# 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 ${latticeconst_converted} lattice diamond 3.61883725970984 Lattice spacing in x,y,z = 3.61884 3.61884 3.61884 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1884 36.1884 36.1884) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.00100493 secs variable mass_converted equal 12.0107*${_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-XXXXXXM87vxq/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXM87vxq/ffield.reax.V_O_C_H C Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXM87vxq/ffield.reax.V_O_C_H with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47392.2316391926 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47392.2316391926/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47392.2316391926/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47392.2316391926/(1*1*${_u_distance}) variable V0_metal equal 47392.2316391926/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47392.2316391926*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47392.2316391926 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1000 timestep ${timestep_converted} timestep 1 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 -1585494.9 -68753.568 -1592007.8 -69035.992 273.15 273.15 47392.232 47392.232 6282.5969 6365.8413 1000 -1576450.4 -68361.358 -1583368.2 -68661.345 290.13609 290.13609 47408.259 47408.259 -24062.627 -24381.457 Loop time of 2625.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 729.186 hours/ns, 0.381 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1829.3 | 1829.3 | 1829.3 | 0.0 | 69.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38668 | 0.38668 | 0.38668 | 0.0 | 0.01 Output | 0.024332 | 0.024332 | 0.024332 | 0.0 | 0.00 Modify | 795.18 | 795.18 | 795.18 | 0.0 | 30.29 Other | | 0.2222 | | | 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: 6.42028e+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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1576450.4 -68361.358 -1583368.2 -68661.345 290.13609 290.13609 47408.259 47408.259 -24062.627 -24381.457 2000 -1576981.3 -68384.38 -1583556.4 -68669.505 275.76219 275.76219 47401.088 47401.088 17563.856 17796.577 Loop time of 2735.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 759.888 hours/ns, 0.366 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1952.3 | 1952.3 | 1952.3 | 0.0 | 71.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35886 | 0.35886 | 0.35886 | 0.0 | 0.01 Output | 0.037179 | 0.037179 | 0.037179 | 0.0 | 0.00 Modify | 782.75 | 782.75 | 782.75 | 0.0 | 28.61 Other | | 0.1682 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49288e+06 ave 6.49288e+06 max 6.49288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492885 Ave neighs/atom = 811.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1576981.3 -68384.38 -1583556.4 -68669.505 275.76219 275.76219 47401.088 47401.088 17563.856 17796.577 3000 -1576872.9 -68379.679 -1583453.7 -68665.049 275.99958 275.99958 47403.047 47403.047 15163.662 15364.581 Loop time of 2745.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 762.631 hours/ns, 0.364 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1956.3 | 1956.3 | 1956.3 | 0.0 | 71.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33924 | 0.33924 | 0.33924 | 0.0 | 0.01 Output | 0.0063219 | 0.0063219 | 0.0063219 | 0.0 | 0.00 Modify | 788.71 | 788.71 | 788.71 | 0.0 | 28.73 Other | | 0.1614 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4935e+06 ave 6.4935e+06 max 6.4935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493502 Ave neighs/atom = 811.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1576872.9 -68379.679 -1583453.7 -68665.049 275.99958 275.99958 47403.047 47403.047 15163.663 15364.581 4000 -1576552.3 -68365.776 -1583408.1 -68663.075 287.53605 287.53605 47406.648 47406.648 -19974.484 -20239.146 Loop time of 25076 on 1 procs for 1000 steps with 8000 atoms Performance: 0.003 ns/day, 6965.543 hours/ns, 0.040 timesteps/s 10.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22174 | 22174 | 22174 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.5021 | 5.5021 | 5.5021 | 0.0 | 0.02 Output | 0.010591 | 0.010591 | 0.010591 | 0.0 | 0.00 Modify | 2887.4 | 2887.4 | 2887.4 | 0.0 | 11.51 Other | | 9.316 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49241e+06 ave 6.49241e+06 max 6.49241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492406 Ave neighs/atom = 811.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1576552.3 -68365.776 -1583408.1 -68663.075 287.53605 287.53605 47406.648 47406.648 -19974.484 -20239.146 5000 -1576532.7 -68364.928 -1583245.6 -68656.029 281.54124 281.54124 47413.059 47413.059 -8725.4664 -8841.0788 Loop time of 52792.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.002 ns/day, 14664.547 hours/ns, 0.019 timesteps/s 6.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47406 | 47406 | 47406 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 11.419 | 11.419 | 11.419 | 0.0 | 0.02 Output | 0.00245 | 0.00245 | 0.00245 | 0.0 | 0.00 Modify | 5356 | 5356 | 5356 | 0.0 | 10.15 Other | | 19.12 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49126e+06 ave 6.49126e+06 max 6.49126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491261 Ave neighs/atom = 811.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 283.807522229527, Press = -1600.33427110254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1576532.7 -68364.928 -1583245.6 -68656.029 281.54124 281.54124 47413.059 47413.059 -8725.4664 -8841.0788 6000 -1576437.9 -68360.817 -1583189.8 -68653.606 283.17539 283.17539 47420.733 47420.733 -21087.76 -21367.173 Loop time of 61154.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.001 ns/day, 16987.333 hours/ns, 0.016 timesteps/s 5.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54885 | 54885 | 54885 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 13.518 | 13.518 | 13.518 | 0.0 | 0.02 Output | 0.0075319 | 0.0075319 | 0.0075319 | 0.0 | 0.00 Modify | 6232.9 | 6232.9 | 6232.9 | 0.0 | 10.19 Other | | 23.21 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4907e+06 ave 6.4907e+06 max 6.4907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490702 Ave neighs/atom = 811.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 284.694451005967, Press = 250.484489416587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1576437.9 -68360.817 -1583189.8 -68653.606 283.17539 283.17539 47420.733 47420.733 -21087.76 -21367.173 7000 -1576309 -68355.228 -1583086 -68649.105 284.22679 284.22679 47406.98 47406.98 10827.034 10970.492 Loop time of 63400.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.001 ns/day, 17611.154 hours/ns, 0.016 timesteps/s 5.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57451 | 57451 | 57451 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 13.367 | 13.367 | 13.367 | 0.0 | 0.02 Output | 0.0024588 | 0.0024588 | 0.0024588 | 0.0 | 0.00 Modify | 5914 | 5914 | 5914 | 0.0 | 9.33 Other | | 22.04 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48981e+06 ave 6.48981e+06 max 6.48981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489810 Ave neighs/atom = 811.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 285.208221880058, Press = 177.55667145781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1576309 -68355.228 -1583086 -68649.105 284.22679 284.22679 47406.98 47406.98 10827.034 10970.492 8000 -1576392.3 -68358.838 -1583233.5 -68655.502 286.92215 286.92215 47412.991 47412.991 -2215.2828 -2244.6353 Loop time of 23704.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.004 ns/day, 6584.630 hours/ns, 0.042 timesteps/s 9.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20934 | 20934 | 20934 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.9086 | 4.9086 | 4.9086 | 0.0 | 0.02 Output | 0.003562 | 0.003562 | 0.003562 | 0.0 | 0.00 Modify | 2758.7 | 2758.7 | 2758.7 | 0.0 | 11.64 Other | | 7.398 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49094e+06 ave 6.49094e+06 max 6.49094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490935 Ave neighs/atom = 811.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 285.473708563794, Press = 177.462730261375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1576392.3 -68358.838 -1583233.5 -68655.502 286.92215 286.92215 47412.991 47412.991 -2215.2828 -2244.6353 9000 -1576311.7 -68355.344 -1583069.8 -68648.404 283.43681 283.43681 47412.39 47412.39 2267.6433 2297.6895 Loop time of 2790.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 775.089 hours/ns, 0.358 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1888 | 1888 | 1888 | 0.0 | 67.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35807 | 0.35807 | 0.35807 | 0.0 | 0.01 Output | 0.0056939 | 0.0056939 | 0.0056939 | 0.0 | 0.00 Modify | 901.82 | 901.82 | 901.82 | 0.0 | 32.32 Other | | 0.1557 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49028e+06 ave 6.49028e+06 max 6.49028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490275 Ave neighs/atom = 811.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 285.702364465518, Press = 249.513871635394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1576311.7 -68355.344 -1583069.8 -68648.404 283.43681 283.43681 47412.39 47412.39 2267.6433 2297.6895 10000 -1576360.4 -68357.458 -1583165.7 -68652.56 285.41215 285.41215 47413.862 47413.862 4036.2039 4089.6836 Loop time of 2791.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 775.455 hours/ns, 0.358 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1881.7 | 1881.7 | 1881.7 | 0.0 | 67.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41274 | 0.41274 | 0.41274 | 0.0 | 0.01 Output | 0.006536 | 0.006536 | 0.006536 | 0.0 | 0.00 Modify | 909.35 | 909.35 | 909.35 | 0.0 | 32.57 Other | | 0.1296 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4904e+06 ave 6.4904e+06 max 6.4904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490396 Ave neighs/atom = 811.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 285.936684208059, Press = 140.338598334531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1576360.4 -68357.458 -1583165.7 -68652.56 285.41215 285.41215 47413.862 47413.862 4036.2039 4089.6836 11000 -1576309.9 -68355.267 -1583117 -68650.45 285.48956 285.48956 47411.831 47411.831 -3406.6392 -3451.7772 Loop time of 2795.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 776.653 hours/ns, 0.358 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1885.1 | 1885.1 | 1885.1 | 0.0 | 67.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41964 | 0.41964 | 0.41964 | 0.0 | 0.02 Output | 0.0025101 | 0.0025101 | 0.0025101 | 0.0 | 0.00 Modify | 910.24 | 910.24 | 910.24 | 0.0 | 32.56 Other | | 0.1447 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49041e+06 ave 6.49041e+06 max 6.49041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490414 Ave neighs/atom = 811.