# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.1529443442821545*${_u_distance} variable latticeconst_converted equal 4.1529443442821545*1 lattice fcc ${latticeconst_converted} lattice fcc 4.15294434428215 Lattice spacing in x,y,z = 4.15294 4.15294 4.15294 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (41.5294 41.5294 41.5294) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000447035 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 71625.6098648055 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 71625.6098648055/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 71625.6098648055/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 71625.6098648055/(1*1*${_u_distance}) variable V0_metal equal 71625.6098648055/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 71625.6098648055*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 71625.6098648055 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_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 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11991.625 -11991.625 -12132.82 -12132.82 273.15 273.15 71625.61 71625.61 2105.5329 2105.5329 1000 -11830.554 -11830.554 -11979.173 -11979.173 287.51361 287.51361 72808.454 72808.454 850.67466 850.67466 Loop time of 17.7377 on 1 procs for 1000 steps with 4000 atoms Performance: 4.871 ns/day, 4.927 hours/ns, 56.377 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.227 | 17.227 | 17.227 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03937 | 0.03937 | 0.03937 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.45105 | 0.45105 | 0.45105 | 0.0 | 2.54 Other | | 0.01998 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11830.554 -11830.554 -11979.173 -11979.173 287.51361 287.51361 72808.454 72808.454 850.67466 850.67466 2000 -11847.441 -11847.441 -11986.214 -11986.214 268.46653 268.46653 72768.375 72768.375 679.90577 679.90577 Loop time of 20.3361 on 1 procs for 1000 steps with 4000 atoms Performance: 4.249 ns/day, 5.649 hours/ns, 49.174 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.903 | 19.903 | 19.903 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0811 | 0.0811 | 0.0811 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.33115 | 0.33115 | 0.33115 | 0.0 | 1.63 Other | | 0.02037 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405524 ave 405524 max 405524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405524 Ave neighs/atom = 101.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11847.441 -11847.441 -11986.214 -11986.214 268.46653 268.46653 72768.375 72768.375 679.90577 679.90577 3000 -11848.746 -11848.746 -11986.426 -11986.426 266.35135 266.35135 72794.501 72794.501 -10.377387 -10.377387 Loop time of 20.3501 on 1 procs for 1000 steps with 4000 atoms Performance: 4.246 ns/day, 5.653 hours/ns, 49.140 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.888 | 19.888 | 19.888 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079887 | 0.079887 | 0.079887 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36113 | 0.36113 | 0.36113 | 0.0 | 1.77 Other | | 0.02056 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404522 ave 404522 max 404522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404522 Ave neighs/atom = 101.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11848.746 -11848.746 -11986.426 -11986.426 266.35135 266.35135 72794.501 72794.501 -10.377387 -10.377387 4000 -11845.364 -11845.364 -11986.413 -11986.413 272.86951 272.86951 72832.173 72832.173 -596.51499 -596.51499 Loop time of 21.1023 on 1 procs for 1000 steps with 4000 atoms Performance: 4.094 ns/day, 5.862 hours/ns, 47.388 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.691 | 20.691 | 20.691 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081384 | 0.081384 | 0.081384 | 0.0 | 0.39 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.29001 | 0.29001 | 0.29001 | 0.0 | 1.37 Other | | 0.04022 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404264 ave 404264 max 404264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404264 Ave neighs/atom = 101.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11845.364 -11845.364 -11986.413 -11986.413 272.86951 272.86951 72832.173 72832.173 -596.51499 -596.51499 5000 -11843.883 -11843.883 -11986.618 -11986.618 276.13098 276.13098 72780.307 72780.307 352.78672 352.78672 Loop time of 19.253 on 1 procs for 1000 steps with 4000 atoms Performance: 4.488 ns/day, 5.348 hours/ns, 51.940 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.734 | 18.734 | 18.734 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37816 | 0.37816 | 0.37816 | 0.0 | 1.96 Other | | 0.04043 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403440 ave 403440 max 403440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403440 Ave neighs/atom = 100.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.010935694397, Press = -322.460189024323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11843.883 -11843.883 -11986.618 -11986.618 276.13098 276.13098 72780.307 72780.307 352.78672 352.78672 6000 -11849.316 -11849.316 -11988.308 -11988.308 268.88995 268.88995 72835.18 72835.18 -974.69753 -974.69753 Loop time of 20.8475 on 1 procs for 1000 steps with 4000 atoms Performance: 4.144 ns/day, 5.791 hours/ns, 47.967 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.314 | 20.314 | 20.314 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079666 | 0.079666 | 0.079666 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41332 | 0.41332 | 0.41332 | 0.0 | 1.98 Other | | 0.04039 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404260 ave 404260 max 404260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404260 Ave neighs/atom = 101.