68596.013 331.2124 331.2124 47433.256 47433.256 1480.6751 1500.2941 84000 -1574097.7 -68259.337 -1581897.2 -68597.556 327.11296 327.11296 47438.175 47438.175 2609.3719 2643.9461 Loop time of 2386.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.002 hours/ns, 0.419 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1584.1 | 1584.1 | 1584.1 | 0.0 | 66.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33108 | 0.33108 | 0.33108 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 802.26 | 802.26 | 802.26 | 0.0 | 33.61 Other | | 0.09169 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48854e+06 ave 6.48854e+06 max 6.48854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488543 Ave neighs/atom = 811.068 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.420880038142, Press = -38.9446708884015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -1574097.7 -68259.337 -1581897.2 -68597.556 327.11296 327.11296 47438.175 47438.175 2609.3719 2643.9461 85000 -1574004.4 -68255.29 -1581949 -68599.802 333.19921 333.19921 47430.875 47430.875 -1509.7568 -1529.761 Loop time of 2387.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.116 hours/ns, 0.419 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1582.2 | 1582.2 | 1582.2 | 0.0 | 66.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37903 | 0.37903 | 0.37903 | 0.0 | 0.02 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 804.55 | 804.55 | 804.55 | 0.0 | 33.70 Other | | 0.06458 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48849e+06 ave 6.48849e+06 max 6.48849e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488486 Ave neighs/atom = 811.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.398073023317, Press = -44.9972484299961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -1574004.4 -68255.29 -1581949 -68599.802 333.19921 333.19921 47430.875 47430.875 -1509.7568 -1529.761 86000 -1573873 -68249.594 -1581847.6 -68595.405 334.45561 334.45561 47430.747 47430.747 31576.188 31994.572 Loop time of 2406.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 668.533 hours/ns, 0.416 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1595.8 | 1595.8 | 1595.8 | 0.0 | 66.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34609 | 0.34609 | 0.34609 | 0.0 | 0.01 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 810.48 | 810.48 | 810.48 | 0.0 | 33.68 Other | | 0.07669 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48902e+06 ave 6.48902e+06 max 6.48902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489020 Ave neighs/atom = 811.128 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.390470920498, Press = -46.9149091978095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -1573873 -68249.594 -1581847.6 -68595.405 334.45561 334.45561 47430.747 47430.747 31576.188 31994.572 87000 -1573818.2 -68247.217 -1581829.6 -68594.622 335.99693 335.99693 47432.737 47432.737 2434.7143 2466.9743 Loop time of 2391.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 664.325 hours/ns, 0.418 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1586.3 | 1586.3 | 1586.3 | 0.0 | 66.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3689 | 0.3689 | 0.3689 | 0.0 | 0.02 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 804.88 | 804.88 | 804.88 | 0.0 | 33.65 Other | | 0.06486 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48962e+06 ave 6.48962e+06 max 6.48962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489623 Ave neighs/atom = 811.203 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.411234859898, Press = -38.9853262341212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -1573818.2 -68247.217 -1581829.6 -68594.622 335.99693 335.99693 47432.737 47432.737 2434.7143 2466.9743 88000 -1573814.4 -68247.053 -1581754.6 -68591.371 333.0116 333.0116 47416.599 47416.599 34397.984 34853.757 Loop time of 2366.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 657.482 hours/ns, 0.422 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1571.1 | 1571.1 | 1571.1 | 0.0 | 66.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34524 | 0.34524 | 0.34524 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 795.43 | 795.43 | 795.43 | 0.0 | 33.61 Other | | 0.06483 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48909e+06 ave 6.48909e+06 max 6.48909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489087 Ave neighs/atom = 811.136 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.413374852231, Press = -41.2374168549625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -1573814.4 -68247.053 -1581754.6 -68591.371 333.0116 333.0116 47416.599 47416.599 34397.984 34853.757 89000 -1573897.6 -68250.661 -1581806.5 -68593.621 331.6986 331.6986 47435.529 47435.529 923.98256 936.22533 Loop time of 2411.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 669.854 hours/ns, 0.415 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1598.3 | 1598.3 | 1598.3 | 0.0 | 66.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3591 | 0.3591 | 0.3591 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 812.72 | 812.72 | 812.72 | 0.0 | 33.70 Other | | 0.06574 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49104e+06 ave 6.49104e+06 max 6.49104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491037 Ave neighs/atom = 811.