# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.049998879432679*${_u_distance} variable latticeconst_converted equal 4.049998879432679*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04999887943268 Lattice spacing in x,y,z = 4.0499989 4.0499989 4.0499989 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499989 40.499989 40.499989) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.0698596988 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*1*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.0698596988*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.0698596988 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_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/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.751 -13267.751 -13439.96 -13439.96 333.15 333.15 66430.07 66430.07 2768.9234 2768.9234 1000 -13066.081 -13066.081 -13242.607 -13242.607 341.50204 341.50204 68287.782 68287.782 91.947093 91.947093 Loop time of 55.8035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.501 hours/ns, 17.920 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.544 | 55.544 | 55.544 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058588 | 0.058588 | 0.058588 | 0.0 | 0.10 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.18214 | 0.18214 | 0.18214 | 0.0 | 0.33 Other | | 0.01915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13066.081 -13066.081 -13242.607 -13242.607 341.50204 341.50204 68287.782 68287.782 91.947093 91.947093 2000 -13088.338 -13088.338 -13258.036 -13258.036 328.29225 328.29225 68131.675 68131.675 135.06557 135.06557 Loop time of 55.5705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.436 hours/ns, 17.995 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.33 | 55.33 | 55.33 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038774 | 0.038774 | 0.038774 | 0.0 | 0.07 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.1819 | 0.1819 | 0.1819 | 0.0 | 0.33 Other | | 0.0194 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320196.0 ave 320196 max 320196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320196 Ave neighs/atom = 80.049000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13088.338 -13088.338 -13258.036 -13258.036 328.29225 328.29225 68131.675 68131.675 135.06557 135.06557 3000 -13075.79 -13075.79 -13251.244 -13251.244 339.42864 339.42864 68202.454 68202.454 112.16179 112.16179 Loop time of 57.0298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.515 ns/day, 15.842 hours/ns, 17.535 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.805 | 56.805 | 56.805 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038904 | 0.038904 | 0.038904 | 0.0 | 0.07 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.1658 | 0.1658 | 0.1658 | 0.0 | 0.29 Other | | 0.02002 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320332.0 ave 320332 max 320332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320332 Ave neighs/atom = 80.083000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13075.79 -13075.79 -13251.244 -13251.244 339.42864 339.42864 68202.454 68202.454 112.16179 112.16179 4000 -13084.92 -13084.92 -13256.201 -13256.201 331.35504 331.35504 68163.58 68163.58 30.025814 30.025814 Loop time of 55.2705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.353 hours/ns, 18.093 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.006 | 55.006 | 55.006 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062237 | 0.062237 | 0.062237 | 0.0 | 0.11 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.18224 | 0.18224 | 0.18224 | 0.0 | 0.33 Other | | 0.0196 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320320.0 ave 320320 max 320320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320320 Ave neighs/atom = 80.080000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13084.92 -13084.92 -13256.201 -13256.201 331.35504 331.35504 68163.58 68163.58 30.025814 30.025814 5000 -13077.099 -13077.099 -13252.599 -13252.599 339.5168 339.5168 68235.501 68235.501 -329.16396 -329.16396 Loop time of 52.8853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.690 hours/ns, 18.909 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.645 | 52.645 | 52.645 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039209 | 0.039209 | 0.039209 | 0.0 | 0.07 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.18074 | 0.18074 | 0.18074 | 0.0 | 0.34 Other | | 0.02037 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320356.0 ave 320356 max 320356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320356 Ave neighs/atom = 80.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.841348213355, Press = 146.607142387103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13077.099 -13077.099 -13252.599 -13252.599 339.5168 339.5168 68235.501 68235.501 -329.16396 -329.16396 6000 -13084.737 -13084.737 -13256.286 -13256.286 331.87382 331.87382 68284.519 68284.519 -1073.2169 -1073.2169 Loop time of 52.3521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.542 hours/ns, 19.101 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.102 | 52.102 | 52.102 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038938 | 0.038938 | 0.038938 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.17161 | 0.17161 | 0.17161 | 0.0 | 0.33 Other | | 0.0394 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320206.0 ave 320206 max 320206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320206 Ave neighs/atom = 80.051500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.066448780528, Press = -4.90923669321267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13084.737 -13084.737 -13256.286 -13256.286 331.87382 331.87382 68284.519 68284.519 -1073.2169 -1073.2169 7000 -13079.039 -13079.039 -13252.097 -13252.097 334.79266 334.79266 68175.222 68175.222 342.78336 342.78336 Loop time of 56.5351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.528 ns/day, 15.704 hours/ns, 17.688 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.283 | 56.283 | 56.283 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053348 | 0.053348 | 0.053348 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.17911 | 0.17911 | 0.17911 | 0.0 | 0.32 Other | | 0.01957 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320180.0 ave 320180 max 320180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320180 Ave neighs/atom = 80.045000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.331048645451, Press = -21.0890186372832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13079.039 -13079.039 -13252.097 -13252.097 334.79266 334.79266 68175.222 68175.222 342.78336 342.78336 8000 -13083.691 -13083.691 -13256.216 -13256.216 333.75983 333.75983 68037.733 68037.733 1284.5981 1284.5981 Loop time of 55.4782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.411 hours/ns, 18.025 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.179 | 55.179 | 55.179 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059037 | 0.059037 | 0.059037 | 0.0 | 0.11 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.22093 | 0.22093 | 0.22093 | 0.0 | 0.40 Other | | 0.01936 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320350.0 ave 320350 max 320350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320350 Ave neighs/atom = 80.087500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.922875289246, Press = 7.94004507527348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13083.691 -13083.691 -13256.216 -13256.216 333.75983 333.75983 68037.733 68037.733 1284.5981 1284.5981 9000 -13079.959 -13079.959 -13254.015 -13254.015 336.72418 336.72418 68194.135 68194.135 -36.858685 -36.858685 Loop time of 55.8914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.525 hours/ns, 17.892 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.624 | 55.624 | 55.624 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03955 | 0.03955 | 0.03955 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20811 | 0.20811 | 0.20811 | 0.0 | 0.37 Other | | 0.01953 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320700.0 ave 320700 max 320700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320700 Ave neighs/atom = 80.175000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.878774220816, Press = 8.06641013289519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13079.959 -13079.959 -13254.015 -13254.015 336.72418 336.72418 68194.135 68194.135 -36.858685 -36.858685 10000 -13082.836 -13082.836 -13256.331 -13256.331 335.6386 335.6386 68246.196 68246.196 -755.33686 -755.33686 Loop time of 54.9752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.271 hours/ns, 18.190 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.719 | 54.719 | 54.719 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038791 | 0.038791 | 0.038791 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.19804 | 0.19804 | 0.19804 | 0.0 | 0.36 Other | | 0.01914 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320332.0 ave 320332 max 320332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320332 Ave neighs/atom = 80.083000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.724867601521, Press = 2.08999436407167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13082.836 -13082.836 -13256.331 -13256.331 335.6386 335.6386 68246.196 68246.196 -755.33686 -755.33686 11000 -13081.181 -13081.181 -13252.546 -13252.546 331.51745 331.51745 68184.54 68184.54 146.21301 146.21301 Loop time of 54.4155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.115 hours/ns, 18.377 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.168 | 54.168 | 54.168 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038878 | 0.038878 | 0.038878 | 0.0 | 0.07 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.18913 | 0.18913 | 0.18913 | 0.0 | 0.35 Other | | 0.01939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320056.0 ave 320056 max 320056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320056 Ave neighs/atom = 80.014000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.674641901969, Press = -1.95729537102337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13081.181 -13081.181 -13252.546 -13252.546 331.51745 331.51745 68184.54 68184.54 146.21301 146.21301 12000 -13075.387 -13075.387 -13250.775 -13250.775 339.30084 339.30084 68141.413 68141.413 752.66603 752.66603 Loop time of 57.4937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.970 hours/ns, 17.393 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.232 | 57.232 | 57.232 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038964 | 0.038964 | 0.038964 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20399 | 0.20399 | 0.20399 | 0.0 | 0.35 Other | | 0.01917 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320444.0 ave 320444 max 320444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320444 Ave neighs/atom = 80.111000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.691679707389, Press = 0.572169316342899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13075.387 -13075.387 -13250.775 -13250.775 339.30084 339.30084 68141.413 68141.413 752.66603 752.66603 13000 -13082.855 -13082.855 -13254.691 -13254.691 332.42751 332.42751 68165.277 68165.277 80.052559 80.052559 Loop time of 55.4627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.406 hours/ns, 18.030 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.191 | 55.191 | 55.191 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064841 | 0.064841 | 0.064841 | 0.0 | 0.12 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.18714 | 0.18714 | 0.18714 | 0.0 | 0.34 Other | | 0.01946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320604.0 ave 320604 max 320604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320604 Ave neighs/atom = 80.151000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.983758842739, Press = 5.05773393311751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13082.855 -13082.855 -13254.691 -13254.691 