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.369228007722, Press = -3.2602002425825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11849.316 -11849.316 -11988.308 -11988.308 268.88995 268.88995 72835.18 72835.18 -974.69753 -974.69753 7000 -11844.131 -11844.131 -11986.428 -11986.428 275.28262 275.28262 72780.385 72780.385 427.17527 427.17527 Loop time of 20.4191 on 1 procs for 1000 steps with 4000 atoms Performance: 4.231 ns/day, 5.672 hours/ns, 48.974 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.012 | 20.012 | 20.012 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080568 | 0.080568 | 0.080568 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24558 | 0.24558 | 0.24558 | 0.0 | 1.20 Other | | 0.08058 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402728 ave 402728 max 402728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402728 Ave neighs/atom = 100.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.880456235941, Press = -26.4783833894202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11844.131 -11844.131 -11986.428 -11986.428 275.28262 275.28262 72780.385 72780.385 427.17527 427.17527 8000 -11847.202 -11847.202 -11987.682 -11987.682 271.76891 271.76891 72694.679 72694.679 1821.4887 1821.4887 Loop time of 19.2805 on 1 procs for 1000 steps with 4000 atoms Performance: 4.481 ns/day, 5.356 hours/ns, 51.866 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.916 | 18.916 | 18.916 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07994 | 0.07994 | 0.07994 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26425 | 0.26425 | 0.26425 | 0.0 | 1.37 Other | | 0.02025 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403904 ave 403904 max 403904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403904 Ave neighs/atom = 100.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.110636460394, Press = -3.42594715068967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11847.202 -11847.202 -11987.682 -11987.682 271.76891 271.76891 72694.679 72694.679 1821.4887 1821.4887 9000 -11843.941 -11843.941 -11985.558 -11985.558 273.96713 273.96713 72900.741 72900.741 -1867.2205 -1867.2205 Loop time of 20.5505 on 1 procs for 1000 steps with 4000 atoms Performance: 4.204 ns/day, 5.708 hours/ns, 48.661 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.935 | 19.935 | 19.935 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1198 | 0.1198 | 0.1198 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4356 | 0.4356 | 0.4356 | 0.0 | 2.12 Other | | 0.06018 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406034 ave 406034 max 406034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406034 Ave neighs/atom = 101.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.168426989216, Press = 2.4786767386548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11843.941 -11843.941 -11985.558 -11985.558 273.96713 273.96713 72900.741 72900.741 -1867.2205 -1867.2205 10000 -11843.977 -11843.977 -11983.945 -11983.945 270.77902 270.77902 72858.923 72858.923 -796.47517 -796.47517 Loop time of 21.33 on 1 procs for 1000 steps with 4000 atoms Performance: 4.051 ns/day, 5.925 hours/ns, 46.882 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.786 | 20.786 | 20.786 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07998 | 0.07998 | 0.07998 | 0.0 | 0.37 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.40373 | 0.40373 | 0.40373 | 0.0 | 1.89 Other | | 0.0602 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401996 ave 401996 max 401996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401996 Ave neighs/atom = 100.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.548003582701, Press = -4.76883014160059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11843.977 -11843.977 -11983.945 -11983.945 270.77902 270.77902 72858.923 72858.923 -796.47517 -796.47517 11000 -11846.999 -11846.999 -11988.801 -11988.801 274.32595 274.32595 72772.259 72772.259 169.46961 169.46961 Loop time of 20.1429 on 1 procs for 1000 steps with 4000 atoms Performance: 4.289 ns/day, 5.595 hours/ns, 49.645 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.66 | 19.66 | 19.66 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079619 | 0.079619 | 0.079619 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36308 | 0.36308 | 0.36308 | 0.0 | 1.80 Other | | 0.04027 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402810 ave 402810 max 402810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402810 Ave neighs/atom = 100.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.464687946869, Press = -3.85939229457875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11846.999 -11846.999 -11988.801 -11988.801 274.32595 274.32595 72772.259 72772.259 169.46961 169.46961 12000 -11843.754 -11843.754 -11985.391 -11985.391 274.00629 274.00629 72771.733 72771.733 747.03278 747.03278 Loop time of 18.3348 on 1 procs for 1000 steps with 4000 atoms Performance: 4.712 ns/day, 5.093 hours/ns, 54.541 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.85 | 17.85 | 17.85 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12008 | 0.12008 | 0.12008 | 0.0 | 0.65 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34406 | 0.34406 | 0.34406 | 0.0 | 1.88 Other | | 0.02016 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404194 ave 404194 max 404194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404194 Ave neighs/atom = 101.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.498205240037, Press = 0.0778632051070198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11843.754 -11843.754 -11985.391 -11985.391 274.00629 274.00629 72771.733 72771.733 747.03278 747.03278 13000 -11845.516 -11845.516 -11986.163 -11986.163 272.09071 272.09071 72898.888 72898.888 -1861.7982 -1861.7982 Loop time of 18.187 on 1 procs for 1000 steps with 4000 atoms Performance: 4.751 ns/day, 5.052 hours/ns, 54.984 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.683 | 17.683 | 17.683 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039732 | 0.039732 | 0.039732 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43397 | 0.43397 | 0.43397 | 0.0 | 2.39 Other | | 0.03014 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404774 ave 404774 max 404774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404774 Ave neighs/atom = 101.