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.429319302231, Press = -51.2700906633161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -1573897.6 -68250.661 -1581806.5 -68593.621 331.6986 331.6986 47435.529 47435.529 923.98257 936.22534 90000 -1573751.6 -68244.328 -1581728.4 -68590.235 334.54884 334.54884 47448.788 47448.788 -25344.333 -25680.145 Loop time of 2404.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 667.904 hours/ns, 0.416 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1591.3 | 1591.3 | 1591.3 | 0.0 | 66.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33273 | 0.33273 | 0.33273 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 812.8 | 812.8 | 812.8 | 0.0 | 33.80 Other | | 0.07306 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48822e+06 ave 6.48822e+06 max 6.48822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488223 Ave neighs/atom = 811.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.438747254692, Press = -54.6929301997101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -1573751.6 -68244.328 -1581728.4 -68590.235 334.54884 334.54884 47448.788 47448.788 -25344.333 -25680.145 91000 -1573867.7 -68249.363 -1581722.9 -68589.997 329.44801 329.44801 47429.726 47429.726 48742.055 49387.887 Loop time of 2423.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 673.092 hours/ns, 0.413 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1603.4 | 1603.4 | 1603.4 | 0.0 | 66.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29112 | 0.29112 | 0.29112 | 0.0 | 0.01 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 819.4 | 819.4 | 819.4 | 0.0 | 33.82 Other | | 0.07792 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48648e+06 ave 6.48648e+06 max 6.48648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486478 Ave neighs/atom = 810.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.455125623137, Press = -71.3743370666305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -1573867.7 -68249.363 -1581722.9 -68589.997 329.44801 329.44801 47429.726 47429.726 48742.055 49387.887 92000 -1573895.7 -68250.576 -1581721.3 -68589.926 328.207 328.207 47425.747 47425.747 15668.697 15876.307 Loop time of 2291.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 636.630 hours/ns, 0.436 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1520.2 | 1520.2 | 1520.2 | 0.0 | 66.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26557 | 0.26557 | 0.26557 | 0.0 | 0.01 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 771.36 | 771.36 | 771.36 | 0.0 | 33.66 Other | | 0.07675 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48958e+06 ave 6.48958e+06 max 6.48958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489578 Ave neighs/atom = 811.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.443993164579, Press = -59.1262087362113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -1573895.7 -68250.576 -1581721.3 -68589.926 328.207 328.207 47425.747 47425.747 15668.697 15876.307 93000 -1573931.4 -68252.126 -1581870.7 -68596.406 332.97455 332.97455 47424.213 47424.213 -19912.938 -20176.785 Loop time of 2397.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 665.907 hours/ns, 0.417 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1582.2 | 1582.2 | 1582.2 | 0.0 | 66.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31302 | 0.31302 | 0.31302 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 814.67 | 814.67 | 814.67 | 0.0 | 33.98 Other | | 0.08576 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49e+06 ave 6.49e+06 max 6.49e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489995 Ave neighs/atom = 811.249 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.449416467658, Press = -69.6664075099457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -1573931.4 -68252.126 -1581870.7 -68596.406 332.97455 332.97455 47424.213 47424.213 -19912.938 -20176.785 94000 -1573860.9 -68249.069 -1581847.5 -68595.4 334.95918 334.95918 47427.066 47427.066 24301.836 24623.836 Loop time of 2451.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 680.871 hours/ns, 0.408 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1619.6 | 1619.6 | 1619.6 | 0.0 | 66.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33311 | 0.33311 | 0.33311 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 831.17 | 831.17 | 831.17 | 0.0 | 33.91 Other | | 0.0732 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4897e+06 ave 6.4897e+06 max 6.4897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489702 Ave neighs/atom = 811.213 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.456465120874, Press = -68.7078245883428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -1573860.9 -68249.069 -1581847.5 -68595.4 334.95918 334.95918 47427.066 47427.066 24301.836 24623.836 95000 -1573941.6 -68252.569 -1581886 -68597.069 333.18775 333.18775 47436.191 47436.191 -23559.01 -23871.167 Loop time of 2435.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 676.563 hours/ns, 0.411 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1613.6 | 1613.6 | 1613.6 | 0.0 | 66.