# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56700000166893*${_u_distance} variable latticeconst_converted equal 3.56700000166893*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56700000166893 Lattice spacing in x,y,z = 3.567 3.567 3.567 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.67 35.67 35.67) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000648975 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_264944083668_000-files/b'library.meam' Si C ./SM_264944083668_000-files/b'SiC.meam' C Reading potential file ./SM_264944083668_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_264944083668_000-files/b'SiC.meam' with DATE: 2007-06-11 mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45384.6853267038 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*1*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45384.6853267038*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45384.6853267038 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_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 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 39.34 | 39.34 | 39.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58698.255 -58698.255 -58960 -58960 253.15 253.15 45384.685 45384.685 6160.0902 6160.0902 1000 -58404.331 -58404.331 -58675.561 -58675.561 262.32435 262.32435 45758.07 45758.07 -2591.7251 -2591.7251 Loop time of 238.712 on 1 procs for 1000 steps with 8000 atoms Performance: 0.362 ns/day, 66.309 hours/ns, 4.189 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.37 | 237.37 | 237.37 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21109 | 0.21109 | 0.21109 | 0.0 | 0.09 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.99281 | 0.99281 | 0.99281 | 0.0 | 0.42 Other | | 0.1362 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58404.331 -58404.331 -58675.561 -58675.561 262.32435 262.32435 45758.07 45758.07 -2591.7251 -2591.7251 2000 -58431.751 -58431.751 -58683.408 -58683.408 243.39328 243.39328 45713.556 45713.556 459.96319 459.96319 Loop time of 240.564 on 1 procs for 1000 steps with 8000 atoms Performance: 0.359 ns/day, 66.823 hours/ns, 4.157 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.12 | 239.12 | 239.12 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33111 | 0.33111 | 0.33111 | 0.0 | 0.14 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.97277 | 0.97277 | 0.97277 | 0.0 | 0.40 Other | | 0.1366 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58431.751 -58431.751 -58683.408 -58683.408 243.39328 243.39328 45713.556 45713.556 459.96319 459.96319 3000 -58419.949 -58419.949 -58685.164 -58685.164 256.50611 256.50611 45714.542 45714.542 689.55797 689.55797 Loop time of 241.179 on 1 procs for 1000 steps with 8000 atoms Performance: 0.358 ns/day, 66.994 hours/ns, 4.146 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.64 | 239.64 | 239.64 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31206 | 0.31206 | 0.31206 | 0.0 | 0.13 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 1.0752 | 1.0752 | 1.0752 | 0.0 | 0.45 Other | | 0.1563 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58419.949 -58419.949 -58685.164 -58685.164 256.50611 256.50611 45714.542 45714.542 689.55797 689.55797 4000 -58422.682 -58422.682 -58684.36 -58684.36 253.08543 253.08543 45731.347 45731.347 -1019.0053 -1019.0053 Loop time of 239.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.360 ns/day, 66.655 hours/ns, 4.167 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.66 | 238.66 | 238.66 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23044 | 0.23044 | 0.23044 | 0.0 | 0.10 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.97245 | 0.97245 | 0.97245 | 0.0 | 0.41 Other | | 0.09628 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58422.682 -58422.682 -58684.36 -58684.36 253.08543 253.08543 45731.347 45731.347 -1019.0053 -1019.0053 5000 -58426.663 -58426.663 -58682.287 -58682.287 247.23063 247.23063 45707.252 45707.252 1338.1932 1338.1932 Loop time of 242.103 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.251 hours/ns, 4.130 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.77 | 240.77 | 240.77 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23163 | 0.23163 | 0.23163 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.0444 | 1.0444 | 1.0444 | 0.0 | 0.43 Other | | 0.05651 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.778629838046, Press = -432.040994566526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58426.663 -58426.663 -58682.287 -58682.287 247.23063 247.23063 45707.252 45707.252 1338.1932 1338.1932 6000 -58418.482 -58418.482 -58683.345 -58683.345 