# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.402734100818634*${_u_distance} variable latticeconst_converted equal 5.402734100818634*1 lattice diamond ${latticeconst_converted} lattice diamond 5.40273410081863 Lattice spacing in x,y,z = 5.40273 5.40273 5.40273 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.0273 54.0273 54.0273) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000823021 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style adp pair_coeff * * ./SM_985135773293_000-files/b'Si_Au.adp' Si mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 157703.30026003 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 157703.30026003/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 157703.30026003/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 157703.30026003/(1*1*${_u_distance}) variable V0_metal equal 157703.30026003/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 157703.30026003*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 157703.30026003 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.19615 ghost atom cutoff = 8.19615 binsize = 4.09807, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36763.347 -36763.347 -37025.092 -37025.092 253.15 253.15 157703.3 157703.3 1772.7971 1772.7971 1000 -36475.535 -36475.535 -36755.294 -36755.294 270.5725 270.5725 158175.35 158175.35 345.15443 345.15443 Loop time of 39.894 on 1 procs for 1000 steps with 8000 atoms Performance: 2.166 ns/day, 11.082 hours/ns, 25.066 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.168 | 39.168 | 39.168 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12201 | 0.12201 | 0.12201 | 0.0 | 0.31 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.5126 | 0.5126 | 0.5126 | 0.0 | 1.28 Other | | 0.09154 | | | 0.23 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: 488000 ave 488000 max 488000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488000 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36475.535 -36475.535 -36755.294 -36755.294 270.5725 270.5725 158175.35 158175.35 345.15443 345.15443 2000 -36505.945 -36505.945 -36753.322 -36753.322 239.25396 239.25396 158274.93 158274.93 -429.17271 -429.17271 Loop time of 42.9353 on 1 procs for 1000 steps with 8000 atoms Performance: 2.012 ns/day, 11.926 hours/ns, 23.291 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.169 | 42.169 | 42.169 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16035 | 0.16035 | 0.16035 | 0.0 | 0.37 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.54342 | 0.54342 | 0.54342 | 0.0 | 1.27 Other | | 0.06214 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10361 ave 10361 max 10361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486338 ave 486338 max 486338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486338 Ave neighs/atom = 60.7923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36505.945 -36505.945 -36753.322 -36753.322 239.25396 239.25396 158274.93 158274.93 -429.17271 -429.17271 3000 -36491.29 -36491.29 -36755.258 -36755.258 255.30017 255.30017 158267.69 158267.69 -412.58279 -412.58279 Loop time of 42.8339 on 1 procs for 1000 steps with 8000 atoms Performance: 2.017 ns/day, 11.898 hours/ns, 23.346 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.089 | 42.089 | 42.089 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.37 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.52381 | 0.52381 | 0.52381 | 0.0 | 1.22 Other | | 0.06179 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10355 ave 10355 max 10355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486305 ave 486305 max 486305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486305 Ave neighs/atom = 60.7881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36491.29 -36491.29 -36755.258 -36755.258 255.30017 255.30017 158267.69 158267.69 -412.58279 -412.58279 4000 -36496.996 -36496.996 -36758.962 -36758.962 253.36339 253.36339 158159.73 158159.73 324.97689 324.97689 Loop time of 45.6594 on 1 procs for 1000 steps with 8000 atoms Performance: 1.892 ns/day, 12.683 hours/ns, 21.901 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.993 | 44.993 | 44.993 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12025 | 0.12025 | 0.12025 | 0.0 | 0.26 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.4842 | 0.4842 | 0.4842 | 0.0 | 1.06 Other | | 0.06149 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10399 ave 10399 max 10399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486303 ave 486303 max 486303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486303 Ave neighs/atom = 60.7879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36496.996 -36496.996 -36758.962 -36758.962 253.36339 253.36339 158159.73 158159.73 324.97689 324.97689 5000 -36496.683 -36496.683 -36763.453 -36763.453 258.01059 258.01059 158080.9 158080.9 1079.711 1079.711 Loop time of 43.0591 on 1 procs for 1000 steps with 8000 atoms Performance: 2.007 ns/day, 11.961 hours/ns, 23.224 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.393 | 42.393 | 42.393 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10071 | 0.10071 | 0.10071 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.50433 | 0.50433 | 0.50433 | 0.0 | 1.17 Other | | 0.06143 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10406 ave 10406 max 10406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486303 ave 486303 max 486303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486303 Ave neighs/atom = 60.7879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.393659102081, Press = -290.346663685388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36496.683 -36496.683 -36763.453 -36763.453 258.01059 258.01059 158080.9 158080.9 1079.711 1079.711 6000 -36494.96 -36494.96 -36753.317 -36753.317 249.87334 249.87334 158029.02 158029.02 1412.7319 1412.7319 Loop time of 42.5868 on 1 procs for 1000 steps with 8000 atoms Performance: 2.029 ns/day, 11.830 hours/ns, 23.481 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.894 | 41.894 | 41.894 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.38 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.44947 | 0.44947 | 0.44947 | 0.0 | 1.06 Other | | 0.08157 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10404 ave 10404 max 10404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486741 ave 486741 max 486741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486741 Ave neighs/atom = 60.8426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.675379543956, Press = -7.12596471325699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36494.96 -36494.96 -36753.317 -36753.317 249.87334 249.87334 158029.02 158029.02 1412.7319 1412.7319 7000 -36497.075 -36497.075 -36752.295 -36752.295 246.83963 246.83963 158214.01 158214.01 -156.80146 -156.80146 Loop time of 38.0942 on 1 procs for 1000 steps with 8000 atoms Performance: 2.268 ns/day, 10.582 hours/ns, 26.251 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.516 | 37.516 | 37.516 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10018 | 0.10018 | 0.10018 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.41626 | 0.41626 | 0.41626 | 0.0 | 1.09 Other | | 0.06152 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10367 ave 10367 max 10367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486403 ave 486403 max 486403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486403 Ave neighs/atom = 60.8004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.059956760813, Press = -2.21585480904591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36497.075 -36497.075 -36752.295 -36752.295 246.83963 246.83963 158214.01 158214.01 -156.80146 -156.80146 8000 -36493.351 -36493.351 -36753.35 -36753.35 251.4611 251.4611 158280.51 158280.51 -614.9276 -614.9276 Loop time of 41.9049 on 1 procs for 1000 steps with 8000 atoms Performance: 2.062 ns/day, 11.640 hours/ns, 23.864 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.189 | 41.189 | 41.189 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14093 | 0.14093 | 0.14093 | 0.0 | 0.34 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.53417 | 0.53417 | 0.53417 | 0.0 | 1.27 Other | | 0.04127 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10333 ave 10333 max 10333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486085 ave 486085 max 486085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486085 Ave neighs/atom = 60.7606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.051686536427, Press = -4.45394291565226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36493.351 -36493.351 -36753.35 -36753.35 251.4611 251.4611 158280.51 158280.51 -614.9276 -614.9276 9000 -36500.491 -36500.491 -36752.879 -36752.879 244.10012 244.10012 158263.56 158263.56 -462.56923 -462.56923 Loop time of 43.4659 on 1 procs for 1000 steps with 8000 atoms Performance: 1.988 ns/day, 12.074 hours/ns, 23.007 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.853 | 42.853 | 42.853 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14029 | 0.14029 | 0.14029 | 0.0 | 0.32 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.43114 | 0.43114 | 0.43114 | 0.0 | 0.99 Other | | 0.04184 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10297 ave 10297 max 10297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486060 ave 486060 max 486060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486060 Ave neighs/atom = 60.7575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.107821146459, Press = -8.40524576200286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36500.491 -36500.491 -36752.879 -36752.879 244.10012 244.10012 158263.56 158263.56 -462.56923 -462.56923 10000 -36493.15 -36493.15 -36756.318 -36756.318 254.52678 254.52678 158166.26 158166.26 478.97599 478.97599 Loop time of 41.7061 on 1 procs for 1000 steps with 8000 atoms Performance: 2.072 ns/day, 11.585 hours/ns, 23.977 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.932 | 40.932 | 40.932 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14091 | 0.14091 | 0.14091 | 0.0 | 0.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.59184 | 0.59184 | 0.59184 | 0.0 | 1.42 Other | | 0.04157 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10334 ave 10334 max 10334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486121 ave 486121 max 486121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486121 Ave neighs/atom = 60.7651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.113957338039, Press = -7.57843804001456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36493.15 -36493.15 -36756.318 -36756.318 254.52678 254.52678 158166.26 158166.26 478.97599 478.97599 11000 -36495.423 -36495.423 -36761.935 -36761.935 257.75997 257.75997 158165.86 158165.86 280.69266 280.69266 Loop time of 41.234 on 1 procs for 1000 steps with 8000 atoms Performance: 2.095 ns/day, 11.454 hours/ns, 24.252 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.618 | 40.618 | 40.618 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47267 | 0.47267 | 0.47267 | 0.0 | 1.15 Other | | 0.04226 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10416 ave 10416 max 10416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486596 ave 486596 max 486596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486596 Ave neighs/atom = 60.8245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.129189895398, Press = -4.40460242803456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36495.423 -36495.423 -36761.935 -36761.935 257.75997 257.75997 158165.86 158165.86 280.69266 280.69266 12000 -36496.398 -36496.398 -36754.601 -36754.601 249.72485 249.72485 158232.05 158232.05 -254.76006 -254.76006 Loop time of 35.6771 on 1 procs for 1000 steps with 8000 atoms Performance: 2.422 ns/day, 9.910 hours/ns, 28.029 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.117 | 35.117 | 35.117 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10444 | 0.10444 | 0.10444 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41369 | 0.41369 | 0.41369 | 0.0 | 1.16 Other | | 0.04226 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10411 ave 10411 max 10411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486453 ave 486453 max 486453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486453 Ave neighs/atom = 60.8066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.080025004063, Press = -3.54133312382096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36496.398 -36496.398 -36754.601 -36754.601 249.72485 249.72485 158232.05 158232.05 -254.76006 -254.76006 13000 -36499.071 -36499.071 -36762.027 -36762.027 254.32132 254.32132 158215.92 158215.92 -89.482356 -89.482356 Loop time of 37.246 on 1 procs for 1000 steps with 8000 atoms Performance: 2.320 ns/day, 10.346 hours/ns, 26.849 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.583 | 36.583 | 36.583 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.44 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.45649 | 0.45649 | 0.45649 | 0.0 | 1.23 Other | | 0.04327 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10365 ave 10365 max 10365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486103 ave 486103 max 486103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486103 Ave neighs/atom = 60.7629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916268140769, Press = -3.30578315686478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36499.071 -36499.071 -36762.027 -36762.027 254.32132 254.32132 158215.92 158215.92 -89.482356 -89.482356 14000 -36495.401 -36495.401 -36762.846 -36762.846 258.66292 258.66292 158145.04 158145.04 498.42991 498.42991 Loop time of 37.6019 on 1 procs for 1000 steps with 8000 atoms Performance: 2.298 ns/day, 10.445 hours/ns, 26.594 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.018 | 37.018 | 37.018 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14441 | 0.14441 | 0.14441 | 0.0 | 0.38 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.35634 | 0.35634 | 0.35634 | 0.0 | 0.95 Other | | 0.08358 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10427 ave 10427 max 10427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486445 ave 486445 max 486445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486445 Ave neighs/atom = 60.8056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.913629634957, Press = -2.8316213408267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36495.401 -36495.401 -36762.846 -36762.846 258.66292 258.66292 158145.04 158145.04 498.42991 498.42991 15000 -36493.027 -36493.027 -36759.672 -36759.672 257.88895 257.88895 158212.28 158212.28 -13.078705 -13.078705 Loop time of 38.7803 on 1 procs for 1000 steps with 8000 atoms Performance: 2.228 ns/day, 10.772 hours/ns, 25.786 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.18 | 38.18 | 38.18 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14201 | 0.14201 | 0.14201 | 0.0 | 0.