332.42751 332.42751 68165.277 68165.277 80.052559 80.052559 14000 -13080.325 -13080.325 -13251.304 -13251.304 330.77092 330.77092 68351.828 68351.828 -1375.3225 -1375.3225 Loop time of 58.9353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.371 hours/ns, 16.968 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.629 | 58.629 | 58.629 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038822 | 0.038822 | 0.038822 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.20762 | 0.20762 | 0.20762 | 0.0 | 0.35 Other | | 0.05933 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320566.0 ave 320566 max 320566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320566 Ave neighs/atom = 80.141500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.942300014081, Press = 1.77698364723291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13080.325 -13080.325 -13251.304 -13251.304 330.77092 330.77092 68351.828 68351.828 -1375.3225 -1375.3225 15000 -13081.238 -13081.238 -13253.901 -13253.901 334.0267 334.0267 68258.207 68258.207 -663.59651 -663.59651 Loop time of 57.3289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.925 hours/ns, 17.443 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.064 | 57.064 | 57.064 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03878 | 0.03878 | 0.03878 | 0.0 | 0.07 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.20696 | 0.20696 | 0.20696 | 0.0 | 0.36 Other | | 0.0195 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319932.0 ave 319932 max 319932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319932 Ave neighs/atom = 79.983000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.041442194918, Press = -3.68557860971206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13081.238 -13081.238 -13253.901 -13253.901 334.0267 334.0267 68258.207 68258.207 -663.59651 -663.59651 16000 -13086.264 -13086.264 -13256.63 -13256.63 329.58536 329.58536 68108.482 68108.482 529.39866 529.39866 Loop time of 54.1969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.055 hours/ns, 18.451 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.97 | 53.97 | 53.97 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03871 | 0.03871 | 0.03871 | 0.0 | 0.07 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.16829 | 0.16829 | 0.16829 | 0.0 | 0.31 Other | | 0.01953 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320192.0 ave 320192 max 320192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320192 Ave neighs/atom = 80.048000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.914261269585, Press = 1.47192478376509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13086.264 -13086.264 -13256.63 -13256.63 329.58536 329.58536 68108.482 68108.482 529.39866 529.39866 17000 -13080.678 -13080.678 -13254.947 -13254.947 337.135 337.135 68201.177 68201.177 -217.51519 -217.51519 Loop time of 54.8034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.223 hours/ns, 18.247 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.558 | 54.558 | 54.558 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038662 | 0.038662 | 0.038662 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18729 | 0.18729 | 0.18729 | 0.0 | 0.34 Other | | 0.0196 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320524.0 ave 320524 max 320524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320524 Ave neighs/atom = 80.131000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.865229745833, Press = 0.370860084825014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13080.678 -13080.678 -13254.947 -13254.947 337.135 337.135 68201.177 68201.177 -217.51519 -217.51519 18000 -13084.551 -13084.551 -13255.425 -13255.425 330.56606 330.56606 68154.465 68154.465 142.76446 142.76446 Loop time of 54.9948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.276 hours/ns, 18.184 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.743 | 54.743 | 54.743 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041592 | 0.041592 | 0.041592 | 0.0 | 0.08 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18883 | 0.18883 | 0.18883 | 0.0 | 0.34 Other | | 0.0214 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320298.0 ave 320298 max 320298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320298 Ave neighs/atom = 80.074500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.78440573092, Press = 0.224251134691338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13084.551 -13084.551 -13255.425 -13255.425 330.56606 330.56606 68154.465 68154.465 142.76446 142.76446 19000 -13081.032 -13081.032 -13252.671 -13252.671 332.04724 332.04724 68137.578 68137.578 593.98008 593.98008 Loop time of 53.6062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.891 hours/ns, 18.655 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.341 | 53.341 | 53.341 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038581 | 0.038581 | 0.038581 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.20708 | 0.20708 | 0.20708 | 0.0 | 0.39 Other | | 0.01939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320498.0 ave 320498 max 320498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320498 Ave neighs/atom = 80.124500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.679717427618, Press = 0.544004678925644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13081.032 -13081.032 -13252.671 -13252.671 332.04724 332.04724 68137.578 68137.578 593.98008 593.98008 20000 -13083.593 -13083.593 -13254.878 -13254.878 331.36291 331.36291 68187.542 68187.542 -40.04832 -40.04832 Loop time of 51.8934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.415 hours/ns, 19.270 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.624 | 51.624 | 51.624 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059033 | 0.059033 | 0.059033 | 0.0 | 0.11 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.19051 | 0.19051 | 0.19051 | 0.0 | 0.37 Other | | 0.0194 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320376.0 