256.16583 256.16583 45724.15 45724.15 -128.803 -128.803 Loop time of 234.421 on 1 procs for 1000 steps with 8000 atoms Performance: 0.369 ns/day, 65.117 hours/ns, 4.266 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.35 | 233.35 | 233.35 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19127 | 0.19127 | 0.19127 | 0.0 | 0.08 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.81912 | 0.81912 | 0.81912 | 0.0 | 0.35 Other | | 0.05611 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.822269878758, Press = 39.0521181807868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58418.482 -58418.482 -58683.345 -58683.345 256.16583 256.16583 45724.15 45724.15 -128.803 -128.803 7000 -58428.139 -58428.139 -58683.034 -58683.034 246.52527 246.52527 45747.75 45747.75 -2667.1586 -2667.1586 Loop time of 230.011 on 1 procs for 1000 steps with 8000 atoms Performance: 0.376 ns/day, 63.892 hours/ns, 4.348 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.83 | 228.83 | 228.83 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28167 | 0.28167 | 0.28167 | 0.0 | 0.12 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.86706 | 0.86706 | 0.86706 | 0.0 | 0.38 Other | | 0.03661 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.996066889385, Press = -43.3565649900122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58428.139 -58428.139 -58683.034 -58683.034 246.52527 246.52527 45747.75 45747.75 -2667.1586 -2667.1586 8000 -58419.653 -58419.653 -58687.138 -58687.138 258.70133 258.70133 45693.659 45693.659 2532.5711 2532.5711 Loop time of 232.576 on 1 procs for 1000 steps with 8000 atoms Performance: 0.371 ns/day, 64.604 hours/ns, 4.300 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.53 | 231.53 | 231.53 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13047 | 0.13047 | 0.13047 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.81849 | 0.81849 | 0.81849 | 0.0 | 0.35 Other | | 0.09643 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.088036890281, Press = -3.29549685593688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58419.653 -58419.653 -58687.138 -58687.138 258.70133 258.70133 45693.659 45693.659 2532.5711 2532.5711 9000 -58425.018 -58425.018 -58684.387 -58684.387 250.85234 250.85234 45730.921 45730.921 -1086.2545 -1086.2545 Loop time of 235.497 on 1 procs for 1000 steps with 8000 atoms Performance: 0.367 ns/day, 65.416 hours/ns, 4.246 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.26 | 234.26 | 234.26 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23019 | 0.23019 | 0.23019 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.87202 | 0.87202 | 0.87202 | 0.0 | 0.37 Other | | 0.1374 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.027871823866, Press = 1.48014838207545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58425.018 -58425.018 -58684.387 -58684.387 250.85234 250.85234 45730.921 45730.921 -1086.2545 -1086.2545 10000 -58425.405 -58425.405 -58687.68 -58687.68 253.6622 253.6622 45718.756 45718.756 -113.99542 -113.99542 Loop time of 231.267 on 1 procs for 1000 steps with 8000 atoms Performance: 0.374 ns/day, 64.241 hours/ns, 4.324 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.84 | 229.84 | 229.84 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29035 | 0.29035 | 0.29035 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.97661 | 0.97661 | 0.97661 | 0.0 | 0.42 Other | | 0.1564 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.115000827741, Press = -8.93889343473319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58425.405 -58425.405 -58687.68 -58687.68 253.6622 253.6622 45718.756 45718.756 -113.99542 -113.99542 11000 -58417.798 -58417.798 -58681.177 -58681.177 254.7307 254.7307 45710.123 45710.123 1409.8585 1409.8585 Loop time of 232.945 on 1 procs for 1000 steps with 8000 atoms Performance: 0.371 ns/day, 64.707 hours/ns, 4.293 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.42 | 231.42 | 231.42 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27112 | 0.27112 | 0.27112 | 0.0 | 0.12 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 1.0615 | 1.0615 | 1.0615 | 0.0 | 0.46 Other | | 0.197 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.1531995025, Press = 2.0682504342783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58417.798 -58417.798 -58681.177 -58681.177 254.7307 254.7307 45710.123 45710.123 1409.8585 1409.8585 12000 -58425.022 -58425.022 -58686.993 -58686.993 253.36861 253.36861 45767.369 45767.369 -4726.7796 -4726.7796 Loop time of 221.504 on 1 procs for 1000 steps with 8000 atoms Performance: 0.390 ns/day, 61.529 hours/ns, 4.515 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.35 | 220.35 | 220.35 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19095 | 0.19095 | 0.19095 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.85921 | 0.85921 | 0.85921 | 0.0 | 0.39 Other | | 0.1062 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.277602603728, Press = -3.13552775602829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58425.022 -58425.022 -58686.993 -58686.993 253.36861 253.36861 45767.369 45767.369 -4726.7796 -4726.7796 13000 -58418.221 -58418.221 -58679.618 -58679.618 252.81295 252.81295 45698.073 45698.073 2631.4019 2631.4019 Loop time of 214.