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.484279124839, Press = -4.16715378691024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11845.516 -11845.516 -11986.163 -11986.163 272.09071 272.09071 72898.888 72898.888 -1861.7982 -1861.7982 14000 -11848.097 -11848.097 -11987.433 -11987.433 269.55495 269.55495 72778.178 72778.178 258.45827 258.45827 Loop time of 18.2535 on 1 procs for 1000 steps with 4000 atoms Performance: 4.733 ns/day, 5.070 hours/ns, 54.784 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.887 | 17.887 | 17.887 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039812 | 0.039812 | 0.039812 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30646 | 0.30646 | 0.30646 | 0.0 | 1.68 Other | | 0.02053 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402182 ave 402182 max 402182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402182 Ave neighs/atom = 100.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.482741841934, Press = -1.51838136776074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11848.097 -11848.097 -11987.433 -11987.433 269.55495 269.55495 72778.178 72778.178 258.45827 258.45827 15000 -11841.375 -11841.375 -11982.695 -11982.695 273.39396 273.39396 72820.932 72820.932 168.0946 168.0946 Loop time of 16.6341 on 1 procs for 1000 steps with 4000 atoms Performance: 5.194 ns/day, 4.621 hours/ns, 60.117 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.231 | 16.231 | 16.231 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099303 | 0.099303 | 0.099303 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28331 | 0.28331 | 0.28331 | 0.0 | 1.70 Other | | 0.02016 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404492 ave 404492 max 404492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404492 Ave neighs/atom = 101.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.519593370518, Press = -0.0109588776793047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11841.375 -11841.375 -11982.695 -11982.695 273.39396 273.39396 72820.932 72820.932 168.0946 168.0946 16000 -11847.542 -11847.542 -11986.596 -11986.596 269.00892 269.00892 72891.277 72891.277 -1742.7522 -1742.7522 Loop time of 14.7469 on 1 procs for 1000 steps with 4000 atoms Performance: 5.859 ns/day, 4.096 hours/ns, 67.811 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.444 | 14.444 | 14.444 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061124 | 0.061124 | 0.061124 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2079 | 0.2079 | 0.2079 | 0.0 | 1.41 Other | | 0.03395 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403798 ave 403798 max 403798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403798 Ave neighs/atom = 100.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.398457733244, Press = -3.10912331018543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11847.542 -11847.542 -11986.596 -11986.596 269.00892 269.00892 72891.277 72891.277 -1742.7522 -1742.7522 17000 -11844.01 -11844.01 -11986.048 -11986.048 274.78337 274.78337 72801.013 72801.013 123.34467 123.34467 Loop time of 15.3047 on 1 procs for 1000 steps with 4000 atoms Performance: 5.645 ns/day, 4.251 hours/ns, 65.339 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.68 | 14.68 | 14.68 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039952 | 0.039952 | 0.039952 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.56444 | 0.56444 | 0.56444 | 0.0 | 3.69 Other | | 0.02006 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402048 ave 402048 max 402048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402048 Ave neighs/atom = 100.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.379312339202, Press = -2.10252353464001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11844.01 -11844.01 -11986.048 -11986.048 274.78337 274.78337 72801.013 72801.013 123.34467 123.34467 18000 -11843.57 -11843.57 -11988.168 -11988.168 279.73601 279.73601 72825.462 72825.462 -727.27425 -727.27425 Loop time of 14.7932 on 1 procs for 1000 steps with 4000 atoms Performance: 5.841 ns/day, 4.109 hours/ns, 67.598 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.387 | 14.387 | 14.387 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059568 | 0.059568 | 0.059568 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28701 | 0.28701 | 0.28701 | 0.0 | 1.94 Other | | 0.06001 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403852 ave 403852 max 403852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403852 Ave neighs/atom = 100.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.448467781166, Press = -1.52332669045997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11843.57 -11843.57 -11988.168 -11988.168 279.73601 279.73601 72825.462 72825.462 -727.27425 -727.27425 19000 -11845.545 -11845.545 -11985.707 -11985.707 271.15363 271.15363 72812.639 72812.639 -138.9532 -138.9532 Loop time of 13.9534 on 1 procs for 1000 steps with 4000 atoms Performance: 6.192 ns/day, 3.876 hours/ns, 71.667 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.65 | 13.65 | 13.65 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039649 | 0.039649 | 0.039649 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22352 | 0.22352 | 0.22352 | 0.0 | 1.60 Other | | 0.04009 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403310 ave 403310 max 403310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403310 Ave neighs/atom = 100.