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39286 | 0.39286 | 0.39286 | 0.0 | 1.01 Other | | 0.06576 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10380 ave 10380 max 10380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486534 ave 486534 max 486534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486534 Ave neighs/atom = 60.8167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.920650862034, Press = -0.997489153363008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36493.027 -36493.027 -36759.672 -36759.672 257.88895 257.88895 158212.28 158212.28 -13.078705 -13.078705 16000 -36495.73 -36495.73 -36753.978 -36753.978 249.76757 249.76757 158327.92 158327.92 -964.17151 -964.17151 Loop time of 37.3587 on 1 procs for 1000 steps with 8000 atoms Performance: 2.313 ns/day, 10.377 hours/ns, 26.768 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.739 | 36.739 | 36.739 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14126 | 0.14126 | 0.14126 | 0.0 | 0.38 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.4361 | 0.4361 | 0.4361 | 0.0 | 1.17 Other | | 0.04192 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10431 ave 10431 max 10431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486272 ave 486272 max 486272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486272 Ave neighs/atom = 60.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.073381211347, Press = -1.22101651155369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36495.73 -36495.73 -36753.978 -36753.978 249.76757 249.76757 158327.92 158327.92 -964.17151 -964.17151 17000 -36492.14 -36492.14 -36752.262 -36752.262 251.58028 251.58028 158285.51 158285.51 -658.64759 -658.64759 Loop time of 38.7249 on 1 procs for 1000 steps with 8000 atoms Performance: 2.231 ns/day, 10.757 hours/ns, 25.823 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.003 | 38.003 | 38.003 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12295 | 0.12295 | 0.12295 | 0.0 | 0.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.53577 | 0.53577 | 0.53577 | 0.0 | 1.38 Other | | 0.06302 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10357 ave 10357 max 10357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486099 ave 486099 max 486099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486099 Ave neighs/atom = 60.7624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.106114047232, Press = -3.39254383995197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36492.14 -36492.14 -36752.262 -36752.262 251.58028 251.58028 158285.51 158285.51 -658.64759 -658.64759 18000 -36496.182 -36496.182 -36761.176 -36761.176 256.29252 256.29252 158159.39 158159.39 335.44402 335.44402 Loop time of 39.7366 on 1 procs for 1000 steps with 8000 atoms Performance: 2.174 ns/day, 11.038 hours/ns, 25.166 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.994 | 38.994 | 38.994 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14344 | 0.14344 | 0.14344 | 0.0 | 0.36 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.53619 | 0.53619 | 0.53619 | 0.0 | 1.35 Other | | 0.06275 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10388 ave 10388 max 10388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485997 ave 485997 max 485997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485997 Ave neighs/atom = 60.7496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.199719470831, Press = -2.81879986710181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36496.182 -36496.182 -36761.176 -36761.176 256.29252 256.29252 158159.39 158159.39 335.44402 335.44402 19000 -36494.785 -36494.785 -36754.94 -36754.94 251.61207 251.61207 158121.94 158121.94 590.40168 590.40168 Loop time of 40.5072 on 1 procs for 1000 steps with 8000 atoms Performance: 2.133 ns/day, 11.252 hours/ns, 24.687 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.852 | 39.852 | 39.852 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10432 | 0.10432 | 0.10432 | 0.0 | 0.26 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.50725 | 0.50725 | 0.50725 | 0.0 | 1.25 Other | | 0.04322 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10354 ave 10354 max 10354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486479 ave 486479 max 486479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486479 Ave neighs/atom = 60.8099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180769302204, Press = -1.89024986325507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36494.785 -36494.785 -36754.94 -36754.94 251.61207 251.61207 158121.94 158121.94 590.40168 590.40168 20000 -36492.677 -36492.677 -36756.654 -36756.654 255.30866 255.30866 158167.12 158167.12 281.07747 281.07747 Loop time of 37.7098 on 1 procs for 1000 steps with 8000 atoms Performance: 2.291 ns/day, 10.475 hours/ns, 26.518 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.966 | 36.966 | 36.966 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.51664 | 0.51664 | 0.51664 | 0.0 | 1.37 Other | | 0.1028 | | | 0.27 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10389 ave 10389 max 10389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486226 ave 486226 max 486226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486226 Ave neighs/atom = 60.7782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.166226396597, Press = -1.34756694760931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36492.677 -36492.677 -36756.654 -36756.654 255.30866 255.30866 158167.12 158167.12 281.07747 281.07747 21000 -36495.47 -36495.47 -36757.38 -36757.38 253.30912 253.30912 158224.42 158224.42 -191.32669 -191.32669 Loop time of 39.8034 on 1 procs for 1000 steps with 8000 atoms Performance: 2.171 ns/day, 11.057 hours/ns, 25.123 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.181 | 39.181 | 39.181 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10281 | 0.10281 | 0.10281 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45645 | 0.45645 | 0.45645 | 0.0 | 1.15 Other | | 0.0627 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10338 ave 10338 max 10338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486262 ave 486262 max 486262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486262 Ave neighs/atom = 60.7828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.204673253455, Press = -1.01294934055031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36495.47 -36495.47 -36757.38 -36757.38 253.30912 253.30912 158224.42 158224.42 -191.32669 -191.32669 22000 -36491.258 -36491.258 -36758.53 -36758.53 258.49509 258.49509 158249.82 158249.82 -320.43222 -320.43222 Loop time of 44.3192 on 1 procs for 1000 steps with 8000 atoms Performance: 1.949 ns/day, 12.311 hours/ns, 22.564 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.585 | 43.585 | 43.585 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12084 | 0.12084 | 0.12084 | 0.0 | 0.