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.403 ns/day, 59.519 hours/ns, 4.667 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.15 | 213.15 | 213.15 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18173 | 0.18173 | 0.18173 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.87844 | 0.87844 | 0.87844 | 0.0 | 0.41 Other | | 0.05593 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.396886268831, Press = -9.68397827344412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58418.221 -58418.221 -58679.618 -58679.618 252.81295 252.81295 45698.073 45698.073 2631.4019 2631.4019 14000 -58419.837 -58419.837 -58686.144 -58686.144 257.5627 257.5627 45721.695 45721.695 -151.49992 -151.49992 Loop time of 212.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.406 ns/day, 59.078 hours/ns, 4.702 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.72 | 211.72 | 211.72 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12995 | 0.12995 | 0.12995 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.75499 | 0.75499 | 0.75499 | 0.0 | 0.35 Other | | 0.07612 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.375666685101, Press = 2.262532622438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58419.837 -58419.837 -58686.144 -58686.144 257.5627 257.5627 45721.695 45721.695 -151.49992 -151.49992 15000 -58431.379 -58431.379 -58685.423 -58685.423 245.70278 245.70278 45727.809 45727.809 -999.2166 -999.2166 Loop time of 215.841 on 1 procs for 1000 steps with 8000 atoms Performance: 0.400 ns/day, 59.956 hours/ns, 4.633 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.62 | 214.62 | 214.62 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24498 | 0.24498 | 0.24498 | 0.0 | 0.11 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.93757 | 0.93757 | 0.93757 | 0.0 | 0.43 Other | | 0.03626 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.269049091443, Press = -5.18901634993651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58431.379 -58431.379 -58685.423 -58685.423 245.70278 245.70278 45727.809 45727.809 -999.2166 -999.2166 16000 -58423.367 -58423.367 -58687.9 -58687.9 255.84681 255.84681 45698.732 45698.732 1872.7019 1872.7019 Loop time of 218.089 on 1 procs for 1000 steps with 8000 atoms Performance: 0.396 ns/day, 60.580 hours/ns, 4.585 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.88 | 216.88 | 216.88 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19052 | 0.19052 | 0.19052 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.92144 | 0.92144 | 0.92144 | 0.0 | 0.42 Other | | 0.09626 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.212471517361, Press = -1.85691100024298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58423.367 -58423.367 -58687.9 -58687.9 255.84681 255.84681 45698.732 45698.732 1872.7019 1872.7019 17000 -58420.187 -58420.187 -58680.629 -58680.629 251.89016 251.89016 45760.759 45760.759 -3565.3297 -3565.3297 Loop time of 217.142 on 1 procs for 1000 steps with 8000 atoms Performance: 0.398 ns/day, 60.317 hours/ns, 4.605 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.19 | 216.19 | 216.19 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19048 | 0.19048 | 0.19048 | 0.0 | 0.09 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.64936 | 0.64936 | 0.64936 | 0.0 | 0.30 Other | | 0.116 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.124131186427, Press = 2.8587344953995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58420.187 -58420.187 -58680.629 -58680.629 251.89016 251.89016 45760.759 45760.759 -3565.3297 -3565.3297 18000 -58424.618 -58424.618 -58683.654 -58683.654 250.53064 250.53064 45717.238 45717.238 263.63176 263.63176 Loop time of 216.