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.471607904599, Press = -0.886079666109815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11845.545 -11845.545 -11985.707 -11985.707 271.15363 271.15363 72812.639 72812.639 -138.9532 -138.9532 20000 -11849.179 -11849.179 -11987.9 -11987.9 268.36543 268.36543 72753.289 72753.289 583.28045 583.28045 Loop time of 12.9663 on 1 procs for 1000 steps with 4000 atoms Performance: 6.663 ns/day, 3.602 hours/ns, 77.123 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.601 | 12.601 | 12.601 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059777 | 0.059777 | 0.059777 | 0.0 | 0.46 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26515 | 0.26515 | 0.26515 | 0.0 | 2.04 Other | | 0.0404 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403906 ave 403906 max 403906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403906 Ave neighs/atom = 100.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.451836597952, Press = -0.287975109893884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11849.179 -11849.179 -11987.9 -11987.9 268.36543 268.36543 72753.289 72753.289 583.28045 583.28045 21000 -11845.043 -11845.043 -11984.37 -11984.37 269.53851 269.53851 72925.965 72925.965 -2141.8739 -2141.8739 Loop time of 11.8933 on 1 procs for 1000 steps with 4000 atoms Performance: 7.265 ns/day, 3.304 hours/ns, 84.081 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.559 | 11.559 | 11.559 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040124 | 0.040124 | 0.040124 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25395 | 0.25395 | 0.25395 | 0.0 | 2.14 Other | | 0.04022 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404444 ave 404444 max 404444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404444 Ave neighs/atom = 101.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.445311555513, Press = -0.922543865145835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11845.043 -11845.043 -11984.37 -11984.37 269.53851 269.53851 72925.965 72925.965 -2141.8739 -2141.8739 22000 -11847.46 -11847.46 -11989.747 -11989.747 275.26476 275.26476 72767.395 72767.395 148.04452 148.04452 Loop time of 12.24 on 1 procs for 1000 steps with 4000 atoms Performance: 7.059 ns/day, 3.400 hours/ns, 81.699 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.978 | 11.978 | 11.978 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039463 | 0.039463 | 0.039463 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20261 | 0.20261 | 0.20261 | 0.0 | 1.66 Other | | 0.01994 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402266 ave 402266 max 402266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402266 Ave neighs/atom = 100.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.527828049414, Press = -1.81470684816705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11847.46 -11847.46 -11989.747 -11989.747 275.26476 275.26476 72767.395 72767.395 148.04452 148.04452 23000 -11840.234 -11840.234 -11983.999 -11983.999 278.1239 278.1239 72738.148 72738.148 1625.4177 1625.4177 Loop time of 13.1643 on 1 procs for 1000 steps with 4000 atoms Performance: 6.563 ns/day, 3.657 hours/ns, 75.963 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.84 | 12.84 | 12.84 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039959 | 0.039959 | 0.039959 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24444 | 0.24444 | 0.24444 | 0.0 | 1.86 Other | | 0.03985 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404196 ave 404196 max 404196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404196 Ave neighs/atom = 101.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.56184874266, Press = -2.00135976330811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11840.234 -11840.234 -11983.999 -11983.999 278.1239 278.1239 72738.148 72738.148 1625.4177 1625.4177 24000 -11842.383 -11842.383 -11983.668 -11983.668 273.32475 273.32475 72872.281 72872.281 -994.77554 -994.77554 Loop time of 14.4935 on 1 procs for 1000 steps with 4000 atoms Performance: 5.961 ns/day, 4.026 hours/ns, 68.997 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.189 | 14.189 | 14.189 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039525 | 0.039525 | 0.039525 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2451 | 0.2451 | 0.2451 | 0.0 | 1.69 Other | | 0.0199 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405210 ave 405210 max 405210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405210 Ave neighs/atom = 101.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.622159417582, Press = -0.0637305351816029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11842.383 -11842.383 -11983.668 -11983.668 273.32475 273.32475 72872.281 72872.281 -994.77554 -994.77554 25000 -11848.247 -11848.247 -11987.35 -11987.35 269.10319 269.10319 72767.681 72767.681 441.97351 441.97351 Loop time of 15.1748 on 1 procs for 1000 steps with 4000 atoms Performance: 5.694 ns/day, 4.215 hours/ns, 65.899 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.75 | 14.75 | 14.75 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079702 | 0.079702 | 0.079702 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26409 | 0.26409 | 0.26409 | 0.0 | 1.74 Other | | 0.08054 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403394 ave 403394 max 403394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403394 Ave neighs/atom = 100.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.629306626558, Press = -1.45775890164445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11848.247 -11848.247 -11987.35 -11987.35 269.10319 269.10319 72767.681 72767.681 441.97351 441.97351 26000 -11846.936 -11846.936 -11985.629 -11985.629 268.31095 268.31095 72767.824 72767.824 656.27018 656.27018 Loop time of 13.1846 on 1 procs for 1000 steps with 4000 atoms Performance: 6.553 ns/day, 3.662 hours/ns, 75.846 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.922 | 12.922 | 12.922 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039515 | 0.039515 | 0.039515 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20271 | 0.20271 | 0.20271 | 0.0 | 1.54 Other | | 0.02006 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404646 ave 404646 max 404646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404646 Ave neighs/atom = 101.