ave 320376 max 320376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320376 Ave neighs/atom = 80.094000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.712717266094, Press = 1.93580331765742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13083.593 -13083.593 -13254.878 -13254.878 331.36291 331.36291 68187.542 68187.542 -40.04832 -40.04832 21000 -13078.048 -13078.048 -13251.345 -13251.345 335.25372 335.25372 68302.389 68302.389 -900.33127 -900.33127 Loop time of 54.2132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.059 hours/ns, 18.446 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.96 | 53.96 | 53.96 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038999 | 0.038999 | 0.038999 | 0.0 | 0.07 Output | 6.2e-05 | 6.2e-05 | 6.2e-05 | 0.0 | 0.00 Modify | 0.19485 | 0.19485 | 0.19485 | 0.0 | 0.36 Other | | 0.01951 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320356.0 ave 320356 max 320356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320356 Ave neighs/atom = 80.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.612689740743, Press = 0.314441451571922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13078.048 -13078.048 -13251.345 -13251.345 335.25372 335.25372 68302.389 68302.389 -900.33127 -900.33127 22000 -13083.859 -13083.859 -13253.351 -13253.351 327.89488 327.89488 68160.687 68160.687 286.17104 286.17104 Loop time of 57.1831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.511 ns/day, 15.884 hours/ns, 17.488 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.818 | 56.818 | 56.818 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039074 | 0.039074 | 0.039074 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.26137 | 0.26137 | 0.26137 | 0.0 | 0.46 Other | | 0.06452 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319986.0 ave 319986 max 319986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319986 Ave neighs/atom = 79.996500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.66381316087, Press = -1.44658280315547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13083.859 -13083.859 -13253.351 -13253.351 327.89488 327.89488 68160.687 68160.687 286.17104 286.17104 23000 -13077.407 -13077.407 -13252.995 -13252.995 339.68661 339.68661 68110.547 68110.547 852.59999 852.59999 Loop time of 55.2412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.345 hours/ns, 18.102 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.912 | 54.912 | 54.912 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039427 | 0.039427 | 0.039427 | 0.0 | 0.07 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.20967 | 0.20967 | 0.20967 | 0.0 | 0.38 Other | | 0.07953 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320526.0 ave 320526 max 320526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320526 Ave neighs/atom = 80.131500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.720905192093, Press = 0.975110991256972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13077.407 -13077.407 -13252.995 -13252.995 339.68661 339.68661 68110.547 68110.547 852.59999 852.59999 24000 -13088.872 -13088.872 -13256.875 -13256.875 325.01269 325.01269 68166.107 68166.107 -100.99606 -100.99606 Loop time of 53.68 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.911 hours/ns, 18.629 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.434 | 53.434 | 53.434 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038796 | 0.038796 | 0.038796 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18769 | 0.18769 | 0.18769 | 0.0 | 0.35 Other | | 0.01967 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320604.0 ave 320604 max 320604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320604 Ave neighs/atom = 80.151000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.693673679075, Press = 4.98668304584688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13088.872 -13088.872 -13256.875 -13256.875 325.01269 325.01269 68166.107 68166.107 -100.99606 -100.99606 25000 -13081.645 -13081.645 -13253.828 -13253.828 333.1006 333.1006 68320.068 68320.068 -1239.9629 -1239.9629 Loop time of 54.4946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.137 hours/ns, 18.350 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.248 | 54.248 | 54.248 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03907 | 0.03907 | 0.03907 | 0.0 | 0.07 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18824 | 0.18824 | 0.18824 | 0.0 | 0.35 Other | | 0.01946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320394.0 ave 320394 max 320394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320394 Ave neighs/atom = 80.098500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.609026509232, Press = 0.575889651602154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13081.645 -13081.645 -13253.828 -13253.828 333.1006 333.1006 68320.068 68320.068 -1239.9629 -1239.9629 26000 -13087.66 -13087.66 -13257.499 -13257.499 328.56376 328.56376 68146.274 68146.274 -10.079167 -10.079167 Loop time of 49.2101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.756 ns/day, 13.669 hours/ns, 20.321 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.97 | 48.97 | 48.97 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049044 | 0.049044 | 0.049044 | 0.0 | 0.10 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.17192 | 0.17192 | 0.17192 | 0.0 | 0.35 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319978.0 ave 319978 max 319978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319978 Ave neighs/atom = 79.994500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.604502901132, Press = -0.717340080251075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13087.66 -13087.66 -13257.499 -13257.499 328.56376 328.56376 68146.274 68146.274 -10.079167 -10.079167 27000 -13077.751 -13077.751 -13255.166 -13255.166 343.2214 343.2214 68138.953 68138.953 441.10841 441.10841 Loop time of 48.6844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.523 