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.053558055367, Press = 38.8820723256245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1576309.9 -68355.267 -1583117 -68650.45 285.48956 285.48956 47411.831 47411.831 -3406.6392 -3451.7772 12000 -1576318.1 -68355.623 -1583206.9 -68654.35 288.91823 288.91823 47417.036 47417.036 -19988.26 -20253.105 Loop time of 2792.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 775.677 hours/ns, 0.358 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1880.8 | 1880.8 | 1880.8 | 0.0 | 67.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.408 | 0.408 | 0.408 | 0.0 | 0.01 Output | 0.0075319 | 0.0075319 | 0.0075319 | 0.0 | 0.00 Modify | 911.04 | 911.04 | 911.04 | 0.0 | 32.63 Other | | 0.1478 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.491e+06 ave 6.491e+06 max 6.491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490997 Ave neighs/atom = 811.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.179976570007, Press = 71.8109865867798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1576318.1 -68355.623 -1583206.9 -68654.35 288.91823 288.91823 47417.036 47417.036 -19988.26 -20253.105 13000 -1576274.8 -68353.743 -1583192.4 -68653.719 290.1258 290.1258 47410.359 47410.359 -17114.914 -17341.686 Loop time of 2736.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 760.003 hours/ns, 0.365 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1844 | 1844 | 1844 | 0.0 | 67.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45861 | 0.45861 | 0.45861 | 0.0 | 0.02 Output | 0.0047021 | 0.0047021 | 0.0047021 | 0.0 | 0.00 Modify | 891.45 | 891.45 | 891.45 | 0.0 | 32.58 Other | | 0.1111 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48941e+06 ave 6.48941e+06 max 6.48941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489413 Ave neighs/atom = 811.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.275612109538, Press = 138.754676795423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1576274.8 -68353.743 -1583192.4 -68653.719 290.1258 290.1258 47410.359 47410.359 -17114.914 -17341.686 14000 -1576282.3 -68354.069 -1583251.2 -68656.27 292.27763 292.27763 47414.681 47414.681 -22345.257 -22641.332 Loop time of 2329.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 646.951 hours/ns, 0.429 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1533.2 | 1533.2 | 1533.2 | 0.0 | 65.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29199 | 0.29199 | 0.29199 | 0.0 | 0.01 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 795.46 | 795.46 | 795.46 | 0.0 | 34.15 Other | | 0.08928 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4906e+06 ave 6.4906e+06 max 6.4906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490605 Ave neighs/atom = 811.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.362762069832, Press = 118.293942313834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1576282.3 -68354.069 -1583251.2 -68656.27 292.27763 292.27763 47414.681 47414.681 -22345.257 -22641.332 15000 -1576396.6 -68359.025 -1583242.6 -68655.896 287.12228 287.12228 47410.213 47410.213 238.67062 241.833 Loop time of 2344.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 651.323 hours/ns, 0.426 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1545.3 | 1545.3 | 1545.3 | 0.0 | 65.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31691 | 0.31691 | 0.31691 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 799.1 | 799.1 | 799.1 | 0.0 | 34.08 Other | | 0.06435 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48992e+06 ave 6.48992e+06 max 6.48992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489925 Ave neighs/atom = 811.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.506786475895, Press = 186.870217232939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1576396.6 -68359.025 -1583242.6 -68655.896 287.12228 287.12228 47410.213 47410.213 238.67062 241.83301 16000 -1576415.1 -68359.826 -1583199 -68654.004 284.51804 284.51804 47414.262 47414.262 8578.4688 8692.1335 Loop time of 2304.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 640.093 hours/ns, 0.434 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1521.2 | 1521.2 | 1521.2 | 0.0 | 66.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31973 | 0.31973 | 0.31973 | 0.0 | 0.01 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 782.79 | 782.79 | 782.79 | 0.0 | 33.97 Other | | 0.06455 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49048e+06 ave 6.49048e+06 max 6.49048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490476 Ave neighs/atom = 811.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.452628087064, Press = 104.812165548469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1576415.1 -68359.826 -1583199 -68654.004 284.51804 284.51804 47414.262 47414.262 8578.4688 8692.1335 17000 -1576368.4 -68357.804 -1583164 -68652.49 285.00878 285.00878 47416.298 47416.298 -20604.463 -20877.472 Loop time of 2349.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.614 hours/ns, 0.426 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1551.6 | 1551.6 | 1551.6 | 0.0 | 66.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27787 | 0.27787 | 0.27787 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 797.49 | 797.49 | 797.49 | 0.0 | 33.94 Other | | 0.08471 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4899e+06 ave 6.4899e+06 max 6.4899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489895 Ave neighs/atom = 811.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.390716597756, Press = 135.980395309496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1576368.4 -68357.804 -1583164 -68652.49 285.00878 285.00878 47416.298 47416.298 -20604.463 -20877.472 18000 -1576425.1 -68360.26 -1583288.8 -68657.9 287.86686 287.86686 47413.812 47413.812 2245.6762 2275.4314 Loop time of 2361.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.000 hours/ns, 0.423 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1559.2 | 1559.2 | 1559.2 | 0.0 | 66.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33126 | 0.33126 | 0.33126 | 0.0 | 0.01 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 802.01 | 802.01 | 802.01 | 0.0 | 33.96 Other | | 0.07781 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4898e+06 ave 6.4898e+06 max 6.4898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489798 Ave neighs/atom = 811.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.299766824704, Press = 116.867638400993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1576425.1 -68360.26 -1583288.8 -68657.9 287.86686 287.86686 47413.812 47413.812 2245.6762 2275.4314 19000 -1576271.4 -68353.597 -1583168.2 -68652.669 289.25097 289.25097 47415.595 47415.595 674.05009 682.98125 Loop time of 2349.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.679 hours/ns, 0.426 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1548.3 | 1548.3 | 1548.3 | 0.0 | 65.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35159 | 0.35159 | 0.35159 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 800.91 | 800.91 | 800.91 | 0.0 | 34.09 Other | | 0.06476 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49e+06 ave 6.49e+06 max 6.49e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490000 Ave neighs/atom = 811.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.346852226015, Press = 37.744253510724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1576271.4 -68353.597 -1583168.2 -68652.669 289.25097 289.25097 47415.595 47415.595 674.05009 682.98126 20000 -1576337 -68356.443 -1583064.8 -68648.188 282.16497 282.16497 47418.126 47418.126 23238.317 23546.224 Loop time of 2350.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.937 hours/ns, 0.425 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1550.5 | 1550.5 | 1550.5 | 0.0 | 65.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33588 | 0.33588 | 0.33588 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 799.67 | 799.67 | 799.67 | 0.0 | 34.02 Other | | 0.07736 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49001e+06 ave 6.49001e+06 max 6.49001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490013 Ave neighs/atom = 811.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.3883218753, Press = 99.2309937013975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1576337 -68356.443 -1583064.8 -68648.188 282.16497 282.16497 47418.126 47418.126 23238.317 23546.224 21000 -1576215.6 -68351.178 -1583036 -68646.938 286.04859 286.04859 47414.583 47414.583 13682.924 13864.223 Loop time of 2302.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 639.460 hours/ns, 0.434 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1518.2 | 1518.2 | 1518.2 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2982 | 0.2982 | 0.2982 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 783.43 | 783.43 | 783.43 | 0.0 | 34.03 Other | | 0.07833 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48978e+06 ave 6.48978e+06 max 6.48978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489783 Ave neighs/atom = 811.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.449520540347, Press = 99.9826949297188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1576215.6 -68351.178 -1583036 -68646.938 286.04859 286.04859 47414.583 47414.583 13682.924 13864.223 22000 -1576304 -68355.01 -1583091.3 -68649.335 284.66033 284.66033 47410.21 47410.21 15523.975 15729.668 Loop time of 2371.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 658.873 hours/ns, 0.422 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1566 | 1566 | 1566 | 0.0 | 66.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35678 | 0.35678 | 0.35678 | 0.0 | 0.02 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 805.54 | 805.54 | 805.54 | 0.0 | 33.96 Other | | 0.06471 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49027e+06 ave 6.49027e+06 max 6.49027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490266 Ave neighs/atom = 811.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.517631083791, Press = 108.605083170312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1576304 -68355.01 -1583091.3 -68649.335 284.66033 284.66033 47410.21 47410.21 15523.975 15729.668 23000 -1576329 -68356.095 -1583146 -68651.707 285.90484 285.90484 47419.104 47419.104 -5577.495 -5651.3968 Loop time of 2358.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.206 hours/ns, 0.424 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1554.1 | 1554.1 | 1554.1 | 0.0 | 65.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34659 | 0.34659 | 0.34659 | 0.0 | 0.01 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 804.27 | 804.27 | 804.27 | 0.0 | 34.10 Other | | 0.06536 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49099e+06 ave 6.49099e+06 max 6.49099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490987 Ave neighs/atom = 811.