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.51217 | 0.51217 | 0.51217 | 0.0 | 1.16 Other | | 0.1016 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10418 ave 10418 max 10418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486287 ave 486287 max 486287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486287 Ave neighs/atom = 60.7859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.220742370883, Press = -0.895040562942954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36491.258 -36491.258 -36758.53 -36758.53 258.49509 258.49509 158249.82 158249.82 -320.43222 -320.43222 23000 -36496.792 -36496.792 -36759.374 -36759.374 253.95883 253.95883 158305.5 158305.5 -792.3074 -792.3074 Loop time of 50.4879 on 1 procs for 1000 steps with 8000 atoms Performance: 1.711 ns/day, 14.024 hours/ns, 19.807 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.64 | 49.64 | 49.64 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1183 | 0.1183 | 0.1183 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.64885 | 0.64885 | 0.64885 | 0.0 | 1.29 Other | | 0.0807 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10371 ave 10371 max 10371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486370 ave 486370 max 486370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486370 Ave neighs/atom = 60.7963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190300683267, Press = -1.48733510383437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36496.792 -36496.792 -36759.374 -36759.374 253.95883 253.95883 158305.5 158305.5 -792.3074 -792.3074 24000 -36498.531 -36498.531 -36757.893 -36757.893 250.84507 250.84507 158286.33 158286.33 -617.37865 -617.37865 Loop time of 52.8204 on 1 procs for 1000 steps with 8000 atoms Performance: 1.636 ns/day, 14.672 hours/ns, 18.932 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.817 | 51.817 | 51.817 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16623 | 0.16623 | 0.16623 | 0.0 | 0.31 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.7568 | 0.7568 | 0.7568 | 0.0 | 1.43 Other | | 0.0799 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10334 ave 10334 max 10334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486302 ave 486302 max 486302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486302 Ave neighs/atom = 60.7878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.165587900585, Press = -2.49197738448155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36498.531 -36498.531 -36757.893 -36757.893 250.84507 250.84507 158286.33 158286.33 -617.37865 -617.37865 25000 -36494.525 -36494.525 -36756.726 -36756.726 253.59111 253.59111 158212.55 158212.55 -54.272164 -54.272164 Loop time of 52.2887 on 1 procs for 1000 steps with 8000 atoms Performance: 1.652 ns/day, 14.525 hours/ns, 19.125 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.386 | 51.386 | 51.386 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11685 | 0.11685 | 0.11685 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.74694 | 0.74694 | 0.74694 | 0.0 | 1.43 Other | | 0.0392 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10415 ave 10415 max 10415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486187 ave 486187 max 486187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486187 Ave neighs/atom = 60.7734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.112721282158, Press = -2.18945215405443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36494.525 -36494.525 -36756.726 -36756.726 253.59111 253.59111 158212.55 158212.55 -54.272164 -54.272164 26000 -36491.575 -36491.575 -36758.735 -36758.735 258.38784 258.38784 158153.22 158153.22 388.24849 388.24849 Loop time of 51.9531 on 1 procs for 1000 steps with 8000 atoms Performance: 1.663 ns/day, 14.431 hours/ns, 19.248 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.039 | 51.039 | 51.039 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11628 | 0.11628 | 0.11628 | 0.0 | 0.22 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.73875 | 0.73875 | 0.73875 | 0.0 | 1.42 Other | | 0.05872 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10423 ave 10423 max 10423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486385 ave 486385 max 486385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486385 Ave neighs/atom = 60.7981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.162549117441, Press = -1.22106212957739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36491.575 -36491.575 -36758.735 -36758.735 258.38784 258.38784 158153.22 158153.22 388.24849 388.24849 27000 -36497.005 -36497.005 -36758.983 -36758.983 253.37543 253.37543 158158.44 158158.44 325.95316 325.95316 Loop time of 53.5972 on 1 procs for 1000 steps with 8000 atoms Performance: 1.612 ns/day, 14.888 hours/ns, 18.658 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.564 | 52.564 | 52.564 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26697 | 0.26697 | 0.26697 | 0.0 | 0.50 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.68622 | 0.68622 | 0.68622 | 0.0 | 1.28 Other | | 0.07962 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10390 ave 10390 max 10390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486391 ave 486391 max 486391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486391 Ave neighs/atom = 60.7989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186545684218, Press = -1.04154939274417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36497.005 -36497.005 -36758.983 -36758.983 253.37543 253.37543 158158.44 158158.44 325.95316 325.95316 28000 -36493.674 -36493.674 -36757.6 -36757.6 255.25943 255.25943 158168.3 158168.3 300.78732 300.78732 Loop time of 47.895 on 1 procs for 1000 steps with 8000 atoms Performance: 1.804 ns/day, 13.304 hours/ns, 20.879 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.144 | 47.144 | 47.144 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11714 | 0.11714 | 0.11714 | 0.0 | 0.24 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.5344 | 0.5344 | 0.5344 | 0.0 | 1.12 Other | | 0.09958 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10378 ave 10378 max 10378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486282 ave 486282 max 486282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486282 Ave neighs/atom = 60.7852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.222149743282, Press = -1.09387516584969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36493.674 -36493.674 -36757.6 -36757.6 255.25943 255.25943 158168.3 158168.3 300.78732 300.78732 29000 -36497.314 -36497.314 -36757.641 -36757.641 251.77849 251.77849 158160.22 158160.22 343.21786 343.21786 Loop time of 48.5035 on 1 procs for 1000 steps with 8000 atoms Performance: 1.781 ns/day, 13.473 hours/ns, 20.617 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.653 | 47.653 | 47.653 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14831 | 0.14831 | 0.14831 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.64132 | 0.64132 | 0.64132 | 0.0 | 1.32 Other | | 0.06045 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10422 ave 10422 max 10422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486346 ave 486346 max 486346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486346 Ave neighs/atom = 60.7933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.260231542891, Press = -0.547887980775183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36497.314 -36497.314 -36757.641 -36757.641 251.77849 251.77849 158160.22 158160.22 343.21786 343.21786 30000 -36491.685 -36491.685 -36753.627 -36753.627 253.34116 253.34116 158295.58 158295.58 -671.88493 -671.88493 Loop time of 47.4341 on 1 procs for 1000 steps with 8000 atoms Performance: 1.821 ns/day, 13.176 hours/ns, 21.082 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.711 | 46.711 | 46.711 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17624 | 0.17624 | 0.17624 | 0.0 | 0.37 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.50734 | 0.50734 | 0.50734 | 0.0 | 1.07 Other | | 0.03988 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10383 ave 