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27805 | 0.27805 | 0.27805 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 821.73 | 821.73 | 821.73 | 0.0 | 33.74 Other | | 0.06549 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48952e+06 ave 6.48952e+06 max 6.48952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489523 Ave neighs/atom = 811.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.453944473908, Press = -64.7086605072205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -1573941.6 -68252.569 -1581886 -68597.069 333.18775 333.18775 47436.191 47436.191 -23559.01 -23871.167 96000 -1573980.9 -68254.272 -1581851 -68595.551 330.07166 330.07166 47435.493 47435.493 -21750.109 -22038.298 Loop time of 2478.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 688.426 hours/ns, 0.403 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1642.6 | 1642.6 | 1642.6 | 0.0 | 66.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29301 | 0.29301 | 0.29301 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 835.35 | 835.35 | 835.35 | 0.0 | 33.71 Other | | 0.06613 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48804e+06 ave 6.48804e+06 max 6.48804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488040 Ave neighs/atom = 811.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.450671429359, Press = -66.0786479404749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -1573980.9 -68254.272 -1581851 -68595.551 330.07166 330.07166 47435.493 47435.493 -21750.109 -22038.298 97000 -1573998.4 -68255.032 -1581907.2 -68597.987 331.69388 331.69388 47433.722 47433.722 -950.81264 -963.4109 Loop time of 2493.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 692.576 hours/ns, 0.401 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1648.7 | 1648.7 | 1648.7 | 0.0 | 66.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31413 | 0.31413 | 0.31413 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 844.23 | 844.23 | 844.23 | 0.0 | 33.86 Other | | 0.07808 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48886e+06 ave 6.48886e+06 max 6.48886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488856 Ave neighs/atom = 811.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.436646174914, Press = -51.0372315621984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -1573998.4 -68255.032 -1581907.2 -68597.987 331.69388 331.69388 47433.722 47433.722 -950.81263 -963.4109 98000 -1573851.9 -68248.677 -1581770.8 -68592.072 332.11905 332.11905 47427.686 47427.686 32223.348 32650.307 Loop time of 2459.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 683.105 hours/ns, 0.407 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1624 | 1624 | 1624 | 0.0 | 66.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31276 | 0.31276 | 0.31276 | 0.0 | 0.01 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 834.8 | 834.8 | 834.8 | 0.0 | 33.95 Other | | 0.0777 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48874e+06 ave 6.48874e+06 max 6.48874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488743 Ave neighs/atom = 811.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.43183338343, Press = -48.0709493637782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -1573851.9 -68248.677 -1581770.8 -68592.072 332.11905 332.11905 47427.686 47427.686 32223.348 32650.307 99000 -1573856.1 -68248.859 -1581831 -68594.685 334.4702 334.4702 47430.883 47430.883 -7956.1364 -8061.5552 Loop time of 2499.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 694.211 hours/ns, 0.400 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1655.4 | 1655.4 | 1655.4 | 0.0 | 66.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30441 | 0.30441 | 0.30441 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 843.36 | 843.36 | 843.36 | 0.0 | 33.75 Other | | 0.07807 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48942e+06 ave 6.48942e+06 max 6.48942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489420 Ave neighs/atom = 811.178 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.431935762325, Press = -49.7584434733794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -1573856.1 -68248.859 -1581831 -68594.685 334.4702 334.4702 47430.883 47430.883 -7956.1364 -8061.5552 100000 -1573792.1 -68246.085 -1581732.4 -68590.409 333.01676 333.01676 47434.055 47434.055 13781.332 13963.934 Loop time of 2489.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 691.661 hours/ns, 0.402 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1652.7 | 1652.7 | 1652.7 | 0.0 | 66.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30126 | 0.30126 | 0.30126 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 836.9 | 836.9 | 836.9 | 0.0 | 33.61 Other | | 0.06518 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48915e+06 ave 6.48915e+06 max 6.48915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489153 Ave neighs/atom = 811.144 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.442948021536, Press = -44.0107370624558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -1573792.1 -68246.085 -1581732.4 -68590.409 333.01676 333.01676 47434.055 47434.055 13781.332 13963.934 101000 -1573925.5 -68251.868 -1581801.2 -68593.39 330.30792 330.30792 47432.078 47432.078 6206.5321 6288.7687 Loop time of 2503.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 695.425 hours/ns, 0.399 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1660.3 | 1660.3 | 1660.3 | 0.0 | 66.