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.56800029573, Press = 110.602730795306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1576329 -68356.095 -1583146 -68651.707 285.90484 285.90484 47419.104 47419.104 -5577.495 -5651.3968 24000 -1576373.3 -68358.016 -1583186.2 -68653.45 285.73314 285.73314 47408.503 47408.503 20812.485 21088.251 Loop time of 2392.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 664.493 hours/ns, 0.418 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1574.2 | 1574.2 | 1574.2 | 0.0 | 65.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32739 | 0.32739 | 0.32739 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 817.63 | 817.63 | 817.63 | 0.0 | 34.18 Other | | 0.06506 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48975e+06 ave 6.48975e+06 max 6.48975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489747 Ave neighs/atom = 811.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.566222098602, Press = 133.317208983889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1576373.3 -68358.016 -1583186.2 -68653.45 285.73314 285.73314 47408.503 47408.503 20812.485 21088.251 25000 -1576329 -68356.093 -1583209.9 -68654.48 288.58945 288.58945 47420.71 47420.71 -8065.7411 -8172.6122 Loop time of 2358.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.230 hours/ns, 0.424 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1559.5 | 1559.5 | 1559.5 | 0.0 | 66.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31361 | 0.31361 | 0.31361 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 798.94 | 798.94 | 798.94 | 0.0 | 33.87 Other | | 0.0651 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4915e+06 ave 6.4915e+06 max 6.4915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491496 Ave neighs/atom = 811.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.587989250723, Press = 122.73719883647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1576329 -68356.093 -1583209.9 -68654.48 288.58945 288.58945 47420.71 47420.71 -8065.7411 -8172.6122 26000 -1576289.7 -68354.391 -1583230.8 -68655.385 291.11054 291.11054 47414.849 47414.849 18775.147 19023.918 Loop time of 2343.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.999 hours/ns, 0.427 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1541.7 | 1541.7 | 1541.7 | 0.0 | 65.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33017 | 0.33017 | 0.33017 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 801.49 | 801.49 | 801.49 | 0.0 | 34.20 Other | | 0.06522 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4895e+06 ave 6.4895e+06 max 6.4895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489499 Ave neighs/atom = 811.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.587803476061, Press = 128.09316125866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1576289.7 -68354.391 -1583230.8 -68655.385 291.11054 291.11054 47414.849 47414.849 18775.147 19023.918 27000 -1576325.4 -68355.939 -1583164.4 -68652.505 286.827 286.827 47413.871 47413.871 -28872.766 -29255.33 Loop time of 2429.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 674.757 hours/ns, 0.412 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1596.1 | 1596.1 | 1596.1 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36949 | 0.36949 | 0.36949 | 0.0 | 0.02 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 832.58 | 832.58 | 832.58 | 0.0 | 34.28 Other | | 0.0864 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48991e+06 ave 6.48991e+06 max 6.48991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489910 Ave neighs/atom = 811.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.625380918856, Press = 107.099744452047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1576325.4 -68355.939 -1583164.4 -68652.505 286.827 286.827 47413.871 47413.871 -28872.766 -29255.33 28000 -1576382.7 -68358.422 -1583234.3 -68655.536 287.35718 287.35718 47409.382 47409.382 17522.909 17755.088 Loop time of 2414.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 670.683 hours/ns, 0.414 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1589.3 | 1589.3 | 1589.3 | 0.0 | 65.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31787 | 0.31787 | 0.31787 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 824.78 | 824.78 | 824.78 | 0.0 | 34.16 Other | | 0.09166 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49e+06 ave 6.49e+06 max 6.49e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489997 Ave neighs/atom = 811.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.648736947181, Press = 137.303088368861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1576382.7 -68358.422 -1583234.3 -68655.536 287.35718 287.35718 47409.382 47409.382 17522.909 17755.088 29000 -1576373.2 -68358.012 -1583298.1 -68658.302 290.42939 290.42939 47408.458 47408.458 -2456.3684 -2488.9153 Loop time of 2427.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 674.273 hours/ns, 0.412 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1602.4 | 1602.4 | 1602.4 | 0.0 | 66.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30029 | 0.30029 | 0.30029 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 824.61 | 824.61 | 824.61 | 0.0 | 33.97 Other | | 0.1159 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49056e+06 ave 6.49056e+06 max 6.49056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490564 Ave neighs/atom = 811.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.672250884105, Press = 168.020573146312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1576373.2 -68358.012 -1583298.1 -68658.302 290.42939 290.42939 47408.458 47408.458 -2456.3684 -2488.9153 30000 -1576433 -68360.603 -1583238.1 -68655.701 285.407 285.407 47415.521 47415.521 -7411.3673 -7509.5679 Loop time of 2412.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 670.009 hours/ns, 0.415 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1587.7 | 1587.7 | 1587.7 | 0.0 | 65.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28649 | 0.28649 | 0.28649 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 823.95 | 823.95 | 823.95 | 0.0 | 34.16 Other | | 0.09136 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49156e+06 ave 6.49156e+06 max 6.49156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491556 Ave neighs/atom = 811.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.664691972361, Press = 157.116946735402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1576433 -68360.603 -1583238.1 -68655.701 285.407 285.407 47415.521 47415.521 -7411.3673 -7509.5679 31000 -1576364.5 -68357.633 -1583183.6 -68653.336 285.99306 285.99306 47422.216 47422.216 -27743.74 -28111.345 Loop time of 2422.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 672.937 hours/ns, 0.413 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1604.5 | 1604.5 | 1604.5 | 0.0 | 66.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26709 | 0.26709 | 0.26709 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 817.75 | 817.75 | 817.75 | 0.0 | 33.76 Other | | 0.07834 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48991e+06 ave 6.48991e+06 max 6.48991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489906 Ave neighs/atom = 811.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.622509591909, Press = 118.352629010901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1576364.5 -68357.633 -1583183.6 -68653.336 285.99306 285.99306 47422.216 47422.216 -27743.74 -28111.345 32000 -1576310.9 -68355.308 -1583196.4 -68653.893 288.78024 288.78024 47413.292 47413.292 -4022.3104 -4075.606 Loop time of 2432.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 675.566 hours/ns, 0.411 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1603.4 | 1603.4 | 1603.4 | 0.0 | 65.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31723 | 0.31723 | 0.31723 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 828.26 | 828.26 | 828.26 | 0.0 | 34.06 Other | | 0.09103 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48912e+06 ave 6.48912e+06 max 6.48912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489121 Ave neighs/atom = 811.14 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.625826339527, Press = 124.998756692104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1576310.9 -68355.308 -1583196.4 -68653.893 288.78024 288.78024 47413.292 47413.292 -4022.3104 -4075.606 33000 -1576249.5 -68352.646 -1583122.3 -68650.678 288.24496 288.24496 47407.252 47407.252 -1946.5959 -1972.3883 Loop time of 2434.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 676.385 hours/ns, 0.411 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1603.6 | 1603.6 | 1603.6 | 0.0 | 65.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29049 | 0.29049 | 0.29049 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 830.99 | 830.99 | 830.99 | 0.0 | 34.13 Other | | 0.09012 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49012e+06 ave 6.49012e+06 max 6.49012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490120 Ave neighs/atom = 811.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.661289778153, Press = 133.654731500959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1576249.5 -68352.646 -1583122.3 -68650.678 288.24496 288.24496 47407.252 47407.252 -1946.5959 -1972.3883 34000 -1576399.1 -68359.135 -1583217.8 -68654.823 285.9784 285.9784 47407.726 47407.726 7977.6309 8083.3345 Loop time of 2479.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 688.638 hours/ns, 0.403 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1635.1 | 1635.1 | 1635.1 | 0.0 | 65.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33926 | 0.33926 | 0.33926 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 843.6 | 843.6 | 843.6 | 0.0 | 34.03 Other | | 0.06596 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49133e+06 ave 6.49133e+06 max 6.49133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491326 Ave neighs/atom = 811.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.695664389942, Press = 91.7645543286702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1576399.1 -68359.135 -1583217.8 -68654.823 285.9784 285.9784 47407.726 47407.726 7977.6309 8083.3345 35000 -1576250.3 -68352.68 -1583077 -68648.717 286.31635 286.31635 47409.266 47409.266 11393.204 11544.164 Loop time of 2461.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 683.697 hours/ns, 0.406 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1626.7 | 1626.7 | 1626.7 | 0.0 | 66.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29019 | 0.29019 | 0.29019 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 834.23 | 834.23 | 834.23 | 0.0 | 33.89 Other | | 0.07876 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49107e+06 ave 6.49107e+06 max 6.49107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491066 Ave neighs/atom = 811.