10383 max 10383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486436 ave 486436 max 486436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486436 Ave neighs/atom = 60.8045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.299622142834, Press = -0.302340820442816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36491.685 -36491.685 -36753.627 -36753.627 253.34116 253.34116 158295.58 158295.58 -671.88493 -671.88493 31000 -36496.585 -36496.585 -36757.964 -36757.964 252.79605 252.79605 158335.97 158335.97 -923.62897 -923.62897 Loop time of 50.6851 on 1 procs for 1000 steps with 8000 atoms Performance: 1.705 ns/day, 14.079 hours/ns, 19.730 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.907 | 49.907 | 49.907 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098659 | 0.098659 | 0.098659 | 0.0 | 0.19 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.59877 | 0.59877 | 0.59877 | 0.0 | 1.18 Other | | 0.08069 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10348 ave 10348 max 10348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486097 ave 486097 max 486097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486097 Ave neighs/atom = 60.7621 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.306720546971, Press = -1.0454068438069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36496.585 -36496.585 -36757.964 -36757.964 252.79605 252.79605 158335.97 158335.97 -923.62897 -923.62897 32000 -36495.401 -36495.401 -36758.189 -36758.189 254.15847 254.15847 158245.92 158245.92 -253.9279 -253.9279 Loop time of 56.4142 on 1 procs for 1000 steps with 8000 atoms Performance: 1.532 ns/day, 15.671 hours/ns, 17.726 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.639 | 55.639 | 55.639 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13424 | 0.13424 | 0.13424 | 0.0 | 0.24 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.59966 | 0.59966 | 0.59966 | 0.0 | 1.06 Other | | 0.04123 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10357 ave 10357 max 10357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486363 ave 486363 max 486363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486363 Ave neighs/atom = 60.7954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.349644498599, Press = -1.34643210767032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36495.401 -36495.401 -36758.189 -36758.189 254.15847 254.15847 158245.92 158245.92 -253.9279 -253.9279 33000 -36491.469 -36491.469 -36754.744 -36754.744 254.62905 254.62905 158186.31 158186.31 208.81743 208.81743 Loop time of 59.1604 on 1 procs for 1000 steps with 8000 atoms Performance: 1.460 ns/day, 16.433 hours/ns, 16.903 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.092 | 58.092 | 58.092 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18183 | 0.18183 | 0.18183 | 0.0 | 0.31 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.78417 | 0.78417 | 0.78417 | 0.0 | 1.33 Other | | 0.1018 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10354 ave 10354 max 10354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486406 ave 486406 max 486406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486406 Ave neighs/atom = 60.8008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.350533714483, Press = -1.43619220196181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36491.469 -36491.469 -36754.744 -36754.744 254.62905 254.62905 158186.31 158186.31 208.81743 208.81743 34000 -36498.666 -36498.666 -36759.863 -36759.863 252.62028 252.62028 158131.82 158131.82 562.26461 562.26461 Loop time of 58.5407 on 1 procs for 1000 steps with 8000 atoms Performance: 1.476 ns/day, 16.261 hours/ns, 17.082 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.454 | 57.454 | 57.454 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2254 | 0.2254 | 0.2254 | 0.0 | 0.39 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.69916 | 0.69916 | 0.69916 | 0.0 | 1.19 Other | | 0.1618 | | | 0.28 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10367 ave 10367 max 10367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486240 ave 486240 max 486240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486240 Ave neighs/atom = 60.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.372610532057, Press = -1.13949814751935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36498.666 -36498.666 -36759.863 -36759.863 252.62028 252.62028 158131.82 158131.82 562.26461 562.26461 35000 -36495.379 -36495.379 -36756.385 -36756.385 252.43512 252.43512 158153.44 158153.44 410.63806 410.63806 Loop time of 55.9516 on 1 procs for 1000 steps with 8000 atoms Performance: 1.544 ns/day, 15.542 hours/ns, 17.873 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.01 | 55.01 | 55.01 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18309 | 0.18309 | 0.18309 | 0.0 | 0.33 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.71586 | 0.71586 | 0.71586 | 0.0 | 1.28 Other | | 0.0421 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10385 ave 10385 max 10385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486528 ave 486528 max 486528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486528 Ave neighs/atom = 60.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.327709000726, Press = -0.733371984619557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36495.379 -36495.379 -36756.385 -36756.385 252.43512 252.43512 158153.44 158153.44 410.63806 410.63806 36000 -36498.074 -36498.074 -36756.21 -36756.21 249.65984 249.65984 158173.55 158173.55 237.56329 237.56329 Loop time of 58.9935 on 1 procs for 1000 steps with 8000 atoms Performance: 1.465 ns/day, 16.387 hours/ns, 16.951 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.991 | 57.991 | 57.991 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14317 | 0.14317 | 0.14317 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.79801 | 0.79801 | 0.79801 | 0.0 | 1.35 Other | | 0.06174 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10431 ave 10431 max 10431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486378 ave 486378 max 486378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486378 Ave neighs/atom = 60.7972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.311730074547, Press = -0.34651743774541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36498.074 -36498.074 -36756.21 -36756.21 249.65984 249.65984 158173.55 158173.55 237.56329 237.56329 37000 -36494.551 -36494.551 -36756.424 -36756.424 253.27434 253.27434 158263.41 158263.41 -386.20774 -386.20774 Loop time of 59.2257 on 1 procs for 1000 steps with 8000 atoms Performance: 1.459 ns/day, 16.452 hours/ns, 16.885 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.349 | 58.349 | 58.349 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14134 | 0.14134 | 0.14134 | 0.0 | 0.24 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.67395 | 0.67395 | 0.67395 | 0.0 | 1.14 Other | | 0.06171 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10390 ave 10390 max 10390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486343 ave 486343 max 486343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486343 Ave neighs/atom = 60.7929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.330773735339, Press = -0.552236623034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36494.551 -36494.551 -36756.424 -36756.424 253.27434 253.27434 158263.41 158263.41 -386.20774 -386.20774 38000 -36490.771 -36490.771 -36756.352 -36756.352 256.86012 