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.399 ns/day, 60.178 hours/ns, 4.616 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.51 | 215.51 | 215.51 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17036 | 0.17036 | 0.17036 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.86031 | 0.86031 | 0.86031 | 0.0 | 0.40 Other | | 0.09619 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.141129076123, Press = -9.29869146827963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58424.618 -58424.618 -58683.654 -58683.654 250.53064 250.53064 45717.238 45717.238 263.63176 263.63176 19000 -58419.617 -58419.617 -58684.721 -58684.721 256.39893 256.39893 45705.494 45705.494 1513.2808 1513.2808 Loop time of 219.602 on 1 procs for 1000 steps with 8000 atoms Performance: 0.393 ns/day, 61.000 hours/ns, 4.554 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.35 | 218.35 | 218.35 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17136 | 0.17136 | 0.17136 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.0194 | 1.0194 | 1.0194 | 0.0 | 0.46 Other | | 0.05622 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.152411761827, Press = 1.23610425695174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58419.617 -58419.617 -58684.721 -58684.721 256.39893 256.39893 45705.494 45705.494 1513.2808 1513.2808 20000 -58421.277 -58421.277 -58682.781 -58682.781 252.91688 252.91688 45744.023 45744.023 -2113.1996 -2113.1996 Loop time of 216.297 on 1 procs for 1000 steps with 8000 atoms Performance: 0.399 ns/day, 60.082 hours/ns, 4.623 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.12 | 215.12 | 215.12 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26008 | 0.26008 | 0.26008 | 0.0 | 0.12 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.82346 | 0.82346 | 0.82346 | 0.0 | 0.38 Other | | 0.09617 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.102341025113, Press = -1.81272612126918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58421.277 -58421.277 -58682.781 -58682.781 252.91688 252.91688 45744.023 45744.023 -2113.1996 -2113.1996 21000 -58426.942 -58426.942 -58686.324 -58686.324 250.86439 250.86439 45704.126 45704.126 1389.6092 1389.6092 Loop time of 215.468 on 1 procs for 1000 steps with 8000 atoms Performance: 0.401 ns/day, 59.852 hours/ns, 4.641 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.28 | 214.28 | 214.28 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13017 | 0.13017 | 0.13017 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.95785 | 0.95785 | 0.95785 | 0.0 | 0.44 Other | | 0.09649 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.072043291363, Press = -3.48000697678054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58426.942 -58426.942 -58686.324 -58686.324 250.86439 250.86439 45704.126 45704.126 1389.6092 1389.6092 22000 -58418.2 -58418.2 -58680.945 -58680.945 254.11724 254.11724 45723.425 45723.425 109.67327 109.67327 Loop time of 214.738 on 1 procs for 1000 steps with 8000 atoms Performance: 0.402 ns/day, 59.650 hours/ns, 4.657 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.67 | 213.67 | 213.67 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27042 | 0.27042 | 0.27042 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.72687 | 0.72687 | 0.72687 | 0.0 | 0.34 Other | | 0.07384 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.091103722989, Press = 1.54694638557215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58418.2 -58418.2 -58680.945 -58680.945 254.11724 254.11724 45723.425 45723.425 109.67327 109.67327 23000 -58424.46 -58424.46 -58681.94 -58681.94 249.02501 249.02501 45758.535 45758.535 -3484.4899 -3484.4899 Loop time of 205.519 on 1 procs for 1000 steps with 8000 atoms Performance: 0.420 ns/day, 57.089 hours/ns, 4.866 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.28 | 204.28 | 204.28 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25055 | 0.25055 | 0.25055 | 0.0 | 0.12 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.88982 | 0.88982 | 0.88982 | 0.0 | 0.43 Other | | 0.09611 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.139094436216, Press = -6.19254924735541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58424.46 -58424.46 -58681.94 -58681.94 249.02501 249.02501 45758.535 45758.535 -3484.4899 -3484.4899 24000 -58423.852 -58423.852 -58688.773 -58688.773 256.22158 256.22158 45688.256 45688.256 2880.6339 2880.6339 Loop time of 201.916 on 1 procs for 1000 steps with 8000 atoms Performance: 0.428 ns/day, 56.088 hours/ns, 4.953 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.96 | 200.96 | 200.96 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14921 | 0.14921 | 0.14921 | 0.0 | 0.07 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.63989 | 0.63989 | 0.63989 | 0.0 | 0.32 Other | | 0.166 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.148448384802, Press = -1.1234330726503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58423.852 -58423.852 -58688.773 -58688.773 256.22158 256.22158 45688.256 45688.256 2880.6339 2880.6339 25000 -58422.364 -58422.364 -58685.531 -58685.531 254.52577 254.52577 45734.719 45734.719 -1353.1314 -1353.1314 Loop time of 194.