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.7059224827, Press = 89.8695867326934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1576250.3 -68352.68 -1583077 -68648.717 286.31635 286.31635 47409.266 47409.266 11393.204 11544.164 36000 -1576377.2 -68358.184 -1583082.7 -68648.964 281.23167 281.23167 47415.827 47415.827 -24192.34 -24512.889 Loop time of 2439.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 677.614 hours/ns, 0.410 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1605.2 | 1605.2 | 1605.2 | 0.0 | 65.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28061 | 0.28061 | 0.28061 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 833.82 | 833.82 | 833.82 | 0.0 | 34.18 Other | | 0.07925 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49101e+06 ave 6.49101e+06 max 6.49101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491008 Ave neighs/atom = 811.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.718895030375, Press = 90.8454330545795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1576377.2 -68358.184 -1583082.7 -68648.964 281.23167 281.23167 47415.827 47415.827 -24192.34 -24512.889 37000 -1576381.4 -68358.365 -1583199.1 -68654.011 285.93837 285.93837 47416.111 47416.111 -2742.8109 -2779.1532 Loop time of 2451.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 681.061 hours/ns, 0.408 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1614.6 | 1614.6 | 1614.6 | 0.0 | 65.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26631 | 0.26631 | 0.26631 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 836.87 | 836.87 | 836.87 | 0.0 | 34.13 Other | | 0.07363 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4905e+06 ave 6.4905e+06 max 6.4905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490505 Ave neighs/atom = 811.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.712223922319, Press = 102.128631167607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1576381.4 -68358.365 -1583199.1 -68654.011 285.93837 285.93837 47416.111 47416.111 -2742.8109 -2779.1532 38000 -1576334.8 -68356.346 -1583221.9 -68654.999 288.84602 288.84602 47412.178 47412.178 -11665.837 -11820.409 Loop time of 2480.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 689.121 hours/ns, 0.403 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1631.2 | 1631.2 | 1631.2 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32764 | 0.32764 | 0.32764 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 849.19 | 849.19 | 849.19 | 0.0 | 34.23 Other | | 0.0784 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49071e+06 ave 6.49071e+06 max 6.49071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490713 Ave neighs/atom = 811.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.726208199732, Press = 87.0976101124493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1576334.8 -68356.346 -1583221.9 -68654.999 288.84602 288.84602 47412.178 47412.178 -11665.837 -11820.409 39000 -1576267.7 -68353.437 -1583151.2 -68651.934 288.69454 288.69454 47418.566 47418.566 -17254.092 -17482.708 Loop time of 2466.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 685.274 hours/ns, 0.405 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1623.8 | 1623.8 | 1623.8 | 0.0 | 65.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31991 | 0.31991 | 0.31991 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 842.79 | 842.79 | 842.79 | 0.0 | 34.16 Other | | 0.06587 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4907e+06 ave 6.4907e+06 max 6.4907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490696 Ave neighs/atom = 811.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.775431596259, Press = 61.3513022430129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1576267.7 -68353.437 -1583151.2 -68651.934 288.69454 288.69454 47418.566 47418.566 -17254.091 -17482.708 40000 -1576321.6 -68355.775 -1583162.1 -68652.405 286.88985 286.88985 47411.598 47411.598 2727.9358 2764.0809 Loop time of 2504.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 695.770 hours/ns, 0.399 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1646.7 | 1646.7 | 1646.7 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30019 | 0.30019 | 0.30019 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 857.68 | 857.68 | 857.68 | 0.0 | 34.24 Other | | 0.06584 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48991e+06 ave 6.48991e+06 max 6.48991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489906 Ave neighs/atom = 811.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.793646359451, Press = 52.6917734210633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1576321.6 -68355.775 -1583162.1 -68652.405 286.88985 286.88985 47411.598 47411.598 2727.9358 2764.0809 41000 -1576265.5 -68353.341 -1583060 -68647.978 284.96222 284.96222 47416.222 47416.222 -4495.6409 -4555.2082 Loop time of 2530.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 702.868 hours/ns, 0.395 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1664.6 | 1664.6 | 1664.6 | 0.0 | 65.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29318 | 0.29318 | 0.29318 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 865.35 | 865.35 | 865.35 | 0.0 | 34.20 Other | | 0.06634 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49048e+06 ave 6.49048e+06 max 6.49048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490478 Ave neighs/atom = 811.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.828277533831, Press = 37.7783629225303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1576265.5 -68353.341 -1583060 -68647.978 284.96222 284.96222 47416.222 47416.222 -4495.6409 -4555.2082 42000 -1576235.8 -68352.051 -1583100.4 -68649.731 287.90503 287.90503 47412.792 47412.792 20149.275 20416.253 Loop time of 2556.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 710.239 hours/ns, 0.391 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1684 | 1684 | 1684 | 0.0 | 65.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30419 | 0.30419 | 0.30419 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 872.5 | 872.5 | 872.5 | 0.0 | 34.12 Other | | 0.07823 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49045e+06 ave 6.49045e+06 max 6.49045e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490446 Ave neighs/atom = 811.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.829505646166, Press = 42.6647111107514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1576235.8 -68352.051 -1583100.4 -68649.731 287.90503 287.90503 47412.792 47412.792 20149.275 20416.253 43000 -1576246.5 -68352.515 -1583111.1 -68650.196 287.90606 287.90606 47410.248 47410.248 20716.112 20990.601 Loop time of 2539.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 705.409 hours/ns, 0.394 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1669.5 | 1669.5 | 1669.5 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29421 | 0.29421 | 0.29421 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 869.59 | 869.59 | 869.59 | 0.0 | 34.24 Other | | 0.07998 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49033e+06 ave 6.49033e+06 max 6.49033e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490333 Ave neighs/atom = 811.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.858346815642, Press = 48.0320649902303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1576246.5 -68352.515 -1583111.1 -68650.196 287.90606 287.90606 47410.248 47410.248 20716.112 20990.601 44000 -1576338.6 -68356.512 -1583204.4 -68654.239 287.95067 287.95067 47414.866 47414.866 3171.3486 3213.369 Loop time of 2546.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 707.227 hours/ns, 0.393 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1679.1 | 1679.1 | 1679.1 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32089 | 0.32089 | 0.32089 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 866.5 | 866.5 | 866.5 | 0.0 | 34.03 Other | | 0.08 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49081e+06 ave 6.49081e+06 max 6.49081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490806 Ave neighs/atom = 811.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.872877018558, Press = 50.7639710924133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1576338.6 -68356.512 -1583204.4 -68654.239 287.95067 287.95067 47414.866 47414.866 3171.3486 3213.369 45000 -1576330.5 -68356.159 -1583223.5 -68655.069 289.09485 289.09485 47417.922 47417.922 1082.8421 1097.1897 Loop time of 2535.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 704.208 hours/ns, 0.394 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1665.8 | 1665.8 | 1665.8 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29712 | 0.29712 | 0.29712 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 868.94 | 868.94 | 868.94 | 0.0 | 34.28 Other | | 0.08154 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49006e+06 ave 6.49006e+06 max 6.49006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490056 Ave neighs/atom = 811.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.904459379153, Press = 41.4600498582108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1576330.5 -68356.159 -1583223.5 -68655.069 289.09485 289.09485 47417.922 47417.922 1082.8421 1097.1898 46000 -1576340.3 -68356.583 -1583202.2 -68654.145 287.79095 287.79095 47412.265 47412.265 -13951.324 -14136.179 Loop time of 2548.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 707.847 hours/ns, 0.392 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1677.8 | 1677.8 | 1677.8 | 0.0 | 65.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31467 | 0.31467 | 0.31467 | 0.0 | 0.01 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 870.05 | 870.05 | 870.05 | 0.0 | 34.14 Other | | 0.06669 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48962e+06 ave 6.48962e+06 max 6.48962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489623 Ave neighs/atom = 811.203 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 286.88310907099, Press = 57.5089228719349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1576340.3 -68356.583 -1583202.2 -68654.145 287.79095 287.79095 47412.265 47412.265 -13951.324 -14136.179 47000 -1576334.5 -68356.333 -1583226.3 -68655.188 289.04217 289.04217 47405.979 47405.979 -3053.8886 -3094.3526 Loop time of 2595.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 720.948 hours/ns, 0.385 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1704.6 | 1704.6 | 1704.6 | 0.0 | 65.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36667 | 0.36667 | 0.36667 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 890.37 | 890.37 | 890.37 | 0.0 | 34.31 Other | | 0.06634 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4904e+06 ave 6.4904e+06 max 6.4904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490399 Ave neighs/atom = 811.