256.86012 158318.87 158318.87 -781.50609 -781.50609 Loop time of 56.6494 on 1 procs for 1000 steps with 8000 atoms Performance: 1.525 ns/day, 15.736 hours/ns, 17.652 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.409 | 55.409 | 55.409 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14341 | 0.14341 | 0.14341 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.9343 | 0.9343 | 0.9343 | 0.0 | 1.65 Other | | 0.1632 | | | 0.29 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10369 ave 10369 max 10369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486274 ave 486274 max 486274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486274 Ave neighs/atom = 60.7843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.316885770722, Press = -0.882513618883607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36490.771 -36490.771 -36756.352 -36756.352 256.86012 256.86012 158318.87 158318.87 -781.50609 -781.50609 39000 -36495.915 -36495.915 -36756.036 -36756.036 251.58 251.58 158265.44 158265.44 -429.03098 -429.03098 Loop time of 55.3558 on 1 procs for 1000 steps with 8000 atoms Performance: 1.561 ns/day, 15.377 hours/ns, 18.065 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.352 | 54.352 | 54.352 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14432 | 0.14432 | 0.14432 | 0.0 | 0.26 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.79545 | 0.79545 | 0.79545 | 0.0 | 1.44 Other | | 0.06396 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10393 ave 10393 max 10393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486224 ave 486224 max 486224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486224 Ave neighs/atom = 60.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.29872679287, Press = -1.55562418347154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36495.915 -36495.915 -36756.036 -36756.036 251.58 251.58 158265.44 158265.44 -429.03098 -429.03098 40000 -36499.856 -36499.856 -36760.306 -36760.306 251.89788 251.89788 158171.55 158171.55 250.37629 250.37629 Loop time of 55.7439 on 1 procs for 1000 steps with 8000 atoms Performance: 1.550 ns/day, 15.484 hours/ns, 17.939 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.907 | 54.907 | 54.907 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12386 | 0.12386 | 0.12386 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.60898 | 0.60898 | 0.60898 | 0.0 | 1.09 Other | | 0.1036 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10387 ave 10387 max 10387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486274 ave 486274 max 486274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486274 Ave neighs/atom = 60.7843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.28826384384, Press = -1.11082231745107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36499.856 -36499.856 -36760.306 -36760.306 251.89788 251.89788 158171.55 158171.55 250.37629 250.37629 41000 -36495.504 -36495.504 -36758.276 -36758.276 254.14414 254.14414 158168.75 158168.75 257.35792 257.35792 Loop time of 55.6981 on 1 procs for 1000 steps with 8000 atoms Performance: 1.551 ns/day, 15.472 hours/ns, 17.954 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.656 | 54.656 | 54.656 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22535 | 0.22535 | 0.22535 | 0.0 | 0.40 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.69324 | 0.69324 | 0.69324 | 0.0 | 1.24 Other | | 0.1235 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10398 ave 10398 max 10398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486386 ave 486386 max 486386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486386 Ave neighs/atom = 60.7983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.302488589589, Press = -0.650617323141235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36495.504 -36495.504 -36758.276 -36758.276 254.14414 254.14414 158168.75 158168.75 257.35792 257.35792 42000 -36497.099 -36497.099 -36757.276 -36757.276 251.6329 251.6329 158207.2 158207.2 28.397713 28.397713 Loop time of 55.262 on 1 procs for 1000 steps with 8000 atoms Performance: 1.563 ns/day, 15.351 hours/ns, 18.096 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.353 | 54.353 | 54.353 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15732 | 0.15732 | 0.15732 | 0.0 | 0.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.62209 | 0.62209 | 0.62209 | 0.0 | 1.13 Other | | 0.1295 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10385 ave 10385 max 10385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486277 ave 486277 max 486277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486277 Ave neighs/atom = 60.7846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.298887790819, Press = -0.483284246362906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36497.099 -36497.099 -36757.276 -36757.276 251.6329 251.6329 158207.2 158207.2 28.397713 28.397713 43000 -36502.151 -36502.151 -36760.073 -36760.073 249.45279 249.45279 158293.89 158293.89 -742.69781 -742.69781 Loop time of 54.6009 on 1 procs for 1000 steps with 8000 atoms Performance: 1.582 ns/day, 15.167 hours/ns, 18.315 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.695 | 53.695 | 53.695 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16361 | 0.16361 | 0.16361 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64924 | 0.64924 | 0.64924 | 0.0 | 1.19 Other | | 0.09255 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10381 ave 10381 max 10381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486337 ave 486337 max 486337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486337 Ave neighs/atom = 60.7921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.292193074023, Press = -0.641624836932698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36502.151 -36502.151 -36760.073 -36760.073 249.45279 249.45279 158293.89 158293.89 -742.69781 -742.69781 44000 -36494.581 -36494.581 -36757.266 -36757.266 254.05899 254.05899 158328.67 158328.67 -882.93227 -882.93227 Loop time of 55.1999 on 1 procs for 1000 steps with 8000 atoms Performance: 1.565 ns/day, 15.333 hours/ns, 18.116 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.254 | 54.254 | 54.254 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22707 | 0.22707 | 0.22707 | 0.0 | 0.41 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.65597 | 0.65597 | 0.65597 | 0.0 | 1.19 Other | | 0.06319 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10375 ave 10375 max 10375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486330 ave 486330 max 486330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486330 Ave neighs/atom = 60.7912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.279629025904, Press = -1.51292497014606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36494.581 -36494.581 -36757.266 -36757.266 254.05899 254.05899 158328.67 158328.67 -882.93227 -882.93227 45000 -36498.226 -36498.226 -36759.157 -36759.157 252.36203 252.36203 158149.37 158149.37 453.51433 453.51433 Loop time of 55.7792 on 1 procs for 1000 steps with 8000 atoms Performance: 1.549 ns/day, 15.494 hours/ns, 17.928 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.821 | 54.821 | 54.821 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 0.26 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.71048 | 0.71048 | 0.71048 | 0.0 | 1.27 Other | | 0.1032 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10397 ave 10397 max 10397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486254 