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.086 hours/ns, 5.136 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.66 | 193.66 | 193.66 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15756 | 0.15756 | 0.15756 | 0.0 | 0.08 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.81648 | 0.81648 | 0.81648 | 0.0 | 0.42 Other | | 0.0761 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.082576413752, Press = 0.221057337747322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58422.364 -58422.364 -58685.531 -58685.531 254.52577 254.52577 45734.719 45734.719 -1353.1314 -1353.1314 26000 -58426.189 -58426.189 -58684.848 -58684.848 250.16526 250.16526 45719.265 45719.265 4.6674409 4.6674409 Loop time of 189.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.556 hours/ns, 5.285 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.25 | 188.25 | 188.25 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16921 | 0.16921 | 0.16921 | 0.0 | 0.09 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.72483 | 0.72483 | 0.72483 | 0.0 | 0.38 Other | | 0.0559 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.083921435797, Press = -2.98242988976345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58426.189 -58426.189 -58684.848 -58684.848 250.16526 250.16526 45719.265 45719.265 4.6674409 4.6674409 27000 -58418.712 -58418.712 -58683.922 -58683.922 256.50099 256.50099 45705.296 45705.296 1606.4446 1606.4446 Loop time of 183.631 on 1 procs for 1000 steps with 8000 atoms Performance: 0.471 ns/day, 51.009 hours/ns, 5.446 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.83 | 182.83 | 182.83 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1296 | 0.1296 | 0.1296 | 0.0 | 0.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.57878 | 0.57878 | 0.57878 | 0.0 | 0.32 Other | | 0.09094 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.087224450909, Press = 0.454993160725615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58418.712 -58418.712 -58683.922 -58683.922 256.50099 256.50099 45705.296 45705.296 1606.4446 1606.4446 28000 -58422.279 -58422.279 -58682.928 -58682.928 252.08994 252.08994 45762.002 45762.002 -3827.918 -3827.918 Loop time of 181.299 on 1 procs for 1000 steps with 8000 atoms Performance: 0.477 ns/day, 50.361 hours/ns, 5.516 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.41 | 180.41 | 180.41 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16948 | 0.16948 | 0.16948 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.63874 | 0.63874 | 0.63874 | 0.0 | 0.35 Other | | 0.07604 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.106498646258, Press = -1.17982868275246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58422.279 -58422.279 -58682.928 -58682.928 252.08994 252.08994 45762.002 45762.002 -3827.918 -3827.918 29000 -58423.164 -58423.164 -58683.382 -58683.382 251.67337 251.67337 45677.803 45677.803 4203.1243 4203.1243 Loop time of 167.798 on 1 procs for 1000 steps with 8000 atoms Performance: 0.515 ns/day, 46.610 hours/ns, 5.960 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.9 | 166.9 | 166.9 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13057 | 0.13057 | 0.13057 | 0.0 | 0.08 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.71193 | 0.71193 | 0.71193 | 0.0 | 0.42 Other | | 0.05609 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.1008449342, Press = -4.49982100690058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58423.164 -58423.164 -58683.382 -58683.382 251.67337 251.67337 45677.803 45677.803 4203.1243 4203.1243 30000 -58422.234 -58422.234 -58683.753 -58683.753 252.93149 252.93149 45718.674 45718.674 203.50005 203.50005 Loop time of 209.793 on 1 procs for 1000 steps with 8000 atoms Performance: 0.412 ns/day, 58.276 hours/ns, 4.767 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.55 | 208.55 | 208.55 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29 | 0.29 | 0.29 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.81715 | 0.81715 | 0.81715 | 0.0 | 0.39 Other | | 0.1399 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.112096855125, Press = 1.27978754098845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58422.234 -58422.234 -58683.753 -58683.753 252.93149 252.93149 45718.674 45718.674 203.50005 203.50005 31000 -58424.635 -58424.635 -58686.486 -58686.486 253.25181 253.25181 45735.226 45735.226 -1585.4988 -1585.4988 Loop time of 208.876 on 1 procs for 1000 steps with 8000 atoms