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.619753062716, Press = -2.21523228188018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11846.936 -11846.936 -11985.629 -11985.629 268.31095 268.31095 72767.824 72767.824 656.27018 656.27018 27000 -11845.223 -11845.223 -11985.813 -11985.813 271.98194 271.98194 72781.08 72781.08 382.79381 382.79381 Loop time of 13.5949 on 1 procs for 1000 steps with 4000 atoms Performance: 6.355 ns/day, 3.776 hours/ns, 73.557 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.279 | 13.279 | 13.279 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059675 | 0.059675 | 0.059675 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19544 | 0.19544 | 0.19544 | 0.0 | 1.44 Other | | 0.06096 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404484 ave 404484 max 404484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404484 Ave neighs/atom = 101.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.569334856225, Press = 0.487760449894515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11845.223 -11845.223 -11985.813 -11985.813 271.98194 271.98194 72781.08 72781.08 382.79381 382.79381 28000 -11843.847 -11843.847 -11985.196 -11985.196 273.45029 273.45029 72843.125 72843.125 -682.27958 -682.27958 Loop time of 12.7609 on 1 procs for 1000 steps with 4000 atoms Performance: 6.771 ns/day, 3.545 hours/ns, 78.365 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.438 | 12.438 | 12.438 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059596 | 0.059596 | 0.059596 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18297 | 0.18297 | 0.18297 | 0.0 | 1.43 Other | | 0.08 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404212 ave 404212 max 404212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404212 Ave neighs/atom = 101.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.50832844623, Press = -1.05864032188616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11843.847 -11843.847 -11985.196 -11985.196 273.45029 273.45029 72843.125 72843.125 -682.27958 -682.27958 29000 -11844.589 -11844.589 -11986.217 -11986.217 273.98911 273.98911 72825.306 72825.306 -438.23958 -438.23958 Loop time of 14.7631 on 1 procs for 1000 steps with 4000 atoms Performance: 5.852 ns/day, 4.101 hours/ns, 67.737 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.355 | 14.355 | 14.355 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059844 | 0.059844 | 0.059844 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32801 | 0.32801 | 0.32801 | 0.0 | 2.22 Other | | 0.02012 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403462 ave 403462 max 403462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403462 Ave neighs/atom = 100.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.484970371793, Press = -0.598407458076788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11844.589 -11844.589 -11986.217 -11986.217 273.98911 273.98911 72825.306 72825.306 -438.23958 -438.23958 30000 -11849.162 -11849.162 -11986.483 -11986.483 265.65622 265.65622 72737.035 72737.035 1144.6004 1144.6004 Loop time of 17.0888 on 1 procs for 1000 steps with 4000 atoms Performance: 5.056 ns/day, 4.747 hours/ns, 58.518 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.533 | 16.533 | 16.533 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08997 | 0.08997 | 0.08997 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42559 | 0.42559 | 0.42559 | 0.0 | 2.49 Other | | 0.04028 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403394 ave 403394 max 403394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403394 Ave neighs/atom = 100.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.472421396646, Press = 0.487838104953597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11849.162 -11849.162 -11986.483 -11986.483 265.65622 265.65622 72737.035 72737.035 1144.6004 1144.6004 31000 -11845.637 -11845.637 -11987.761 -11987.761 274.94991 274.94991 72843.131 72843.131 -971.46155 -971.46155 Loop time of 14.2795 on 1 procs for 1000 steps with 4000 atoms Performance: 6.051 ns/day, 3.967 hours/ns, 70.030 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.982 | 13.982 | 13.982 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10051 | 0.10051 | 0.10051 | 0.0 | 0.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17689 | 0.17689 | 0.17689 | 0.0 | 1.24 Other | | 0.02024 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405302 ave 405302 max 405302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405302 Ave neighs/atom = 101.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.472821001803, Press = -0.936237763046129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11845.637 -11845.637 -11987.761 -11987.761 274.94991 274.94991 72843.131 72843.131 -971.46155 -971.46155 32000 -11851.909 -11851.909 -11991.607 -11991.607 270.25507 270.25507 72752.816 72752.816 174.09985 174.09985 Loop time of 17.4368 on 1 procs for 1000 steps with 4000 atoms Performance: 4.955 ns/day, 4.844 hours/ns, 57.350 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.972 | 16.972 | 16.972 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079926 | 0.079926 | 0.079926 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34507 | 0.34507 | 0.34507 | 0.0 | 1.98 Other | | 0.04019 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402854 ave 402854 max 402854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402854 Ave neighs/atom = 100.