ave 486254 max 486254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486254 Ave neighs/atom = 60.7818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.282118167148, Press = -1.06083664178354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36498.226 -36498.226 -36759.157 -36759.157 252.36203 252.36203 158149.37 158149.37 453.51433 453.51433 46000 -36500.154 -36500.154 -36759.963 -36759.963 251.27803 251.27803 158138.09 158138.09 512.27187 512.27187 Loop time of 55.5773 on 1 procs for 1000 steps with 8000 atoms Performance: 1.555 ns/day, 15.438 hours/ns, 17.993 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.704 | 54.704 | 54.704 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10463 | 0.10463 | 0.10463 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.70476 | 0.70476 | 0.70476 | 0.0 | 1.27 Other | | 0.06397 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10396 ave 10396 max 10396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486551 ave 486551 max 486551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486551 Ave neighs/atom = 60.8189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.269547795192, Press = -0.546061232674413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36500.154 -36500.154 -36759.963 -36759.963 251.27803 251.27803 158138.09 158138.09 512.27187 512.27187 47000 -36494.034 -36494.034 -36757.081 -36757.081 254.40892 254.40892 158182.88 158182.88 266.04675 266.04675 Loop time of 55.1671 on 1 procs for 1000 steps with 8000 atoms Performance: 1.566 ns/day, 15.324 hours/ns, 18.127 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.255 | 54.255 | 54.255 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12467 | 0.12467 | 0.12467 | 0.0 | 0.23 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.68347 | 0.68347 | 0.68347 | 0.0 | 1.24 Other | | 0.104 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10400 ave 10400 max 10400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486495 ave 486495 max 486495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486495 Ave neighs/atom = 60.8119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.248607966723, Press = -0.329074181210704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36494.034 -36494.034 -36757.081 -36757.081 254.40892 254.40892 158182.88 158182.88 266.04675 266.04675 48000 -36501.155 -36501.155 -36760.074 -36760.074 250.41676 250.41676 158274.79 158274.79 -544.77517 -544.77517 Loop time of 55.2379 on 1 procs for 1000 steps with 8000 atoms Performance: 1.564 ns/day, 15.344 hours/ns, 18.104 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.121 | 54.121 | 54.121 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14513 | 0.14513 | 0.14513 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.8553 | 0.8553 | 0.8553 | 0.0 | 1.55 Other | | 0.1164 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10440 ave 10440 max 10440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486437 ave 486437 max 486437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486437 Ave neighs/atom = 60.8046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.22479756233, Press = -0.339615345345162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36501.155 -36501.155 -36760.074 -36760.074 250.41676 250.41676 158274.79 158274.79 -544.77517 -544.77517 49000 -36494.179 -36494.179 -36760.438 -36760.438 257.51603 257.51603 158357.95 158357.95 -1064.0633 -1064.0633 Loop time of 54.2752 on 1 procs for 1000 steps with 8000 atoms Performance: 1.592 ns/day, 15.076 hours/ns, 18.425 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.351 | 53.351 | 53.351 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21676 | 0.21676 | 0.21676 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.6136 | 0.6136 | 0.6136 | 0.0 | 1.13 Other | | 0.09341 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10419 ave 10419 max 10419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486337 ave 486337 max 486337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486337 Ave neighs/atom = 60.7921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.221411897134, Press = -0.744986195264822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36494.179 -36494.179 -36760.438 -36760.438 257.51603 257.51603 158357.95 158357.95 -1064.0633 -1064.0633 50000 -36500.359 -36500.359 -36760.806 -36760.806 251.89509 251.89509 158230.92 158230.92 -232.2107 -232.2107 Loop time of 55.6445 on 1 procs for 1000 steps with 8000 atoms Performance: 1.553 ns/day, 15.457 hours/ns, 17.971 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.684 | 54.684 | 54.684 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21531 | 0.21531 | 0.21531 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.61122 | 0.61122 | 0.61122 | 0.0 | 1.10 Other | | 0.1335 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10389 ave 10389 max 10389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486362 ave 486362 max 486362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486362 Ave neighs/atom = 60.7953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.217603459053, Press = -1.01993309935889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36500.359 -36500.359 -36760.806 -36760.806 251.89509 251.89509 158230.92 158230.92 -232.2107 -232.2107 51000 -36496.112 -36496.112 -36757.317 -36757.317 252.62809 252.62809 158179.2 158179.2 213.26752 213.26752 Loop time of 55.0486 on 1 procs for 1000 steps with 8000 atoms Performance: 1.570 ns/day, 15.291 hours/ns, 18.166 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.209 | 54.209 | 54.209 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20564 | 0.20564 | 0.20564 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.5702 | 0.5702 | 0.5702 | 0.0 | 1.04 Other | | 0.064 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10358 ave 10358 max 10358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486359 ave 486359 max 486359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486359 Ave neighs/atom = 60.7949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.216596049222, Press = -0.654493435382174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36496.112 -36496.112 -36757.317 -36757.317 252.62809 252.62809 158179.2 158179.2 213.26752 213.26752 52000 -36500.342 -36500.342 -36760.002 -36760.002 251.13341 251.13341 158122.39 158122.39 626.58101 626.58101 Loop time of 49.6951 on 1 procs for 1000 steps with 8000 atoms Performance: 1.739 ns/day, 13.804 hours/ns, 20.123 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.099 | 49.099 | 49.099 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11633 | 0.11633 | 0.11633 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43683 | 0.43683 | 0.43683 | 0.0 | 0.88 Other | | 0.04246 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10385 ave 10385 max 10385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486337 ave 486337 max 486337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486337 Ave neighs/atom = 60.7921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.217218295458, Press = -0.464089626301178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36500.342 -36500.342 -36760.002 -36760.002 251.13341 251.13341 158122.39 158122.39 626.58101 626.58101 53000 -36495.884 -36495.884 -36758.376 -36758.376 253.87238 253.87238 158176.14 158176.14 245.80763 245.80763 Loop time of 46.609 on 1 procs for 1000 steps with 8000 atoms Performance: 