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34402 | 0.34402 | 0.34402 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 842.79 | 842.79 | 842.79 | 0.0 | 33.66 Other | | 0.06715 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48884e+06 ave 6.48884e+06 max 6.48884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488838 Ave neighs/atom = 811.105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.457718782405, Press = -43.0809971288516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -1573925.5 -68251.868 -1581801.2 -68593.39 330.30792 330.30792 47432.078 47432.078 6206.5321 6288.7687 102000 -1574000.9 -68255.14 -1581851.3 -68595.566 329.24777 329.24777 47429.724 47429.724 2604.6027 2639.1137 Loop time of 2495.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 693.279 hours/ns, 0.401 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1653.8 | 1653.8 | 1653.8 | 0.0 | 66.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28968 | 0.28968 | 0.28968 | 0.0 | 0.01 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 841.65 | 841.65 | 841.65 | 0.0 | 33.72 Other | | 0.06886 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48931e+06 ave 6.48931e+06 max 6.48931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489308 Ave neighs/atom = 811.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.440759232736, Press = -55.6744601543246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -1574000.9 -68255.14 -1581851.3 -68595.566 329.24777 329.24777 47429.724 47429.724 2604.6027 2639.1137 103000 -1573932.1 -68252.155 -1581840.5 -68595.097 331.68088 331.68088 47425.783 47425.783 14154.967 14342.52 Loop time of 2495.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 693.060 hours/ns, 0.401 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1648 | 1648 | 1648 | 0.0 | 66.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30706 | 0.30706 | 0.30706 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 846.6 | 846.6 | 846.6 | 0.0 | 33.93 Other | | 0.09601 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48917e+06 ave 6.48917e+06 max 6.48917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489174 Ave neighs/atom = 811.147 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.429370334336, Press = -44.8820287424093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -1573932.1 -68252.155 -1581840.5 -68595.097 331.68088 331.68088 47425.783 47425.783 14154.967 14342.52 104000 -1573843 -68248.291 -1581666.2 -68587.535 328.10484 328.10484 47441.765 47441.765 -12615.734 -12782.892 Loop time of 2523.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 700.881 hours/ns, 0.396 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1668.2 | 1668.2 | 1668.2 | 0.0 | 66.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30217 | 0.30217 | 0.30217 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 854.59 | 854.59 | 854.59 | 0.0 | 33.87 Other | | 0.06583 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48974e+06 ave 6.48974e+06 max 6.48974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489736 Ave neighs/atom = 811.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.433816216439, Press = -35.8929937555463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -1573843 -68248.291 -1581666.2 -68587.535 328.10484 328.10484 47441.765 47441.765 -12615.734 -12782.892 105000 -1574174.9 -68262.685 -1581849.9 -68595.504 321.88993 321.88993 47435.919 47435.919 9736.6434 9865.654 Loop time of 2521.58 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 700.440 hours/ns, 0.397 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1667.9 | 1667.9 | 1667.9 | 0.0 | 66.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3452 | 0.3452 | 0.3452 | 0.0 | 0.01 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 853.25 | 853.25 | 853.25 | 0.0 | 33.84 Other | | 0.08384 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48759e+06 ave 6.48759e+06 max 6.48759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487592 Ave neighs/atom = 810.949 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.428686080101, Press = -43.4096465932587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -1574174.9 -68262.685 -1581849.9 -68595.504 321.88993 321.88993 47435.919 47435.919 9736.6434 9865.654 106000 -1573997.1 -68254.973 -1581921.7 -68598.615 332.35836 332.35836 47431.494 47431.494 -10836.516 -10980.1 Loop time of 2534.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 704.036 hours/ns, 0.395 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1676.1 | 1676.1 | 1676.1 | 0.0 | 66.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30876 | 0.30876 | 0.30876 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 858.01 | 858.01 | 858.01 | 0.0 | 33.85 Other | | 0.07175 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48805e+06 ave 6.48805e+06 max 6.48805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488049 Ave neighs/atom = 811.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.407884206354, Press = -44.5759826284185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -1573997.1 -68254.973 -1581921.7 -68598.615 332.35836 332.35836 47431.494 47431.494 -10836.516 -10980.1 107000 -1573799.5 -68246.403 -1581872 -68596.462 338.56399 338.56399 47440.492 47440.492 -14978.286 -15176.749 Loop time of 2535.