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.895971655417, Press = 42.8938296820167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1576334.5 -68356.333 -1583226.3 -68655.188 289.04217 289.04217 47405.979 47405.979 -3053.8886 -3094.3526 48000 -1576302.5 -68354.945 -1583160.5 -68652.338 287.62774 287.62774 47416.517 47416.517 -29067.292 -29452.434 Loop time of 2550.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 708.433 hours/ns, 0.392 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1677.5 | 1677.5 | 1677.5 | 0.0 | 65.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28574 | 0.28574 | 0.28574 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 872.5 | 872.5 | 872.5 | 0.0 | 34.21 Other | | 0.07867 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49079e+06 ave 6.49079e+06 max 6.49079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490791 Ave neighs/atom = 811.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.899679715806, Press = 41.1215085302129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1576302.5 -68354.945 -1583160.5 -68652.338 287.62774 287.62774 47416.517 47416.517 -29067.292 -29452.434 49000 -1576423.3 -68360.184 -1583251.3 -68656.272 286.36588 286.36588 47416.59 47416.59 -10702.827 -10844.639 Loop time of 2623.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 728.880 hours/ns, 0.381 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1725.3 | 1725.3 | 1725.3 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29931 | 0.29931 | 0.29931 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 898.28 | 898.28 | 898.28 | 0.0 | 34.23 Other | | 0.06629 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4896e+06 ave 6.4896e+06 max 6.4896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489603 Ave neighs/atom = 811.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.890106114341, Press = 53.3314076145639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1576423.3 -68360.184 -1583251.3 -68656.272 286.36588 286.36588 47416.59 47416.59 -10702.827 -10844.639 50000 -1576373.3 -68358.017 -1583259.9 -68656.646 288.82324 288.82324 47418.005 47418.005 19694.402 19955.353 Loop time of 2575.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 715.283 hours/ns, 0.388 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1696.4 | 1696.4 | 1696.4 | 0.0 | 65.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3181 | 0.3181 | 0.3181 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 878.18 | 878.18 | 878.18 | 0.0 | 34.10 Other | | 0.08058 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48969e+06 ave 6.48969e+06 max 6.48969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489690 Ave neighs/atom = 811.211 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 286.850960469091, Press = 70.595634254405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1576373.3 -68358.017 -1583259.9 -68656.646 288.82324 288.82324 47418.005 47418.005 19694.402 19955.353 51000 -1576397.7 -68359.073 -1583216.6 -68654.768 285.98575 285.98575 47407.346 47407.346 19832.77 20095.554 Loop time of 2661.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 739.298 hours/ns, 0.376 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1749.7 | 1749.7 | 1749.7 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37123 | 0.37123 | 0.37123 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 911.37 | 911.37 | 911.37 | 0.0 | 34.24 Other | | 0.06823 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48966e+06 ave 6.48966e+06 max 6.48966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489663 Ave neighs/atom = 811.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.836649479793, Press = 74.2248904232931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1576397.7 -68359.073 -1583216.6 -68654.768 285.98575 285.98575 47407.346 47407.346 19832.77 20095.554 52000 -1576391.2 -68358.79 -1583177.6 -68653.078 284.62438 284.62438 47411.653 47411.653 10105.027 10238.919 Loop time of 2603.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 723.062 hours/ns, 0.384 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1707.1 | 1707.1 | 1707.1 | 0.0 | 65.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32704 | 0.32704 | 0.32704 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 895.52 | 895.52 | 895.52 | 0.0 | 34.40 Other | | 0.08085 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49144e+06 ave 6.49144e+06 max 6.49144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491441 Ave neighs/atom = 811.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.837824968669, Press = 80.1318028096081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1576391.2 -68358.79 -1583177.6 -68653.078 284.62438 284.62438 47411.653 47411.653 10105.027 10238.919 53000 -1576368.4 -68357.802 -1583176.1 -68653.011 285.51492 285.51492 47417.604 47417.604 -13.103275 -13.276894 Loop time of 2631.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 731.006 hours/ns, 0.380 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1737.9 | 1737.9 | 1737.9 | 0.0 | 66.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37487 | 0.37487 | 0.37487 | 0.0 | 0.01 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 893.32 | 893.32 | 893.32 | 0.0 | 33.95 Other | | 0.06798 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49092e+06 ave 6.49092e+06 max 6.49092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490921 Ave neighs/atom = 811.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.848289970839, Press = 84.8429880904867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1576368.4 -68357.802 -1583176.1 -68653.011 285.51492 285.51492 47417.604 47417.604 -13.103273 -13.276892 54000 -1576211 -68350.978 -1582985.9 -68644.765 284.13947 284.13947 47419.384 47419.384 -16230.588 -16445.643 Loop time of 2606.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 723.994 hours/ns, 0.384 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1713.7 | 1713.7 | 1713.7 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32856 | 0.32856 | 0.32856 | 0.0 | 0.01 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 892.24 | 892.24 | 892.24 | 0.0 | 34.23 Other | | 0.1001 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48949e+06 ave 6.48949e+06 max 6.48949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489489 Ave neighs/atom = 811.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.865977138135, Press = 69.1925847285733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1576211 -68350.978 -1582985.9 -68644.765 284.13947 284.13947 47419.384 47419.384 -16230.588 -16445.643 55000 -1576320.1 -68355.707 -1583223.9 -68655.087 289.54952 289.54952 47420.449 47420.449 -2207.1013 -2236.3454 Loop time of 2608.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 724.466 hours/ns, 0.383 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1716.9 | 1716.9 | 1716.9 | 0.0 | 65.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33436 | 0.33436 | 0.33436 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 890.78 | 890.78 | 890.78 | 0.0 | 34.15 Other | | 0.08121 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48971e+06 ave 6.48971e+06 max 6.48971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489710 Ave neighs/atom = 811.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.89463321721, Press = 66.9326514483012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1576320.1 -68355.707 -1583223.9 -68655.087 289.54952 289.54952 47420.449 47420.449 -2207.1013 -2236.3454 56000 -1576332.9 -68356.265 -1583152.1 -68651.972 285.99712 285.99712 47412.636 47412.636 15026.528 15225.629 Loop time of 2650.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 736.259 hours/ns, 0.377 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1745.2 | 1745.2 | 1745.2 | 0.0 | 65.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32259 | 0.32259 | 0.32259 | 0.0 | 0.01 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 904.97 | 904.97 | 904.97 | 0.0 | 34.14 Other | | 0.06904 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48967e+06 ave 6.48967e+06 max 6.48967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489668 Ave neighs/atom = 811.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.896449230792, Press = 78.6046340551125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1576332.9 -68356.265 -1583152.1 -68651.972 285.99712 285.99712 47412.636 47412.636 15026.528 15225.629 57000 -1576316.3 -68355.542 -1583128.7 -68650.958 285.71602 285.71602 47409.254 47409.254 -32394.99 -32824.223 Loop time of 2694.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 748.489 hours/ns, 0.371 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1767.8 | 1767.8 | 1767.8 | 0.0 | 65.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30262 | 0.30262 | 0.30262 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 926.39 | 926.39 | 926.39 | 0.0 | 34.38 Other | | 0.08191 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49051e+06 ave 6.49051e+06 max 6.49051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490506 Ave neighs/atom = 811.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.891208828268, Press = 61.9316385805982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1576316.3 -68355.542 -1583128.7 -68650.958 285.71602 285.71602 47409.254 47409.254 -32394.99 -32824.223 58000 -1576260 -68353.104 -1583063.8 -68648.142 285.3496 285.3496 47407.936 47407.936 19208.966 19463.485 Loop time of 2666.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 740.724 hours/ns, 0.375 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1746.5 | 1746.5 | 1746.5 | 0.0 | 65.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29651 | 0.29651 | 0.29651 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 919.76 | 919.76 | 919.76 | 0.0 | 34.49 Other | | 0.08208 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49074e+06 ave 6.49074e+06 max 6.49074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490744 Ave neighs/atom = 811.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.923947350091, Press = 60.6741727796824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1576260 -68353.104 -1583063.8 -68648.142 285.3496 285.3496 47407.936 47407.936 19208.966 19463.485 59000 -1576325.4 -68355.94 -1583144.4 -68651.638 285.98851 285.98851 47424.9 47424.9 -26030.307 -26375.209 Loop time of 2339.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 649.937 hours/ns, 0.427 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1536.8 | 1536.8 | 1536.8 | 0.0 | 65.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2594 | 0.2594 | 0.2594 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 802.65 | 802.65 | 802.65 | 0.0 | 34.30 Other | | 0.06663 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49112e+06 ave 6.49112e+06 max 6.49112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491120 Ave neighs/atom = 811.