# 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 charge # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.047059699892998*${_u_distance} variable latticeconst_converted equal 4.047059699892998*1 lattice fcc ${latticeconst_converted} lattice fcc 4.047059699893 Lattice spacing in x,y,z = 4.04706 4.04706 4.04706 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.4706 40.4706 40.4706) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000497103 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style smtbq pair_coeff * * ./SM_404097633924_000-files/b'ffield.smtbq.Al' Al Reading potential file ./SM_404097633924_000-files/b'ffield.smtbq.Al' with DATE: 2015-10-22 mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66285.5451982462 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66285.5451982462/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66285.5451982462/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66285.5451982462/(1*1*${_u_distance}) variable V0_metal equal 66285.5451982462/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66285.5451982462*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66285.5451982462 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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: 5000, page size: 100000 master list distance cutoff = 13.1714 ghost atom cutoff = 13.1714 binsize = 6.5857, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13173.576 -13173.576 -13335.447 -13335.447 313.15 313.15 66285.545 66285.545 2608.3774 2608.3774 1000 -12992.17 -12992.17 -13163.212 -13163.212 330.89215 330.89215 67757.787 67757.787 -228.35088 -228.35088 Loop time of 487.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.303 hours/ns, 2.053 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.4 | 486.4 | 486.4 | 0.0 | 99.86 Neigh | 0.11427 | 0.11427 | 0.11427 | 0.0 | 0.02 Comm | 0.13492 | 0.13492 | 0.13492 | 0.0 | 0.03 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.39459 | 0.39459 | 0.39459 | 0.0 | 0.08 Other | | 0.04469 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.29417e+06 ave 2.29417e+06 max 2.29417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2294174 Ave neighs/atom = 573.543 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12992.17 -12992.17 -13163.212 -13163.212 330.89215 330.89215 67757.787 67757.787 -228.35088 -228.35088 2000 -13011.543 -13011.543 -13168.331 -13168.331 303.31698 303.31698 67684.308 67684.308 -10.677365 -10.677365 Loop time of 474.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 131.927 hours/ns, 2.106 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.3 | 474.3 | 474.3 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16386 | 0.16386 | 0.16386 | 0.0 | 0.03 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.44771 | 0.44771 | 0.44771 | 0.0 | 0.09 Other | | 0.02475 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29045e+06 ave 2.29045e+06 max 2.29045e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2290452 Ave neighs/atom = 572.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13011.543 -13011.543 -13168.331 -13168.331 303.31698 303.31698 67684.308 67684.308 -10.677365 -10.677365 3000 -13000.336 -13000.336 -13164.062 -13164.062 316.73835 316.73835 67740.693 67740.693 -208.62612 -208.62612 Loop time of 608.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 168.968 hours/ns, 1.644 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 607.56 | 607.56 | 607.56 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30342 | 0.30342 | 0.30342 | 0.0 | 0.05 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.34263 | 0.34263 | 0.34263 | 0.0 | 0.06 Other | | 0.07449 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29225e+06 ave 2.29225e+06 max 2.29225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2292254 Ave neighs/atom = 573.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13000.336 -13000.336 -13164.062 -13164.062 316.73835 316.73835 67740.693 67740.693 -208.62612 -208.62612 4000 -13006.866 -13006.866 -13166.77 -13166.77 309.34368 309.34368 67714.794 67714.794 -236.66577 -236.66577 Loop time of 520.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.500 hours/ns, 1.922 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.62 | 519.62 | 519.62 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17772 | 0.17772 | 0.17772 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.31522 | 0.31522 | 0.31522 | 0.0 | 0.06 Other | | 0.08457 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29067e+06 ave 2.29067e+06 max 2.29067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2290668 Ave neighs/atom = 572.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13006.866 -13006.866 -13166.77 -13166.77 309.34368 309.34368 67714.794 67714.794 -236.66577 -236.66577 5000 -13003.308 -13003.308 -13166.664 -13166.664 316.02437 316.02437 67657.486 67657.486 460.538 460.538 Loop time of 460.514 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.921 hours/ns, 2.171 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.89 | 459.89 | 459.89 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25755 | 0.25755 | 0.25755 | 0.0 | 0.06 Output | 0.0067959 | 0.0067959 | 0.0067959 | 0.0 | 0.00 Modify | 0.33721 | 0.33721 | 0.33721 | 0.0 | 0.07 Other | | 0.02509 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.2917e+06 ave 2.2917e+06 max 2.2917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2291698 Ave neighs/atom = 572.