hours/ns, 20.540 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.434 | 48.434 | 48.434 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038709 | 0.038709 | 0.038709 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.19277 | 0.19277 | 0.19277 | 0.0 | 0.40 Other | | 0.01936 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320314.0 ave 320314 max 320314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320314 Ave neighs/atom = 80.078500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.56740565509, Press = 0.200406659067277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13077.751 -13077.751 -13255.166 -13255.166 343.2214 343.2214 68138.953 68138.953 441.10841 441.10841 28000 -13081.907 -13081.907 -13254.811 -13254.811 334.49535 334.49535 68200.775 68200.775 -227.95606 -227.95606 Loop time of 51.4223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.284 hours/ns, 19.447 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.136 | 51.136 | 51.136 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039079 | 0.039079 | 0.039079 | 0.0 | 0.08 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.20818 | 0.20818 | 0.20818 | 0.0 | 0.40 Other | | 0.03946 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320392.0 ave 320392 max 320392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320392 Ave neighs/atom = 80.098000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.584522710943, Press = 2.13365187477251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13081.907 -13081.907 -13254.811 -13254.811 334.49535 334.49535 68200.775 68200.775 -227.95606 -227.95606 29000 -13085.16 -13085.16 -13256.661 -13256.661 331.7792 331.7792 68279.425 68279.425 -1175.3885 -1175.3885 Loop time of 50.0187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.894 hours/ns, 19.993 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.793 | 49.793 | 49.793 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03861 | 0.03861 | 0.03861 | 0.0 | 0.08 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16797 | 0.16797 | 0.16797 | 0.0 | 0.34 Other | | 0.01946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320240.0 ave 320240 max 320240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320240 Ave neighs/atom = 80.060000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.615755294308, Press = -0.0848644209127014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13085.16 -13085.16 -13256.661 -13256.661 331.7792 331.7792 68279.425 68279.425 -1175.3885 -1175.3885 30000 -13076.295 -13076.295 -13247.915 -13247.915 332.01039 332.01039 68191.755 68191.755 474.57738 474.57738 Loop time of 49.3505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.708 hours/ns, 20.263 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.121 | 49.121 | 49.121 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04261 | 0.04261 | 0.04261 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 0.34 Other | | 0.01938 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319954.0 ave 319954 max 319954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319954 Ave neighs/atom = 79.988500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.634642498281, Press = -1.42280075464673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13076.295 -13076.295 -13247.915 -13247.915 332.01039 332.01039 68191.755 68191.755 474.57738 474.57738 31000 -13081.456 -13081.456 -13254.703 -13254.703 335.15681 335.15681 68055.619 68055.619 1239.3725 1239.3725 Loop time of 52.2856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.524 hours/ns, 19.126 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.039 | 52.039 | 52.039 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058667 | 0.058667 | 0.058667 | 0.0 | 0.11 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16859 | 0.16859 | 0.16859 | 0.0 | 0.32 Other | | 0.01918 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320338.0 ave 320338 max 320338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320338 Ave neighs/atom = 80.084500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.74653973457, Press = 1.64776381785015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13081.456 -13081.456 -13254.703 -13254.703 335.15681 335.15681 68055.619 68055.619 1239.3725 1239.3725 32000 -13076.195 -13076.195 -13249.455 -13249.455 335.18239 335.18239 68247.166 68247.166 -252.01413 -252.01413 Loop time of 50.3539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.716 ns/day, 13.987 hours/ns, 19.859 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.128 | 50.128 | 50.128 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03899 | 0.03899 | 0.03899 | 0.0 | 0.08 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16747 | 0.16747 | 0.16747 | 0.0 | 0.33 Other | | 0.0196 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320680.0 ave 320680 max 320680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320680 Ave neighs/atom = 80.170000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.802940029647, Press = 1.80354544133421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13076.195 -13076.195 -13249.455 -13249.455 335.18239 335.18239 68247.166 68247.166 -252.01413 -252.01413 33000 -13082.003 -13082.003 -13256.13 -13256.13 336.86106 336.86106 68237.621 68237.621 -676.51122 -676.51122 Loop time of 49.7485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.819 hours/ns, 20.101 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.472 | 49.472 | 49.472 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038804 | 0.038804 | 0.038804 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.21851 | 0.21851 | 0.21851 | 0.0 | 0.44 Other | | 0.01942 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320256.0 ave 320256 max 320256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320256 Ave neighs/atom = 80.064000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869898366121, Press = 0.239510849893956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13082.003 -13082.003 -13256.13 -13256.13 336.86106 336.86106 68237.621 68237.621 -676.51122 -676.51122 34000 -13079.379 -13079.379 -13250.084 -13250.084 330.24 330.24 68233.293 68233.293 -169.1753 -169.1753 Loop time of 46.5292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.925 hours/ns, 21.492 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.303 | 46.303 | 46.303 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038493 | 0.038493 | 0.038493 | 0.0 | 0.08 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16744 | 0.16744 | 0.16744 | 0.0 | 0.36 Other | | 0.02007 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320220.0 ave 320220 max 320220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320220 Ave neighs/atom = 80.055000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.837572024001, Press = 0.0332555441231194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13079.379 -13079.379 -13250.084 -13250.084 330.24 330.24 68233.293 68233.293 -169.1753 -169.1753 35000 -13088.403 -13088.403 -13257.233 -13257.233 326.61265 326.61265 68071.26 68071.26 764.29175 764.29175 Loop time of 44.7668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.435 hours/ns, 22.338 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.544 | 44.544 | 44.544 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03807 | 0.03807 | 0.03807 | 0.0 | 0.09 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.16611 | 0.16611 | 0.16611 | 0.0 | 0.37 Other | | 0.01906 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320334.0 ave 320334 max 320334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320334 Ave neighs/atom = 80.083500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785627214019, Press = 0.378589991730279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13088.403 -13088.403 -13257.233 -13257.233 326.61265 326.61265 68071.26 68071.26 764.29175 764.29175 36000 -13085.58 -13085.58 -13256.341 -13256.341 330.34931 330.34931 68070.307 68070.307 837.83697 837.83697 Loop time of 44.5936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.387 hours/ns, 22.425 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.37 | 44.37 | 44.37 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03803 | 0.03803 | 0.03803 | 0.0 | 0.09 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16628 | 0.16628 | 0.16628 | 0.0 | 0.37 Other | | 0.01921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320550.0 ave 320550 max 320550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320550 Ave neighs/atom = 80.137500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.792556850152, Press = 1.54937706507351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13085.58 -13085.58 -13256.341 -13256.341 330.34931 330.34931 68070.307 68070.307 837.83697 837.83697 37000 -13078.001 -13078.001 -13250.506 -13250.506 333.72368 333.72368 68363.288 68363.288 -1399.2292 -1399.2292 Loop time of 44.4206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.339 hours/ns, 22.512 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.197 | 44.197 | 44.197 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038214 | 0.038214 | 0.038214 | 0.0 | 0.09 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16577 | 0.16577 | 0.16577 | 0.0 | 0.37 Other | | 0.01912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320612.0 ave 320612 max 320612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320612 Ave neighs/atom = 80.153000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.788969873726, Press = 1.71369963885534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13078.001 -13078.001 -13250.506 -13250.506 333.72368 333.72368 68363.288 68363.288 -1399.2292 -1399.2292 38000 -13086.369 -13086.369 -13255.715 -13255.715 327.61131 327.61131 68230.996 68230.996 -655.3832 -655.3832 Loop time of 44.2925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.303 hours/ns, 22.577 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.071 | 44.071 | 44.071 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037986 | 0.037986 | 0.037986 | 0.0 | 0.09 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.37 Other | | 0.01902 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319854.0 ave 319854 max 319854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319854 Ave neighs/atom = 79.963500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.786290652698, Press = -0.63513009252842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13086.369 -13086.369 -13255.715 -13255.715 327.61131 327.61131 68230.996 68230.996 -655.3832 -655.3832 39000 -13079.61 -13079.61 -13253.511 -13253.511 336.42242 336.42242 68137.94 68137.94 570.24396 570.24396 Loop time of 43.5583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.984 ns/day, 12.100 hours/ns, 22.958 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.338 | 43.338 | 43.338 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037884 | 0.037884 | 0.037884 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.16397 | 0.16397 | 0.16397 | 0.0 | 0.38 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320126.0 ave 320126 max 320126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320126 Ave neighs/atom = 80.031500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.751383049955, Press = 0.171600312581667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13079.61 -13079.61 -13253.511 -13253.511 336.42242 336.42242 68137.94 68137.94 570.24396 570.24396 40000 -13084.032 -13084.032 -13252.941 -13252.941 326.76521 326.76521 68166.28 68166.28 309.66811 309.66811 Loop time of 42.7565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.877 hours/ns, 23.388 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.534 | 42.534 | 42.534 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037111 | 0.037111 | 0.037111 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.39 Other | | 0.01861 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320472.0 ave 320472 max 