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.935568987811, Press = 66.4006122924204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1576325.4 -68355.94 -1583144.4 -68651.638 285.98851 285.98851 47424.9 47424.9 -26030.307 -26375.209 60000 -1576343.2 -68356.711 -1583136.3 -68651.285 284.90179 284.90179 47418.401 47418.401 -10329.344 -10466.208 Loop time of 2246.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 624.021 hours/ns, 0.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1481.5 | 1481.5 | 1481.5 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26575 | 0.26575 | 0.26575 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 764.69 | 764.69 | 764.69 | 0.0 | 34.04 Other | | 0.06858 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48869e+06 ave 6.48869e+06 max 6.48869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488690 Ave neighs/atom = 811.086 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 286.920705254819, Press = 65.5523631556578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -1576343.2 -68356.711 -1583136.3 -68651.285 284.90179 284.90179 47418.401 47418.401 -10329.344 -10466.208 61000 -1576276.5 -68353.818 -1583132.6 -68651.127 287.54582 287.54582 47406.121 47406.121 36544.126 37028.336 Loop time of 2250.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 625.111 hours/ns, 0.444 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1481.3 | 1481.3 | 1481.3 | 0.0 | 65.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27101 | 0.27101 | 0.27101 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 768.77 | 768.77 | 768.77 | 0.0 | 34.16 Other | | 0.06916 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49019e+06 ave 6.49019e+06 max 6.49019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490190 Ave neighs/atom = 811.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.939152908657, Press = 68.5225394442835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -1576276.5 -68353.818 -1583132.6 -68651.127 287.54582 287.54582 47406.121 47406.121 36544.126 37028.336 62000 -1576427.4 -68360.361 -1583293.3 -68658.094 287.95633 287.95633 47409.975 47409.975 259.36794 262.80457 Loop time of 2264.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 628.994 hours/ns, 0.442 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1492 | 1492 | 1492 | 0.0 | 65.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26719 | 0.26719 | 0.26719 | 0.0 | 0.01 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 772.07 | 772.07 | 772.07 | 0.0 | 34.10 Other | | 0.06995 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49149e+06 ave 6.49149e+06 max 6.49149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491494 Ave neighs/atom = 811.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.956929082186, Press = 51.3665783797227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -1576427.4 -68360.361 -1583293.3 -68658.094 287.95633 287.95633 47409.975 47409.975 259.36795 262.80457 63000 -1576287 -68354.274 -1583215.5 -68654.721 290.58147 290.58147 47414.376 47414.376 4564.4059 4624.8842 Loop time of 2268.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 630.057 hours/ns, 0.441 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1493.5 | 1493.5 | 1493.5 | 0.0 | 65.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2671 | 0.2671 | 0.2671 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 774.39 | 774.39 | 774.39 | 0.0 | 34.14 Other | | 0.06879 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49053e+06 ave 6.49053e+06 max 6.49053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490532 Ave neighs/atom = 811.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.94415920711, Press = 57.1088022840849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -1576287 -68354.274 -1583215.5 -68654.721 290.58147 290.58147 47414.376 47414.376 4564.4059 4624.8842 64000 -1576186.9 -68349.935 -1583110.1 -68650.15 290.35749 290.35749 47418.847 47418.847 -7696.8609 -7798.8443 Loop time of 2276.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 632.379 hours/ns, 0.439 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1496.9 | 1496.9 | 1496.9 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27027 | 0.27027 | 0.27027 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 779.35 | 779.35 | 779.35 | 0.0 | 34.23 Other | | 0.06868 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49084e+06 ave 6.49084e+06 max 6.49084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490835 Ave neighs/atom = 811.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.951554281556, Press = 60.7004182635749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -1576186.9 -68349.935 -1583110.1 -68650.15 290.35749 290.35749 47418.847 47418.847 -7696.8609 -7798.8443 65000 -1576406.3 -68359.448 -1583189.2 -68653.582 284.47549 284.47549 47408.638 47408.638 -2361.9403 -2393.2361 Loop time of 2284.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 634.470 hours/ns, 0.438 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1505.3 | 1505.3 | 1505.3 | 0.0 | 65.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27199 | 0.27199 | 0.27199 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 778.47 | 778.47 | 778.47 | 0.0 | 34.08 Other | | 0.0705 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48975e+06 ave 6.48975e+06 max 6.48975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489751 Ave neighs/atom = 811.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.970534904912, Press = 62.2777613218497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -1576406.3 -68359.448 -1583189.2 -68653.582 284.47549 284.47549 47408.638 47408.638 -2361.9403 -2393.236 66000 -1576367.1 -68357.746 -1583188.8 -68653.564 286.10351 286.10351 47416.739 47416.739 2735.6415 2771.8887 Loop time of 2293.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 636.980 hours/ns, 0.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1510 | 1510 | 1510 | 0.0 | 65.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27065 | 0.27065 | 0.27065 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 782.81 | 782.81 | 782.81 | 0.0 | 34.14 Other | | 0.06991 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49106e+06 ave 6.49106e+06 max 6.49106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491057 Ave neighs/atom = 811.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.946404201554, Press = 65.7535456346044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -1576367.1 -68357.746 -1583188.8 -68653.564 286.10351 286.10351 47416.739 47416.739 2735.6415 2771.8887 67000 -1576404.6 -68359.372 -1583197.3 -68653.934 284.88968 284.88968 47421.302 47421.302 -10789.024 -10931.978 Loop time of 2301.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 639.282 hours/ns, 0.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1512.4 | 1512.4 | 1512.4 | 0.0 | 65.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26486 | 0.26486 | 0.26486 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 788.69 | 788.69 | 788.69 | 0.0 | 34.27 Other | | 0.06871 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48991e+06 ave 6.48991e+06 max 6.48991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489910 Ave neighs/atom = 811.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.931660486572, Press = 62.633456445429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -1576404.6 -68359.372 -1583197.3 -68653.934 284.88968 284.88968 47421.302 47421.302 -10789.024 -10931.978 68000 -1576286.2 -68354.241 -1583070.5 -68648.432 284.53088 284.53088 47416.257 47416.257 -12879.333 -13049.984 Loop time of 2308.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 641.385 hours/ns, 0.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1520.2 | 1520.2 | 1520.2 | 0.0 | 65.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26593 | 0.26593 | 0.26593 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 788.49 | 788.49 | 788.49 | 0.0 | 34.15 Other | | 0.0692 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48908e+06 ave 6.48908e+06 max 6.48908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489083 Ave neighs/atom = 811.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.929364521404, Press = 67.2141394005608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -1576286.2 -68354.241 -1583070.5 -68648.432 284.53088 284.53088 47416.257 47416.257 -12879.333 -13049.984 69000 -1576359.9 -68357.434 -1583246.4 -68656.063 288.8227 288.8227 47406.206 47406.206 31048.39 31459.781 Loop time of 2322.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 645.201 hours/ns, 0.431 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1529.8 | 1529.8 | 1529.8 | 0.0 | 65.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27286 | 0.27286 | 0.27286 | 0.0 | 0.01 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 792.54 | 792.54 | 792.54 | 0.0 | 34.12 Other | | 0.0764 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48992e+06 ave 6.48992e+06 max 6.48992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489924 Ave neighs/atom = 811.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.935223308293, Press = 77.8012568775708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -1576359.9 -68357.434 -1583246.4 -68656.063 288.8227 288.8227 47406.206 47406.206 31048.39 31459.781 70000 -1576351.4 -68357.066 -1583233.2 -68655.487 288.62226 288.62226 47419.224 47419.224 -29246.707 -29634.226 Loop time of 2326.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 646.325 hours/ns, 0.430 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1524.6 | 1524.6 | 1524.6 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2757 | 0.2757 | 0.2757 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 801.8 | 801.8 | 801.8 | 0.0 | 34.46 Other | | 0.07094 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49113e+06 ave 6.49113e+06 max 6.49113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491134 Ave neighs/atom = 811.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.928431680879, Press = 65.9177443601419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -1576351.4 -68357.066 -1583233.2 -68655.487 288.62226 288.62226 47419.224 47419.224 -29246.707 -29634.226 71000 -1576268.6 -68353.473 -1583170 -68652.749 289.4489 289.4489 47410.946 47410.946 13753.606 13935.842 Loop time of 2334.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 648.609 hours/ns, 0.428 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1531.7 | 1531.7 | 1531.7 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27133 | 0.27133 | 0.27133 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 802.91 | 802.91 | 802.91 | 0.0 | 34.39 Other | | 0.07016 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48998e+06 ave 6.48998e+06 max 6.48998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489975 Ave neighs/atom = 811.