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 704.376 hours/ns, 0.394 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1674.3 | 1674.3 | 1674.3 | 0.0 | 66.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.348 | 0.348 | 0.348 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 861.04 | 861.04 | 861.04 | 0.0 | 33.96 Other | | 0.08041 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48861e+06 ave 6.48861e+06 max 6.48861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488606 Ave neighs/atom = 811.076 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.407053831989, Press = -48.9543463690244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -1573799.5 -68246.403 -1581872 -68596.462 338.56399 338.56399 47440.492 47440.492 -14978.286 -15176.749 108000 -1573766.8 -68244.986 -1581729.4 -68590.276 333.95251 333.95251 47439.138 47439.138 12773.436 12942.684 Loop time of 2562.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 711.789 hours/ns, 0.390 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1693.3 | 1693.3 | 1693.3 | 0.0 | 66.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31691 | 0.31691 | 0.31691 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 868.75 | 868.75 | 868.75 | 0.0 | 33.90 Other | | 0.09255 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48791e+06 ave 6.48791e+06 max 6.48791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487914 Ave neighs/atom = 810.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.428842580124, Press = -53.8735151921075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -1573766.8 -68244.986 -1581729.4 -68590.276 333.95251 333.95251 47439.138 47439.138 12773.436 12942.684 109000 -1573832.9 -68247.854 -1581799.8 -68593.331 334.13273 334.13273 47437.732 47437.732 4015.2484 4068.4504 Loop time of 2598.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 721.812 hours/ns, 0.385 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1717.2 | 1717.2 | 1717.2 | 0.0 | 66.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31884 | 0.31884 | 0.31884 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 880.85 | 880.85 | 880.85 | 0.0 | 33.90 Other | | 0.1124 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48775e+06 ave 6.48775e+06 max 6.48775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487753 Ave neighs/atom = 810.969 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.438781596614, Press = -61.9312822121553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -1573832.9 -68247.854 -1581799.8 -68593.331 334.13273 334.13273 47437.732 47437.732 4015.2484 4068.4504 110000 -1573885.1 -68250.115 -1581713.4 -68589.586 328.32327 328.32327 47433.12 47433.12 3066.7173 3107.3513 Loop time of 2579.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 716.457 hours/ns, 0.388 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1703 | 1703 | 1703 | 0.0 | 66.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29901 | 0.29901 | 0.29901 | 0.0 | 0.01 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 875.88 | 875.88 | 875.88 | 0.0 | 33.96 Other | | 0.07764 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48818e+06 ave 6.48818e+06 max 6.48818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488178 Ave neighs/atom = 811.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.435995943491, Press = -53.9938556499947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -1573885.1 -68250.115 -1581713.4 -68589.586 328.32327 328.32327 47433.12 47433.12 3066.7173 3107.3513 111000 -1573829.6 -68247.709 -1581844.5 -68595.27 336.14876 336.14876 47442.348 47442.348 -25471.042 -25808.533 Loop time of 2604.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 723.468 hours/ns, 0.384 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1722.1 | 1722.1 | 1722.1 | 0.0 | 66.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34885 | 0.34885 | 0.34885 | 0.0 | 0.01 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 881.9 | 881.9 | 881.9 | 0.0 | 33.86 Other | | 0.1187 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48871e+06 ave 6.48871e+06 max 6.48871e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488709 Ave neighs/atom = 811.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.444421559555, Press = -54.3937782691367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -1573829.6 -68247.709 -1581844.5 -68595.27 336.14876 336.14876 47442.348 47442.348 -25471.042 -25808.533 112000 -1573972.8 -68253.919 -1581748.3 -68591.099 326.10806 326.10806 47419.146 47419.146 37484.723 37981.396 Loop time of 2550.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 708.555 hours/ns, 0.392 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1686.9 | 1686.9 | 1686.9 | 0.0 | 66.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31594 | 0.31594 | 0.31594 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 863.48 | 863.48 | 863.48 | 0.0 | 33.85 Other | | 0.09324 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48693e+06 ave 6.48693e+06 max 6.48693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486931 Ave neighs/atom = 810.866 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.444208527787, Press = -44.0385939981923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -1573972.8 -68253.919 -1581748.3 -68591.099 326.10806 326.10806 47419.146 47419.146 37484.723 37981.396 113000 -1573916.4 -68251.476 -1581870 -68596.375 333.57389 333.57389 47423.171 47423.171 18885.939 19136.177 Loop time of 2582.