320472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320472 Ave neighs/atom = 80.118000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.740680831, Press = 0.780609542492307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13084.032 -13084.032 -13252.941 -13252.941 326.76521 326.76521 68166.28 68166.28 309.66811 309.66811 41000 -13080.835 -13080.835 -13252.872 -13252.872 332.81764 332.81764 68284.08 68284.08 -860.38911 -860.38911 Loop time of 42.5114 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.809 hours/ns, 23.523 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.294 | 42.294 | 42.294 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037022 | 0.037022 | 0.037022 | 0.0 | 0.09 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16173 | 0.16173 | 0.16173 | 0.0 | 0.38 Other | | 0.01854 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320506.0 ave 320506 max 320506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320506 Ave neighs/atom = 80.126500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.693217019151, Press = 1.2125193856472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13080.835 -13080.835 -13252.872 -13252.872 332.81764 332.81764 68284.08 68284.08 -860.38911 -860.38911 42000 -13081.377 -13081.377 -13252.909 -13252.909 331.84021 331.84021 68304.342 68304.342 -1051.1242 -1051.1242 Loop time of 42.9283 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.925 hours/ns, 23.295 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.709 | 42.709 | 42.709 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037215 | 0.037215 | 0.037215 | 0.0 | 0.09 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16316 | 0.16316 | 0.16316 | 0.0 | 0.38 Other | | 0.01866 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319992.0 ave 319992 max 319992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319992 Ave neighs/atom = 79.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.694639717527, Press = -0.184598062036927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13081.377 -13081.377 -13252.909 -13252.909 331.84021 331.84021 68304.342 68304.342 -1051.1242 -1051.1242 43000 -13084.77 -13084.77 -13255.562 -13255.562 330.40878 330.40878 68179.824 68179.824 1.0458585 1.0458585 Loop time of 42.8038 on 1 procs for 1000 steps with 4000 atoms Performance: 2.019 ns/day, 11.890 hours/ns, 23.362 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.586 | 42.586 | 42.586 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037238 | 0.037238 | 0.037238 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16219 | 0.16219 | 0.16219 | 0.0 | 0.38 Other | | 0.0187 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320000.0 ave 320000 max 320000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320000 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.703361695969, Press = -0.191220501820202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13084.77 -13084.77 -13255.562 -13255.562 330.40878 330.40878 68179.824 68179.824 1.0458585 1.0458585 44000 -13074.801 -13074.801 -13248.259 -13248.259 335.56771 335.56771 68236.933 68236.933 32.047595 32.047595 Loop time of 42.2692 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.741 hours/ns, 23.658 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.053 | 42.053 | 42.053 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036817 | 0.036817 | 0.036817 | 0.0 | 0.09 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.16087 | 0.16087 | 0.16087 | 0.0 | 0.38 Other | | 0.01853 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320400.0 ave 320400 max 320400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320400 Ave neighs/atom = 80.100000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.751496967431, Press = 0.628305443660874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13074.801 -13074.801 -13248.259 -13248.259 335.56771 335.56771 68236.933 68236.933 32.047595 32.047595 45000 -13082.406 -13082.406 -13252.959 -13252.959 329.94602 329.94602 68246.64 68246.64 -503.14641 -503.14641 Loop time of 43.0569 on 1 procs for 1000 steps with 4000 atoms Performance: 2.007 ns/day, 11.960 hours/ns, 23.225 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.839 | 42.839 | 42.839 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037451 | 0.037451 | 0.037451 | 0.0 | 0.09 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16233 | 0.16233 | 0.16233 | 0.0 | 0.38 Other | | 0.01852 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320400.0 ave 320400 max 320400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320400 Ave neighs/atom = 80.100000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.792859513472, Press = 0.176019596131123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13082.406 -13082.406 -13252.959 -13252.959 329.94602 329.94602 68246.64 68246.64 -503.14641 -503.14641 46000 -13077.856 -13077.856 -13250.878 -13250.878 334.72286 334.72286 68214.762 68214.762 64.126252 64.126252 Loop time of 42.6524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.026 ns/day, 11.848 hours/ns, 23.445 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.433 | 42.433 | 42.433 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037288 | 0.037288 | 0.037288 | 0.0 | 0.09 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16287 | 0.16287 | 0.16287 | 0.0 | 0.38 Other | | 0.01877 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320192.0 ave 320192 max 320192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320192 Ave neighs/atom = 80.048000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.836534068526, Press = -0.988768511685237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13077.856 -13077.856 -13250.878 -13250.878 334.72286 334.72286 68214.762 68214.762 64.126252 64.126252 47000 -13081.661 -13081.661 -13255.296 -13255.296 335.91038 335.91038 68029.116 68029.116 1448.6856 1448.6856 Loop time of 42.6785 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.855 hours/ns, 23.431 