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.473502499873, Press = -0.859268107999934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11851.909 -11851.909 -11991.607 -11991.607 270.25507 270.25507 72752.816 72752.816 174.09985 174.09985 33000 -11841.937 -11841.937 -11986.558 -11986.558 279.77942 279.77942 72806.643 72806.643 -80.456929 -80.456929 Loop time of 15.6597 on 1 procs for 1000 steps with 4000 atoms Performance: 5.517 ns/day, 4.350 hours/ns, 63.858 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.273 | 15.273 | 15.273 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060215 | 0.060215 | 0.060215 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2858 | 0.2858 | 0.2858 | 0.0 | 1.83 Other | | 0.04055 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404300 ave 404300 max 404300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404300 Ave neighs/atom = 101.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.45724980674, Press = 0.185046988553347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11841.937 -11841.937 -11986.558 -11986.558 279.77942 279.77942 72806.643 72806.643 -80.456929 -80.456929 34000 -11844.973 -11844.973 -11989.464 -11989.464 279.52805 279.52805 72816.44 72816.44 -765.76564 -765.76564 Loop time of 15.5791 on 1 procs for 1000 steps with 4000 atoms Performance: 5.546 ns/day, 4.328 hours/ns, 64.189 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.175 | 15.175 | 15.175 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099806 | 0.099806 | 0.099806 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28481 | 0.28481 | 0.28481 | 0.0 | 1.83 Other | | 0.01993 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403526 ave 403526 max 403526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403526 Ave neighs/atom = 100.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.459321556263, Press = -1.25674934134949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11844.973 -11844.973 -11989.464 -11989.464 279.52805 279.52805 72816.44 72816.44 -765.76564 -765.76564 35000 -11843.67 -11843.67 -11986.734 -11986.734 276.76661 276.76661 72785.786 72785.786 296.27479 296.27479 Loop time of 17.7961 on 1 procs for 1000 steps with 4000 atoms Performance: 4.855 ns/day, 4.943 hours/ns, 56.192 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.31 | 17.31 | 17.31 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10054 | 0.10054 | 0.10054 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34496 | 0.34496 | 0.34496 | 0.0 | 1.94 Other | | 0.04031 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402992 ave 402992 max 402992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402992 Ave neighs/atom = 100.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.433408297039, Press = -0.249465996662724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11843.67 -11843.67 -11986.734 -11986.734 276.76661 276.76661 72785.786 72785.786 296.27479 296.27479 36000 -11845.175 -11845.175 -11987.227 -11987.227 274.80882 274.80882 72852.597 72852.597 -1166.9985 -1166.9985 Loop time of 16.4974 on 1 procs for 1000 steps with 4000 atoms Performance: 5.237 ns/day, 4.583 hours/ns, 60.616 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.142 | 16.142 | 16.142 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10077 | 0.10077 | 0.10077 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23417 | 0.23417 | 0.23417 | 0.0 | 1.42 Other | | 0.02042 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404164 ave 404164 max 404164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404164 Ave neighs/atom = 101.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.425117563154, Press = 0.146791209779695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11845.175 -11845.175 -11987.227 -11987.227 274.80882 274.80882 72852.597 72852.597 -1166.9985 -1166.9985 37000 -11841.589 -11841.589 -11982.359 -11982.359 272.32891 272.32891 72837.388 72837.388 -144.34494 -144.34494 Loop time of 15.7779 on 1 procs for 1000 steps with 4000 atoms Performance: 5.476 ns/day, 4.383 hours/ns, 63.380 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.445 | 15.445 | 15.445 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055953 | 0.055953 | 0.055953 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25617 | 0.25617 | 0.25617 | 0.0 | 1.62 Other | | 0.02029 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403284 ave 403284 max 403284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403284 Ave neighs/atom = 100.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.385760455579, Press = -1.74746455410853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11841.589 -11841.589 -11982.359 -11982.359 272.32891 272.32891 72837.388 72837.388 -144.34494 -144.34494 38000 -11847.757 -11847.757 -11986.514 -11986.514 268.43484 268.43484 72736.303 72736.303 1156.9787 1156.9787 Loop time of 14.8492 on 1 procs for 1000 steps with 4000 atoms Performance: 5.818 ns/day, 4.125 hours/ns, 67.344 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.511 | 14.511 | 14.511 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050419 | 0.050419 | 0.050419 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24721 | 0.24721 | 0.24721 | 0.0 | 1.66 Other | | 0.04041 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403738 ave 403738 max 403738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403738 Ave neighs/atom = 100.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.399248332055, Press = -0.875720994799046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11847.757 -11847.757 -11986.514 -11986.514 268.43484 268.43484 72736.303 72736.303 1156.9787 1156.9787 39000 -11842.72 -11842.72 -11984.545 -11984.545 274.3689 274.3689 72786.508 72786.508 523.5215 523.5215 Loop time of 15.4847 on 1 procs for 1000 steps with 4000 atoms Performance: 5.580 ns/day, 4.301 hours/ns, 64.580 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.047 | 15.047 | 15.047 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10035 | 0.10035 | 0.10035 | 0.0 | 0.