1.854 ns/day, 12.947 hours/ns, 21.455 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.851 | 45.851 | 45.851 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.61547 | 0.61547 | 0.61547 | 0.0 | 1.32 Other | | 0.04132 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10406 ave 10406 max 10406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486473 ave 486473 max 486473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486473 Ave neighs/atom = 60.8091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192913046254, Press = -0.234687625563588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36495.884 -36495.884 -36758.376 -36758.376 253.87238 253.87238 158176.14 158176.14 245.80763 245.80763 54000 -36500.026 -36500.026 -36758.91 -36758.91 250.38332 250.38332 158282.66 158282.66 -541.59914 -541.59914 Loop time of 48.5455 on 1 procs for 1000 steps with 8000 atoms Performance: 1.780 ns/day, 13.485 hours/ns, 20.599 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.745 | 47.745 | 47.745 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20263 | 0.20263 | 0.20263 | 0.0 | 0.42 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.53572 | 0.53572 | 0.53572 | 0.0 | 1.10 Other | | 0.06175 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10389 ave 10389 max 10389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486375 ave 486375 max 486375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486375 Ave neighs/atom = 60.7969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.185645703995, Press = -0.226782444283635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36500.026 -36500.026 -36758.91 -36758.91 250.38332 250.38332 158282.66 158282.66 -541.59914 -541.59914 55000 -36496.997 -36496.997 -36757.173 -36757.173 251.63269 251.63269 158407.32 158407.32 -1485.9475 -1485.9475 Loop time of 49.4086 on 1 procs for 1000 steps with 8000 atoms Performance: 1.749 ns/day, 13.725 hours/ns, 20.239 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.469 | 48.469 | 48.469 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19086 | 0.19086 | 0.19086 | 0.0 | 0.39 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.68748 | 0.68748 | 0.68748 | 0.0 | 1.39 Other | | 0.06146 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10374 ave 10374 max 10374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486292 ave 486292 max 486292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486292 Ave neighs/atom = 60.7865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189167289362, Press = -0.669427557197744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36496.997 -36496.997 -36757.173 -36757.173 251.63269 251.63269 158407.32 158407.32 -1485.9475 -1485.9475 56000 -36490.238 -36490.238 -36755.698 -36755.698 256.74303 256.74303 158264.75 158264.75 -367.045 -367.045 Loop time of 46.7418 on 1 procs for 1000 steps with 8000 atoms Performance: 1.848 ns/day, 12.984 hours/ns, 21.394 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.121 | 46.121 | 46.121 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10194 | 0.10194 | 0.10194 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.4761 | 0.4761 | 0.4761 | 0.0 | 1.02 Other | | 0.0423 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10350 ave 10350 max 10350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486154 ave 486154 max 486154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486154 Ave neighs/atom = 60.7692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.196958133777, Press = -0.869065311306526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36490.238 -36490.238 -36755.698 -36755.698 256.74303 256.74303 158264.75 158264.75 -367.045 -367.045 57000 -36494.788 -36494.788 -36754.247 -36754.247 250.9392 250.9392 158169.63 158169.63 298.78552 298.78552 Loop time of 46.8893 on 1 procs for 1000 steps with 8000 atoms Performance: 1.843 ns/day, 13.025 hours/ns, 21.327 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.114 | 46.114 | 46.114 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18031 | 0.18031 | 0.18031 | 0.0 | 0.38 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.55308 | 0.55308 | 0.55308 | 0.0 | 1.18 Other | | 0.04178 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10366 ave 10366 max 10366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486287 ave 486287 max 486287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486287 Ave neighs/atom = 60.7859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190620060816, Press = -0.65168512329669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36494.788 -36494.788 -36754.247 -36754.247 250.9392 250.9392 158169.63 158169.63 298.78552 298.78552 58000 -36502.38 -36502.38 -36758.627 -36758.627 247.83244 247.83244 158149.73 158149.73 450.24455 450.24455 Loop time of 46.0197 on 1 procs for 1000 steps with 8000 atoms Performance: 1.877 ns/day, 12.783 hours/ns, 21.730 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.312 | 45.312 | 45.312 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12048 | 0.12048 | 0.12048 | 0.0 | 0.26 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.53481 | 0.53481 | 0.53481 | 0.0 | 1.16 Other | | 0.05202 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10399 ave 10399 max 10399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486279 ave 486279 max 486279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486279 Ave neighs/atom = 60.7849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176171637466, Press = -0.414138590644008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36502.38 -36502.38 -36758.627 -36758.627 247.83244 247.83244 158149.73 158149.73 450.24455 450.24455 59000 -36494.302 -36494.302 -36758.654 -36758.654 255.67235 255.67235 158182.12 158182.12 212.89709 212.89709 Loop time of 42.4363 on 1 procs for 1000 steps with 8000 atoms Performance: 2.036 ns/day, 11.788 hours/ns, 23.565 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.754 | 41.754 | 41.754 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12021 | 0.12021 | 0.12021 | 0.0 | 0.28 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.5122 | 0.5122 | 0.5122 | 0.0 | 1.21 Other | | 0.05009 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10416 ave 10416 max 10416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486421 ave 486421 max 486421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486421 Ave neighs/atom = 60.8026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.165002285141, Press = -0.297235021176777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36494.302 -36494.302 -36758.654 -36758.654 255.67235 255.67235 158182.12 158182.12 212.89709 212.89709 60000 -36500.849 -36500.849 -36763.758 -36763.758 254.2762 254.2762 158279.74 158279.74 -553.81933 -553.81933 Loop time of 42.7424 on 1 procs for 1000 steps with 8000 atoms Performance: 2.021 ns/day, 11.873 hours/ns, 23.396 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.124 | 42.124 | 42.124 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45562 | 0.45562 | 0.45562 | 0.0 | 1.07 Other | | 0.04139 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10398 ave 10398 max 10398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486306 ave 486306 max 486306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486306 Ave neighs/atom = 60.7882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 158208.567719277 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0