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.459 | 42.459 | 42.459 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037062 | 0.037062 | 0.037062 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16429 | 0.16429 | 0.16429 | 0.0 | 0.38 Other | | 0.01854 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320330.0 ave 320330 max 320330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320330 Ave neighs/atom = 80.082500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.87884051982, Press = 0.680258917042327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13081.661 -13081.661 -13255.296 -13255.296 335.91038 335.91038 68029.116 68029.116 1448.6856 1448.6856 48000 -13076.364 -13076.364 -13251.39 -13251.39 338.59979 338.59979 68235.921 68235.921 -198.498 -198.498 Loop time of 42.8453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.901 hours/ns, 23.340 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.628 | 42.628 | 42.628 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03729 | 0.03729 | 0.03729 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.38 Other | | 0.01848 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320734.0 ave 320734 max 320734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320734 Ave neighs/atom = 80.183500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.935863937473, Press = 0.621794695080219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13076.364 -13076.364 -13251.39 -13251.39 338.59979 338.59979 68235.921 68235.921 -198.498 -198.498 49000 -13085.681 -13085.681 -13256.768 -13256.768 330.97807 330.97807 68188.089 68188.089 -192.02913 -192.02913 Loop time of 43.0238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.951 hours/ns, 23.243 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.806 | 42.806 | 42.806 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037163 | 0.037163 | 0.037163 | 0.0 | 0.09 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16248 | 0.16248 | 0.16248 | 0.0 | 0.38 Other | | 0.01859 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320306.0 ave 320306 max 320306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320306 Ave neighs/atom = 80.076500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.944520825087, Press = -0.207491267036464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13085.681 -13085.681 -13256.768 -13256.768 330.97807 330.97807 68188.089 68188.089 -192.02913 -192.02913 50000 -13082.547 -13082.547 -13254.956 -13254.956 333.53509 333.53509 68136.669 68136.669 398.09336 398.09336 Loop time of 43.6035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.981 ns/day, 12.112 hours/ns, 22.934 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.383 | 43.383 | 43.383 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037235 | 0.037235 | 0.037235 | 0.0 | 0.09 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16411 | 0.16411 | 0.16411 | 0.0 | 0.38 Other | | 0.01892 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320466.0 ave 320466 max 320466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320466 Ave neighs/atom = 80.116500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.937291600334, Press = 0.140413926468793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13082.547 -13082.547 -13254.956 -13254.956 333.53509 333.53509 68136.669 68136.669 398.09336 398.09336 51000 -13080.401 -13080.401 -13251.942 -13251.942 331.85783 331.85783 68155.668 68155.668 543.55529 543.55529 Loop time of 43.3538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.043 hours/ns, 23.066 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.134 | 43.134 | 43.134 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037435 | 0.037435 | 0.037435 | 0.0 | 0.09 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.16378 | 0.16378 | 0.16378 | 0.0 | 0.38 Other | | 0.01885 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320644.0 ave 320644 max 320644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320644 Ave neighs/atom = 80.161000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.962516756605, Press = 1.2891773137648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13080.401 -13080.401 -13251.942 -13251.942 331.85783 331.85783 68155.668 68155.668 543.55529 543.55529 52000 -13082.543 -13082.543 -13253.032 -13253.032 329.82136 329.82136 68389.633 68389.633 -1865.6933 -1865.6933 Loop time of 42.7162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.023 ns/day, 11.866 hours/ns, 23.410 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.499 | 42.499 | 42.499 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036942 | 0.036942 | 0.036942 | 0.0 | 0.09 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16149 | 0.16149 | 0.16149 | 0.0 | 0.38 Other | | 0.01855 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320546.0 ave 320546 max 320546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320546 Ave neighs/atom = 80.136500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.961510443565, Press = 0.638322922692214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13082.543 -13082.543 -13253.032 -13253.032 329.82136 329.82136 68389.633 68389.633 -1865.6933 -1865.6933 53000 -13078.807 -13078.807 -13251.463 -13251.463 334.01426 334.01426 68217.166 68217.166 -116.91561 -116.91561 Loop time of 42.8151 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.893 hours/ns, 23.356 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.597 | 42.597 | 42.597 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03751 | 0.03751 | 0.03751 | 0.0 | 0.09 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16231 | 0.16231 | 0.16231 | 0.0 | 0.38 Other | | 0.01863 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319694.0 ave 319694 max 319694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319694 Ave neighs/atom = 79.923500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 68190.3974234322 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0