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 717.294 hours/ns, 0.387 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1702.5 | 1702.5 | 1702.5 | 0.0 | 65.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33428 | 0.33428 | 0.33428 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 879.32 | 879.32 | 879.32 | 0.0 | 34.05 Other | | 0.09282 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49038e+06 ave 6.49038e+06 max 6.49038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490376 Ave neighs/atom = 811.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.446508936164, Press = -45.52001079675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -1573916.4 -68251.476 -1581870 -68596.375 333.57389 333.57389 47423.171 47423.171 18885.939 19136.177 114000 -1573974.5 -68253.992 -1581935 -68599.192 333.86508 333.86508 47425.931 47425.931 -33779.94 -34227.524 Loop time of 2627.58 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 729.884 hours/ns, 0.381 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1731.2 | 1731.2 | 1731.2 | 0.0 | 65.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35899 | 0.35899 | 0.35899 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 895.99 | 895.99 | 895.99 | 0.0 | 34.10 Other | | 0.06802 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49029e+06 ave 6.49029e+06 max 6.49029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490291 Ave neighs/atom = 811.286 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.441167178392, Press = -39.788627053392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -1573974.5 -68253.992 -1581935 -68599.192 333.86508 333.86508 47425.931 47425.931 -33779.94 -34227.524 115000 -1574001.6 -68255.171 -1581918.1 -68598.459 332.01623 332.01623 47424.623 47424.623 27092.922 27451.903 Loop time of 2632.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 731.121 hours/ns, 0.380 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1737.4 | 1737.4 | 1737.4 | 0.0 | 66.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29647 | 0.29647 | 0.29647 | 0.0 | 0.01 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 894.29 | 894.29 | 894.29 | 0.0 | 33.98 Other | | 0.08051 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48996e+06 ave 6.48996e+06 max 6.48996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489956 Ave neighs/atom = 811.245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.436443158682, Press = -43.2341312716654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -1574001.6 -68255.171 -1581918.1 -68598.459 332.01623 332.01623 47424.623 47424.623 27092.922 27451.904 116000 -1574016.1 -68255.798 -1581947.3 -68599.729 332.63744 332.63744 47429.132 47429.132 -2003.152 -2029.6938 Loop time of 2653.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 737.028 hours/ns, 0.377 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1754.3 | 1754.3 | 1754.3 | 0.0 | 66.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2825 | 0.2825 | 0.2825 | 0.0 | 0.01 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 898.68 | 898.68 | 898.68 | 0.0 | 33.87 Other | | 0.0807 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48988e+06 ave 6.48988e+06 max 6.48988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489883 Ave neighs/atom = 811.235 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.433548324543, Press = -41.3604801053171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -1574016.1 -68255.798 -1581947.3 -68599.729 332.63744 332.63744 47429.132 47429.132 -2003.152 -2029.6938 117000 -1573955.7 -68253.178 -1581874.4 -68596.565 332.11029 332.11029 47433.043 47433.043 -10212.143 -10347.453 Loop time of 2584.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 717.893 hours/ns, 0.387 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1710.9 | 1710.9 | 1710.9 | 0.0 | 66.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33417 | 0.33417 | 0.33417 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 873.09 | 873.09 | 873.09 | 0.0 | 33.78 Other | | 0.06803 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48938e+06 ave 6.48938e+06 max 6.48938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489379 Ave neighs/atom = 811.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.42598650309, Press = -46.4218639894653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -1573955.7 -68253.178 -1581874.4 -68596.565 332.11029 332.11029 47433.043 47433.043 -10212.143 -10347.453 118000 -1573979.6 -68254.213 -1581849.9 -68595.504 330.0843 330.0843 47437.007 47437.007 -8944.5092 -9063.024 Loop time of 2648.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 735.673 hours/ns, 0.378 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1754.4 | 1754.4 | 1754.4 | 0.0 | 66.