Performance: 0.414 ns/day, 58.021 hours/ns, 4.788 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.7 | 207.7 | 207.7 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17979 | 0.17979 | 0.17979 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.86979 | 0.86979 | 0.86979 | 0.0 | 0.42 Other | | 0.1296 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.134827021638, Press = -1.66794368123843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58424.635 -58424.635 -58686.486 -58686.486 253.25181 253.25181 45735.226 45735.226 -1585.4988 -1585.4988 32000 -58426.278 -58426.278 -58688.043 -58688.043 253.16986 253.16986 45696.64 45696.64 2030.3732 2030.3732 Loop time of 211.575 on 1 procs for 1000 steps with 8000 atoms Performance: 0.408 ns/day, 58.771 hours/ns, 4.726 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.57 | 210.57 | 210.57 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14829 | 0.14829 | 0.14829 | 0.0 | 0.07 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.75516 | 0.75516 | 0.75516 | 0.0 | 0.36 Other | | 0.0995 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.168545084088, Press = -0.56819282477253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58426.278 -58426.278 -58688.043 -58688.043 253.16986 253.16986 45696.64 45696.64 2030.3732 2030.3732 33000 -58426.123 -58426.123 -58685.999 -58685.999 251.34322 251.34322 45742.589 45742.589 -2280.2585 -2280.2585 Loop time of 207.586 on 1 procs for 1000 steps with 8000 atoms Performance: 0.416 ns/day, 57.663 hours/ns, 4.817 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.55 | 206.55 | 206.55 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21867 | 0.21867 | 0.21867 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.75405 | 0.75405 | 0.75405 | 0.0 | 0.36 Other | | 0.05967 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.160955863558, Press = 0.940015308624699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58426.123 -58426.123 -58685.999 -58685.999 251.34322 251.34322 45742.589 45742.589 -2280.2585 -2280.2585 34000 -58429.358 -58429.358 -58688.454 -58688.454 250.58808 250.58808 45720.037 45720.037 -321.87036 -321.87036 Loop time of 203.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.424 ns/day, 56.622 hours/ns, 4.906 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.83 | 202.83 | 202.83 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2457 | 0.2457 | 0.2457 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.66685 | 0.66685 | 0.66685 | 0.0 | 0.33 Other | | 0.09969 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.159864150137, Press = -4.3019396204814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58429.358 -58429.358 -58688.454 -58688.454 250.58808 250.58808 45720.037 45720.037 -321.87036 -321.87036 35000 -58422.333 -58422.333 -58684.561 -58684.561 253.61781 253.61781 45703.433 45703.433 1655.28 1655.28 Loop time of 199.172 on 1 procs for 1000 steps with 8000 atoms Performance: 0.434 ns/day, 55.325 hours/ns, 5.021 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.18 | 198.18 | 198.18 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17891 | 0.17891 | 0.17891 | 0.0 | 0.09 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.75659 | 0.75659 | 0.75659 | 0.0 | 0.38 Other | | 0.05978 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.121332473404, Press = 0.434919632701099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58422.333 -58422.333 -58684.561 -58684.561 253.61781 253.61781 45703.433 45703.433 1655.28 1655.28 36000 -58430.261 -58430.261 -58687.248 -58687.248 248.54886 248.54886 45728.7 45728.7 -1177.4342 -1177.4342 Loop time of 188.531 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.370 hours/ns, 5.304 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.5 | 187.5 | 187.5 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19068 | 0.19068 | 0.19068 | 0.0 | 0.10 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.72845 | 0.72845 | 0.72845 | 0.0 | 0.39 Other | | 0.1109 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.093454334419, Press = -0.904454645938454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58430.261 -58430.261 -58687.248 -58687.248 248.54886 248.54886 45728.7 45728.7 -1177.4342 -1177.4342 37000 -58426.02 -58426.02 -58688.939 -58688.939 254.2854 254.2854 45709.773 45709.773 721.10389 721.10389 Loop time of 185.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.466 ns/day, 51.544 hours/ns, 5.389 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.49 | 184.49 | 184.49 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13901 | 0.13901 | 0.13901 | 0.0 | 0.