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.942061210938, Press = 60.5337146393166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -1576268.6 -68353.473 -1583170 -68652.749 289.4489 289.4489 47410.946 47410.946 13753.606 13935.842 72000 -1576439.9 -68360.902 -1583162.2 -68652.411 281.93655 281.93655 47407.073 47407.073 -18522.936 -18768.365 Loop time of 2348.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.326 hours/ns, 0.426 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1543.4 | 1543.4 | 1543.4 | 0.0 | 65.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26581 | 0.26581 | 0.26581 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 804.65 | 804.65 | 804.65 | 0.0 | 34.26 Other | | 0.06954 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49054e+06 ave 6.49054e+06 max 6.49054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490537 Ave neighs/atom = 811.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.930568691336, Press = 58.8732480454113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -1576439.9 -68360.902 -1583162.2 -68652.411 281.93655 281.93655 47407.073 47407.073 -18522.936 -18768.365 73000 -1576276.1 -68353.802 -1583107.9 -68650.056 286.52632 286.52632 47411.812 47411.812 -5910.0199 -5988.3277 Loop time of 2359.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.461 hours/ns, 0.424 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1550 | 1550 | 1550 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26912 | 0.26912 | 0.26912 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 809.36 | 809.36 | 809.36 | 0.0 | 34.30 Other | | 0.07072 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49185e+06 ave 6.49185e+06 max 6.49185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491846 Ave neighs/atom = 811.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.934802245059, Press = 59.9307330029367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -1576276.1 -68353.802 -1583107.9 -68650.056 286.52632 286.52632 47411.812 47411.812 -5910.0199 -5988.3277 74000 -1576364.8 -68357.649 -1583172.7 -68652.867 285.52367 285.52367 47405.858 47405.858 31804.25 32225.656 Loop time of 2364.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.836 hours/ns, 0.423 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1550.6 | 1550.6 | 1550.6 | 0.0 | 65.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27099 | 0.27099 | 0.27099 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 813.67 | 813.67 | 813.67 | 0.0 | 34.41 Other | | 0.07073 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49105e+06 ave 6.49105e+06 max 6.49105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491050 Ave neighs/atom = 811.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.937908738909, Press = 62.4971372148552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -1576364.8 -68357.649 -1583172.7 -68652.867 285.52367 285.52367 47405.858 47405.858 31804.25 32225.656 75000 -1576339.1 -68356.533 -1583152.6 -68651.993 285.75795 285.75795 47417.78 47417.78 6058.2624 6138.5344 Loop time of 2366.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 657.336 hours/ns, 0.423 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1550 | 1550 | 1550 | 0.0 | 65.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26757 | 0.26757 | 0.26757 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 816.06 | 816.06 | 816.06 | 0.0 | 34.49 Other | | 0.06961 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49141e+06 ave 6.49141e+06 max 6.49141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491409 Ave neighs/atom = 811.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.922665626115, Press = 61.3625301783343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -1576339.1 -68356.533 -1583152.6 -68651.993 285.75795 285.75795 47417.78 47417.78 6058.2624 6138.5344 76000 -1576391.4 -68358.801 -1583235.8 -68655.601 287.05432 287.05432 47409.476 47409.476 13262.059 13437.782 Loop time of 2378.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.762 hours/ns, 0.420 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1561.1 | 1561.1 | 1561.1 | 0.0 | 65.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26993 | 0.26993 | 0.26993 | 0.0 | 0.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 817.35 | 817.35 | 817.35 | 0.0 | 34.36 Other | | 0.07051 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48944e+06 ave 6.48944e+06 max 6.48944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489437 Ave neighs/atom = 811.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.922876837905, Press = 41.0470182439626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -1576391.4 -68358.801 -1583235.8 -68655.601 287.05432 287.05432 47409.476 47409.476 13262.059 13437.782 77000 -1576248.9 -68352.622 -1583154.7 -68652.084 289.62831 289.62831 47411.79 47411.79 -1297.1014 -1314.288 Loop time of 2398.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 666.114 hours/ns, 0.417 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1572.8 | 1572.8 | 1572.8 | 0.0 | 65.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26964 | 0.26964 | 0.26964 | 0.0 | 0.01 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 824.9 | 824.9 | 824.9 | 0.0 | 34.40 Other | | 0.07119 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49082e+06 ave 6.49082e+06 max 6.49082e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490818 Ave neighs/atom = 811.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.92871051763, Press = 42.2268384079928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -1576248.9 -68352.622 -1583154.7 -68652.084 289.62831 289.62831 47411.79 47411.79 -1297.1014 -1314.288 78000 -1576353 -68357.133 -1583210.1 -68654.485 287.58787 287.58787 47412.769 47412.769 10146.933 10281.38 Loop time of 2049.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.042 ns/day, 569.319 hours/ns, 0.488 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1333.6 | 1333.6 | 1333.6 | 0.0 | 65.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23901 | 0.23901 | 0.23901 | 0.0 | 0.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 715.65 | 715.65 | 715.65 | 0.0 | 34.92 Other | | 0.06188 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49048e+06 ave 6.49048e+06 max 6.49048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490480 Ave neighs/atom = 811.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.943712339827, Press = 40.1765252137972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -1576353 -68357.133 -1583210.1 -68654.485 287.58787 287.58787 47412.769 47412.769 10146.933 10281.38 79000 -1576243.4 -68352.381 -1583067.2 -68648.292 286.19408 286.19408 47416.238 47416.238 -4666.0887 -4727.9144 Loop time of 1513.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 420.437 hours/ns, 0.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 965.2 | 965.2 | 965.2 | 0.0 | 63.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18214 | 0.18214 | 0.18214 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 548.15 | 548.15 | 548.15 | 0.0 | 36.22 Other | | 0.04483 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49028e+06 ave 6.49028e+06 max 6.49028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490281 Ave neighs/atom = 811.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.939832484374, Press = 41.0012941531769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -1576243.4 -68352.381 -1583067.2 -68648.292 286.19408 286.19408 47416.238 47416.238 -4666.0887 -4727.9143 80000 -1576340.2 -68356.58 -1583239.9 -68655.78 289.37476 289.37476 47418.842 47418.842 -3351.1628 -3395.5657 Loop time of 1527.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 424.168 hours/ns, 0.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 971.12 | 971.12 | 971.12 | 0.0 | 63.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18441 | 0.18441 | 0.18441 | 0.0 | 0.01 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 555.65 | 555.65 | 555.65 | 0.0 | 36.39 Other | | 0.04579 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48987e+06 ave 6.48987e+06 max 6.48987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489872 Ave neighs/atom = 811.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.936146633993, Press = 39.8387618285241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -1576340.2 -68356.58 -1583239.9 -68655.78 289.37476 289.37476 47418.842 47418.842 -3351.1628 -3395.5657 81000 -1576362.8 -68357.562 -1583200.3 -68654.061 286.76231 286.76231 47410.062 47410.062 21237.513 21518.91 Loop time of 1521.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 422.583 hours/ns, 0.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 967.34 | 967.34 | 967.34 | 0.0 | 63.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18415 | 0.18415 | 0.18415 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 553.73 | 553.73 | 553.73 | 0.0 | 36.40 Other | | 0.04548 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48923e+06 ave 6.48923e+06 max 6.48923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489227 Ave neighs/atom = 811.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.937474603356, Press = 41.5120112632495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -1576362.8 -68357.562 -1583200.3 -68654.061 286.76231 286.76231 47410.062 47410.062 21237.513 21518.91 82000 -1576481.7 -68362.715 -1583198.5 -68653.985 281.70536 281.70536 47409.461 47409.461 27195.426 27555.765 Loop time of 1461.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 405.910 hours/ns, 0.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 926.13 | 926.13 | 926.13 | 0.0 | 63.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1769 | 0.1769 | 0.1769 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 534.93 | 534.93 | 534.93 | 0.0 | 36.61 Other | | 0.0436 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49104e+06 ave 6.49104e+06 max 6.49104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491045 Ave neighs/atom = 811.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.921420793729, Press = 35.6814957327068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -1576481.7 -68362.715 -1583198.5 -68653.985 281.70536 281.70536 47409.461 47409.461 27195.426 27555.765 83000 -1576382.6 -68358.419 -1583241.5 -68655.849 287.66266 287.66266 47402.924 47402.924 12116.137 12276.675 Loop time of 1467.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 407.501 hours/ns, 0.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 931.44 | 931.44 | 931.44 | 0.0 | 63.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17651 | 0.17651 | 0.17651 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 535.35 | 535.35 | 535.35 | 0.0 | 36.49 Other | | 0.04362 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4907e+06 ave 6.4907e+06 max 6.4907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490698 Ave neighs/atom = 811.