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33135 | 0.33135 | 0.33135 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 893.56 | 893.56 | 893.56 | 0.0 | 33.74 Other | | 0.08076 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48879e+06 ave 6.48879e+06 max 6.48879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488791 Ave neighs/atom = 811.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.419896345472, Press = -40.2968627935038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -1573979.6 -68254.213 -1581849.9 -68595.504 330.0843 330.0843 47437.007 47437.007 -8944.5092 -9063.024 119000 -1573920.9 -68251.671 -1581798.3 -68593.265 330.37661 330.37661 47448.466 47448.466 -689.08327 -698.21363 Loop time of 2663.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 739.821 hours/ns, 0.375 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1755.9 | 1755.9 | 1755.9 | 0.0 | 65.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3166 | 0.3166 | 0.3166 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 907.06 | 907.06 | 907.06 | 0.0 | 34.06 Other | | 0.06802 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48835e+06 ave 6.48835e+06 max 6.48835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488348 Ave neighs/atom = 811.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.416553374704, Press = -33.7738235225609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -1573920.9 -68251.671 -1581798.3 -68593.265 330.37661 330.37661 47448.466 47448.466 -689.08327 -698.21362 120000 -1573945.9 -68252.755 -1581803.8 -68593.506 329.56153 329.56153 47433.233 47433.233 -3721.7319 -3771.0449 Loop time of 2694.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 748.542 hours/ns, 0.371 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1777 | 1777 | 1777 | 0.0 | 65.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3055 | 0.3055 | 0.3055 | 0.0 | 0.01 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 917.35 | 917.35 | 917.35 | 0.0 | 34.04 Other | | 0.06809 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48719e+06 ave 6.48719e+06 max 6.48719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487187 Ave neighs/atom = 810.898 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.422742938883, Press = -42.3163796725116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -1573945.9 -68252.755 -1581803.8 -68593.506 329.56153 329.56153 47433.233 47433.233 -3721.7319 -3771.0449 121000 -1573875.4 -68249.698 -1581922.4 -68598.648 337.49131 337.49131 47437.165 47437.165 21422.149 21705.993 Loop time of 2669.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 741.402 hours/ns, 0.375 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1760.3 | 1760.3 | 1760.3 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32778 | 0.32778 | 0.32778 | 0.0 | 0.01 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 908.34 | 908.34 | 908.34 | 0.0 | 34.03 Other | | 0.06861 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488675 Ave neighs/atom = 811.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.41976549425, Press = -53.9777339793591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -1573875.4 -68249.698 -1581922.4 -68598.648 337.49131 337.49131 47437.165 47437.165 21422.149 21705.993 122000 -1573950.4 -68252.95 -1581794.2 -68593.086 328.96726 328.96726 47430.807 47430.807 40041.458 40572.008 Loop time of 2729.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 758.330 hours/ns, 0.366 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1799.3 | 1799.3 | 1799.3 | 0.0 | 65.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33093 | 0.33093 | 0.33093 | 0.0 | 0.01 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 930.28 | 930.28 | 930.28 | 0.0 | 34.08 Other | | 0.11 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48784e+06 ave 6.48784e+06 max 6.48784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487835 Ave neighs/atom = 810.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.422685919468, Press = -49.5959330014726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -1573950.4 -68252.95 -1581794.2 -68593.086 328.96726 328.96726 47430.807 47430.807 40041.458 40572.008 123000 -1573827 -68247.599 -1581739.9 -68590.731 331.86484 331.86484 47431.332 47431.332 26167.387 26514.105 Loop time of 2690.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 747.395 hours/ns, 0.372 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1777.5 | 1777.5 | 1777.5 | 0.0 | 66.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32214 | 0.32214 | 0.32214 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 912.73 | 912.73 | 912.73 | 0.0 | 33.92 Other | | 0.06836 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48936e+06 ave 6.48936e+06 max 6.48936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489359 Ave neighs/atom = 811.17 Neighbor list builds = 0 Dangerous builds = 0 if "${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 2698.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 749.519 hours/ns, 0.371 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 | 1780.7 | 1780.7 | 1780.7 | 0.0 | 65.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33208 | 0.33208 | 0.33208 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 917.2 | 917.2 | 917.2 | 0.0 | 33.99 Other | | 0.07649 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 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