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29685 | 0.29685 | 0.29685 | 0.0 | 1.92 Other | | 0.04038 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404988 ave 404988 max 404988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404988 Ave neighs/atom = 101.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.382067431074, Press = -1.14850625245048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11842.72 -11842.72 -11984.545 -11984.545 274.3689 274.3689 72786.508 72786.508 523.5215 523.5215 40000 -11845.306 -11845.306 -11988.532 -11988.532 277.0791 277.0791 72828.665 72828.665 -809.70576 -809.70576 Loop time of 16.757 on 1 procs for 1000 steps with 4000 atoms Performance: 5.156 ns/day, 4.655 hours/ns, 59.676 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.321 | 16.321 | 16.321 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080136 | 0.080136 | 0.080136 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31578 | 0.31578 | 0.31578 | 0.0 | 1.88 Other | | 0.04045 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404962 ave 404962 max 404962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404962 Ave neighs/atom = 101.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.386378872801, Press = -0.934949698595033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11845.306 -11845.306 -11988.532 -11988.532 277.0791 277.0791 72828.665 72828.665 -809.70576 -809.70576 41000 -11844.763 -11844.763 -11986.846 -11986.846 274.86877 274.86877 72767.902 72767.902 440.64835 440.64835 Loop time of 16.9005 on 1 procs for 1000 steps with 4000 atoms Performance: 5.112 ns/day, 4.695 hours/ns, 59.170 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.313 | 16.313 | 16.313 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090311 | 0.090311 | 0.090311 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45622 | 0.45622 | 0.45622 | 0.0 | 2.70 Other | | 0.04039 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403488 ave 403488 max 403488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403488 Ave neighs/atom = 100.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.365811490368, Press = -0.525602404697405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11844.763 -11844.763 -11986.846 -11986.846 274.86877 274.86877 72767.902 72767.902 440.64835 440.64835 42000 -11849.059 -11849.059 -11988.736 -11988.736 270.21374 270.21374 72786.366 72786.366 -77.537006 -77.537006 Loop time of 13.7358 on 1 procs for 1000 steps with 4000 atoms Performance: 6.290 ns/day, 3.815 hours/ns, 72.802 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.428 | 13.428 | 13.428 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041044 | 0.041044 | 0.041044 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24687 | 0.24687 | 0.24687 | 0.0 | 1.80 Other | | 0.02033 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404334 ave 404334 max 404334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404334 Ave neighs/atom = 101.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.381090577353, Press = -1.04679647892348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11849.059 -11849.059 -11988.736 -11988.736 270.21374 270.21374 72786.366 72786.366 -77.537006 -77.537006 43000 -11842.861 -11842.861 -11983.89 -11983.89 272.83118 272.83118 72741.024 72741.024 1598.5605 1598.5605 Loop time of 14.7913 on 1 procs for 1000 steps with 4000 atoms Performance: 5.841 ns/day, 4.109 hours/ns, 67.607 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.445 | 14.445 | 14.445 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040082 | 0.040082 | 0.040082 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2661 | 0.2661 | 0.2661 | 0.0 | 1.80 Other | | 0.04048 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404062 ave 404062 max 404062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404062 Ave neighs/atom = 101.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.353348527603, Press = -0.233938968684623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11842.861 -11842.861 -11983.89 -11983.89 272.83118 272.83118 72741.024 72741.024 1598.5605 1598.5605 44000 -11847.922 -11847.922 -11988.616 -11988.616 272.18287 272.18287 72802.324 72802.324 -279.03814 -279.03814 Loop time of 13.711 on 1 procs for 1000 steps with 4000 atoms Performance: 6.302 ns/day, 3.809 hours/ns, 72.934 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.35 | 13.35 | 13.35 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08627 | 0.08627 | 0.08627 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25116 | 0.25116 | 0.25116 | 0.0 | 1.83 Other | | 0.02389 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405132 ave 405132 max 405132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405132 Ave neighs/atom = 101.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.351573526094, Press = -0.882060710681758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11847.922 -11847.922 -11988.616 -11988.616 272.18287 272.18287 72802.324 72802.324 -279.03814 -279.03814 45000 -11842.815 -11842.815 -11988.135 -11988.135 281.13097 281.13097 72867.612 72867.612 -1518.67 -1518.67 Loop time of 18.5865 on 1 procs for 1000 steps with 4000 atoms Performance: 4.649 ns/day, 5.163 hours/ns, 53.802 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.06 | 18.06 | 18.06 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09061 | 0.09061 | 0.09061 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39505 | 0.39505 | 0.39505 | 0.0 | 2.13 Other | | 0.04065 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403772 ave 403772 max 403772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403772 Ave neighs/atom = 100.