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.83713 | 0.83713 | 0.83713 | 0.0 | 0.45 Other | | 0.0902 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.096880458584, Press = -1.57716204473185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58426.02 -58426.02 -58688.939 -58688.939 254.2854 254.2854 45709.773 45709.773 721.10389 721.10389 38000 -58418.14 -58418.14 -58682.439 -58682.439 255.62033 255.62033 45719.688 45719.688 381.98933 381.98933 Loop time of 187.419 on 1 procs for 1000 steps with 8000 atoms Performance: 0.461 ns/day, 52.061 hours/ns, 5.336 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.42 | 186.42 | 186.42 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13874 | 0.13874 | 0.13874 | 0.0 | 0.07 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.72274 | 0.72274 | 0.72274 | 0.0 | 0.39 Other | | 0.1401 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.125055842932, Press = 0.564013255283271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58418.14 -58418.14 -58682.439 -58682.439 255.62033 255.62033 45719.688 45719.688 381.98933 381.98933 39000 -58422.801 -58422.801 -58680.212 -58680.212 248.95807 248.95807 45756.932 45756.932 -3126.4873 -3126.4873 Loop time of 182.672 on 1 procs for 1000 steps with 8000 atoms Performance: 0.473 ns/day, 50.742 hours/ns, 5.474 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.84 | 181.84 | 181.84 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17379 | 0.17379 | 0.17379 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.57651 | 0.57651 | 0.57651 | 0.0 | 0.32 Other | | 0.08064 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.14082811673, Press = -2.57907788328624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58422.801 -58422.801 -58680.212 -58680.212 248.95807 248.95807 45756.932 45756.932 -3126.4873 -3126.4873 40000 -58427.373 -58427.373 -58686.574 -58686.574 250.68938 250.68938 45677.766 45677.766 3937.0778 3937.0778 Loop time of 184.609 on 1 procs for 1000 steps with 8000 atoms Performance: 0.468 ns/day, 51.280 hours/ns, 5.417 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.87 | 183.87 | 183.87 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10981 | 0.10981 | 0.10981 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.56893 | 0.56893 | 0.56893 | 0.0 | 0.31 Other | | 0.06001 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.166100590731, Press = -0.816054016711181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58427.373 -58427.373 -58686.574 -58686.574 250.68938 250.68938 45677.766 45677.766 3937.0778 3937.0778 41000 -58421.864 -58421.864 -58681.723 -58681.723 251.32612 251.32612 45737.898 45737.898 -1407.3357 -1407.3357 Loop time of 175.444 on 1 procs for 1000 steps with 8000 atoms Performance: 0.492 ns/day, 48.734 hours/ns, 5.700 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.62 | 174.62 | 174.62 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22925 | 0.22925 | 0.22925 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51717 | 0.51717 | 0.51717 | 0.0 | 0.29 Other | | 0.08067 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.15675152455, Press = 0.627663048453849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58421.864 -58421.864 -58681.723 -58681.723 251.32612 251.32612 45737.898 45737.898 -1407.3357 -1407.3357 42000 -58424.005 -58424.005 -58681.772 -58681.772 249.30233 249.30233 45723.114 45723.114 -91.422508 -91.422508 Loop time of 152.016 on 1 procs for 1000 steps with 8000 atoms Performance: 0.568 ns/day, 42.227 hours/ns, 6.578 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.16 | 151.16 | 151.16 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1736 | 0.1736 | 0.1736 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.59882 | 0.59882 | 0.59882 | 0.0 | 0.39 Other | | 0.08036 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.127716222494, Press = -1.72870787081744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58424.005 -58424.005 -58681.772 -58681.772 249.30233 249.30233 45723.114 45723.114 -91.422508 -91.422508 43000 -58421.464 -58421.464 -58683.045 -58683.045 252.99127 252.99127 45705.736 45705.736 1516.7134 1516.7134 Loop time of 150.643 on 1 procs for 1000 steps with 8000 atoms Performance: 0.574 ns/day, 41.845 hours/ns, 6.638 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.91 | 149.91 | 149.91 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14053 | 0.14053 | 0.14053 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.53707 | 0.53707 | 0.53707 | 0.0 | 0.36 Other | | 0.06047 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 45720.1486033966 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0