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.909487441492, Press = 41.7607561726609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -1576382.6 -68358.419 -1583241.5 -68655.849 287.66266 287.66266 47402.924 47402.924 12116.137 12276.675 84000 -1576347.4 -68356.894 -1583173.8 -68652.915 286.30046 286.30046 47417.286 47417.286 7577.509 7677.911 Loop time of 1599.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.054 ns/day, 444.169 hours/ns, 0.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1022.8 | 1022.8 | 1022.8 | 0.0 | 63.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19656 | 0.19656 | 0.19656 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 575.95 | 575.95 | 575.95 | 0.0 | 36.02 Other | | 0.04823 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49213e+06 ave 6.49213e+06 max 6.49213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492131 Ave neighs/atom = 811.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.905071701939, Press = 35.6059315188271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -1576347.4 -68356.894 -1583173.8 -68652.915 286.30046 286.30046 47417.286 47417.286 7577.509 7677.911 85000 -1576325.6 -68355.947 -1583180.1 -68653.186 287.47879 287.47879 47411.131 47411.131 -36041.823 -36519.378 Loop time of 1679.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.051 ns/day, 466.541 hours/ns, 0.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1079.3 | 1079.3 | 1079.3 | 0.0 | 64.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20956 | 0.20956 | 0.20956 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 600.03 | 600.03 | 600.03 | 0.0 | 35.73 Other | | 0.05304 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49041e+06 ave 6.49041e+06 max 6.49041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490407 Ave neighs/atom = 811.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.904711337692, Press = 28.2304644818409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -1576325.6 -68355.947 -1583180.1 -68653.186 287.47879 287.47879 47411.131 47411.131 -36041.823 -36519.378 86000 -1576250 -68352.67 -1583159 -68652.273 289.76475 289.76475 47423.618 47423.618 -2197.4421 -2226.5582 Loop time of 1545.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.056 ns/day, 429.438 hours/ns, 0.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 986.55 | 986.55 | 986.55 | 0.0 | 63.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18828 | 0.18828 | 0.18828 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 559.19 | 559.19 | 559.19 | 0.0 | 36.17 Other | | 0.04707 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49077e+06 ave 6.49077e+06 max 6.49077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490770 Ave neighs/atom = 811.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.902933653627, Press = 26.3261147850588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -1576250 -68352.67 -1583159 -68652.273 289.76475 289.76475 47423.618 47423.618 -2197.4421 -2226.5582 87000 -1576352.8 -68357.126 -1583243.7 -68655.944 289.00578 289.00578 47413.227 47413.227 -2183.7897 -2212.7249 Loop time of 1457.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 404.725 hours/ns, 0.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 922.64 | 922.64 | 922.64 | 0.0 | 63.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1792 | 0.1792 | 0.1792 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 534.15 | 534.15 | 534.15 | 0.0 | 36.66 Other | | 0.04375 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48878e+06 ave 6.48878e+06 max 6.48878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488785 Ave neighs/atom = 811.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.914158979259, Press = 19.5242775719734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -1576352.8 -68357.126 -1583243.7 -68655.944 289.00578 289.00578 47413.227 47413.227 -2183.7897 -2212.7249 88000 -1576344.9 -68356.784 -1583189.5 -68653.592 287.06151 287.06151 47412.56 47412.56 18868.507 19118.515 Loop time of 1457.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 404.875 hours/ns, 0.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 925.04 | 925.04 | 925.04 | 0.0 | 63.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17522 | 0.17522 | 0.17522 | 0.0 | 0.01 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 532.29 | 532.29 | 532.29 | 0.0 | 36.52 Other | | 0.04327 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49043e+06 ave 6.49043e+06 max 6.49043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490431 Ave neighs/atom = 811.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.91829396147, Press = 8.25451702456553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -1576344.9 -68356.784 -1583189.5 -68653.592 287.06151 287.06151 47412.56 47412.56 18868.507 19118.515 89000 -1576175.2 -68349.424 -1583021.5 -68646.309 287.13577 287.13577 47425.664 47425.664 -14005.993 -14191.573 Loop time of 1463.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.615 hours/ns, 0.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 929.59 | 929.59 | 929.59 | 0.0 | 63.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17639 | 0.17639 | 0.17639 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 534 | 534 | 534 | 0.0 | 36.48 Other | | 0.04346 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49013e+06 ave 6.49013e+06 max 6.49013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490130 Ave neighs/atom = 811.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.930749240475, Press = 11.3400346368841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -1576175.2 -68349.424 -1583021.5 -68646.309 287.13577 287.13577 47425.664 47425.664 -14005.993 -14191.573 90000 -1576534.1 -68364.988 -1583390.5 -68662.31 287.55871 287.55871 47403.184 47403.184 -3359.8144 -3404.332 Loop time of 1456.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 404.689 hours/ns, 0.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 923.9 | 923.9 | 923.9 | 0.0 | 63.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17663 | 0.17663 | 0.17663 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 532.76 | 532.76 | 532.76 | 0.0 | 36.57 Other | | 0.04375 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48887e+06 ave 6.48887e+06 max 6.48887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488873 Ave neighs/atom = 811.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 286.936970632995, Press = 14.6004418185997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -1576534.1 -68364.988 -1583390.5 -68662.31 287.55871 287.55871 47403.184 47403.184 -3359.8144 -3404.332 91000 -1576395.4 -68358.976 -1583145.7 -68651.694 283.10574 283.10574 47409.744 47409.744 8132.2916 8240.0445 Loop time of 1462.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.348 hours/ns, 0.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 926.1 | 926.1 | 926.1 | 0.0 | 63.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17627 | 0.17627 | 0.17627 | 0.0 | 0.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 536.53 | 536.53 | 536.53 | 0.0 | 36.68 Other | | 0.04358 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49179e+06 ave 6.49179e+06 max 6.49179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491791 Ave neighs/atom = 811.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.926560418651, Press = 12.8247645173557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -1576395.4 -68358.976 -1583145.7 -68651.694 283.10574 283.10574 47409.744 47409.744 8132.2916 8240.0445 92000 -1576281.3 -68354.025 -1583167.6 -68652.644 288.81392 288.81392 47413.319 47413.319 14638.372 14832.33 Loop time of 1472.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 408.911 hours/ns, 0.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 933.32 | 933.32 | 933.32 | 0.0 | 63.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17754 | 0.17754 | 0.17754 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 538.53 | 538.53 | 538.53 | 0.0 | 36.58 Other | | 0.04397 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49134e+06 ave 6.49134e+06 max 6.49134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491345 Ave neighs/atom = 811.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.928419687706, Press = 19.7266527379532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -1576281.3 -68354.025 -1583167.6 -68652.644 288.81392 288.81392 47413.319 47413.319 14638.372 14832.33 93000 -1576396.1 -68359.002 -1583210.9 -68654.521 285.81432 285.81432 47419.372 47419.372 -11671.014 -11825.655 Loop time of 1486.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 412.909 hours/ns, 0.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 944.89 | 944.89 | 944.89 | 0.0 | 63.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17846 | 0.17846 | 0.17846 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 541.36 | 541.36 | 541.36 | 0.0 | 36.42 Other | | 0.04417 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49006e+06 ave 6.49006e+06 max 6.49006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490063 Ave neighs/atom = 811.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.925528586761, Press = 20.9537211310916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -1576396.1 -68359.002 -1583210.9 -68654.521 285.81432 285.81432 47419.372 47419.372 -11671.014 -11825.655 94000 -1576329.2 -68356.103 -1583122.5 -68650.687 284.91043 284.91043 47413.453 47413.453 22450.381 22747.849 Loop time of 1478.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 410.668 hours/ns, 0.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 940.98 | 940.98 | 940.98 | 0.0 | 63.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17782 | 0.17782 | 0.17782 | 0.0 | 0.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 537.2 | 537.2 | 537.2 | 0.0 | 36.34 Other | | 0.04401 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48997e+06 ave 6.48997e+06 max 6.48997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489966 Ave neighs/atom = 811.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.926618998637, Press = 21.6799819088265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 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 -1576329.2 -68356.103 -1583122.5 -68650.687 284.91043 284.91043 47413.453 47413.453 22450.381 22747.849 95000 -1576291.3 -68354.459 -1583213.7 -68654.643 290.32607 290.32607 47405.95 47405.95 -7907.8943 -8012.6739 Loop time of 1496.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 415.623 hours/ns, 0.668 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 950.32 | 950.32 | 950.32 | 0.0 | 63.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17911 | 0.17911 | 0.17911 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 545.69 | 545.69 | 545.69 | 0.0 | 36.47 Other | | 0.04451 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49008e+06 ave 6.49008e+06 max 6.49008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490082 Ave neighs/atom = 811.26 Neighbor list builds = 0 Dangerous builds = 0