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.356883014906, Press = -0.665875442960453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11842.815 -11842.815 -11988.135 -11988.135 281.13097 281.13097 72867.612 72867.612 -1518.67 -1518.67 46000 -11848.006 -11848.006 -11985.935 -11985.935 266.83267 266.83267 72774.28 72774.28 581.91919 581.91919 Loop time of 18.5238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.985 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.978 | 17.978 | 17.978 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1311 | 0.1311 | 0.1311 | 0.0 | 0.71 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34696 | 0.34696 | 0.34696 | 0.0 | 1.87 Other | | 0.06789 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402630 ave 402630 max 402630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402630 Ave neighs/atom = 100.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.374249565398, Press = -0.391535069171073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11848.006 -11848.006 -11985.935 -11985.935 266.83267 266.83267 72774.28 72774.28 581.91919 581.91919 47000 -11844.281 -11844.281 -11986.497 -11986.497 275.1265 275.1265 72841.677 72841.677 -740.23272 -740.23272 Loop time of 18.7381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.611 ns/day, 5.205 hours/ns, 53.367 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.267 | 18.267 | 18.267 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10125 | 0.10125 | 0.10125 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30055 | 0.30055 | 0.30055 | 0.0 | 1.60 Other | | 0.06944 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403964 ave 403964 max 403964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403964 Ave neighs/atom = 100.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.383623090835, Press = -0.59524460858754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11844.281 -11844.281 -11986.497 -11986.497 275.1265 275.1265 72841.677 72841.677 -740.23272 -740.23272 48000 -11845.535 -11845.535 -11985.478 -11985.478 270.72982 270.72982 72774.942 72774.942 681.21978 681.21978 Loop time of 16.7232 on 1 procs for 1000 steps with 4000 atoms Performance: 5.166 ns/day, 4.645 hours/ns, 59.797 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.317 | 16.317 | 16.317 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060208 | 0.060208 | 0.060208 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30537 | 0.30537 | 0.30537 | 0.0 | 1.83 Other | | 0.04028 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403354 ave 403354 max 403354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403354 Ave neighs/atom = 100.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.374483651599, Press = -0.351308045429619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11845.535 -11845.535 -11985.478 -11985.478 270.72982 270.72982 72774.942 72774.942 681.21978 681.21978 49000 -11843.92 -11843.92 -11989.085 -11989.085 280.83235 280.83235 72800.951 72800.951 -383.91962 -383.91962 Loop time of 18.1396 on 1 procs for 1000 steps with 4000 atoms Performance: 4.763 ns/day, 5.039 hours/ns, 55.128 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.613 | 17.613 | 17.613 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36587 | 0.36587 | 0.36587 | 0.0 | 2.02 Other | | 0.04072 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404606 ave 404606 max 404606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404606 Ave neighs/atom = 101.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.339606229803, Press = -0.801107741476517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11843.92 -11843.92 -11989.085 -11989.085 280.83235 280.83235 72800.951 72800.951 -383.91962 -383.91962 50000 -11848.322 -11848.322 -11988.273 -11988.273 270.74385 270.74385 72706.181 72706.181 1520.4932 1520.4932 Loop time of 16.4685 on 1 procs for 1000 steps with 4000 atoms Performance: 5.246 ns/day, 4.575 hours/ns, 60.722 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.062 | 16.062 | 16.062 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060226 | 0.060226 | 0.060226 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28618 | 0.28618 | 0.28618 | 0.0 | 1.74 Other | | 0.06052 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403290 ave 403290 max 403290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403290 Ave neighs/atom = 100.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.329405639079, Press = -0.784723271228208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11848.322 -11848.322 -11988.273 -11988.273 270.74385 270.74385 72706.181 72706.181 1520.4932 1520.4932 51000 -11841.913 -11841.913 -11983.445 -11983.445 273.80356 273.80356 72828.428 72828.428 -165.31812 -165.31812 Loop time of 18.3223 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.090 hours/ns, 54.578 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.775 | 17.775 | 17.775 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40609 | 0.40609 | 0.40609 | 0.0 | 2.22 Other | | 0.02061 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405768 ave 405768 max 405768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405768 Ave neighs/atom = 101.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.328251357294, Press = -0.473818214070678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11841.913 -11841.913 -11983.445 -11983.445 273.80356 273.80356 72828.428 72828.428 -165.31812 -165.31812 52000 -11848.688 -11848.688 -11985.815 -11985.815 265.28172 265.28172 72842.734 72842.734 -788.86754 -788.86754 Loop time of 16.7056 on 1 procs for 1000 steps with 4000 atoms Performance: 5.172 ns/day, 4.640 hours/ns, 59.860 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.359 | 16.359 | 16.359 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06069 | 0.06069 | 0.06069 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24576 | 0.24576 | 0.24576 | 0.0 | 1.47 Other | | 0.04055 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404200 ave 404200 max 404200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404200 Ave neighs/atom = 101.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 72797.0047472748 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0