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 316.716722409338, Press = 89.4684275759857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13003.308 -13003.308 -13166.664 -13166.664 316.02437 316.02437 67657.486 67657.486 460.538 460.538 6000 -13006.918 -13006.918 -13168.467 -13168.467 312.52749 312.52749 67635.661 67635.661 542.20647 542.20647 Loop time of 443.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 123.203 hours/ns, 2.255 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.97 | 442.97 | 442.97 | 0.0 | 99.87 Neigh | 0.16491 | 0.16491 | 0.16491 | 0.0 | 0.04 Comm | 0.14687 | 0.14687 | 0.14687 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22228 | 0.22228 | 0.22228 | 0.0 | 0.05 Other | | 0.02456 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29509e+06 ave 2.29509e+06 max 2.29509e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2295094 Ave neighs/atom = 573.774 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.793831125833, Press = -31.3924292466719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13006.918 -13006.918 -13168.467 -13168.467 312.52749 312.52749 67635.661 67635.661 542.20647 542.20647 7000 -13004.677 -13004.677 -13167.635 -13167.635 315.25328 315.25328 67796.945 67796.945 -1185.897 -1185.897 Loop time of 376.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.448 hours/ns, 2.659 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.57 | 375.57 | 375.57 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14464 | 0.14464 | 0.14464 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2529 | 0.2529 | 0.2529 | 0.0 | 0.07 Other | | 0.04481 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29427e+06 ave 2.29427e+06 max 2.29427e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2294274 Ave neighs/atom = 573.568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.289920886952, Press = -12.727602474198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13004.677 -13004.677 -13167.635 -13167.635 315.25328 315.25328 67796.945 67796.945 -1185.897 -1185.897 8000 -13005.404 -13005.404 -13166.355 -13166.355 311.37021 311.37021 67745.511 67745.511 -572.19532 -572.19532 Loop time of 356.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.939 hours/ns, 2.808 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 355.76 | 355.76 | 355.76 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086458 | 0.086458 | 0.086458 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28368 | 0.28368 | 0.28368 | 0.0 | 0.08 Other | | 0.04483 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.28858e+06 ave 2.28858e+06 max 2.28858e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2288584 Ave neighs/atom = 572.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.956140145023, Press = 10.3082604653118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13005.404 -13005.404 -13166.355 -13166.355 311.37021 311.37021 67745.511 67745.511 -572.19532 -572.19532 9000 -13005.094 -13005.094 -13165.384 -13165.384 310.09321 310.09321 67646.302 67646.302 685.59086 685.59086 Loop time of 467.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.818 hours/ns, 2.140 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 466.8 | 466.8 | 466.8 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12616 | 0.12616 | 0.12616 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39538 | 0.39538 | 0.39538 | 0.0 | 0.08 Other | | 0.02522 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29031e+06 ave 2.29031e+06 max 2.29031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2290308 Ave neighs/atom = 572.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.71598467017, Press = 3.47820317529243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13005.094 -13005.094 -13165.384 -13165.384 310.09321 310.09321 67646.302 67646.302 685.59086 685.59086 10000 -13006.903 -13006.903 -13166.425 -13166.425 308.60638 308.60638 67653.369 67653.369 504.26119 504.26119 Loop time of 418.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.284 hours/ns, 2.389 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.15 | 418.15 | 418.15 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12612 | 0.12612 | 0.12612 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30414 | 0.30414 | 0.30414 | 0.0 | 0.07 Other | | 0.04508 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29412e+06 ave 2.29412e+06 max 2.29412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2294122 Ave neighs/atom = 573.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.400224555654, Press = 0.506922185096839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13006.903 -13006.903 -13166.425 -13166.425 308.60638 308.60638 67653.369 67653.369 504.26119 504.26119 11000 -13008.827 -13008.827 -13167.12 -13167.12 306.2301 306.2301 67718.126 67718.126 -308.55413 -308.55413 Loop time of 518.171 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.936 hours/ns, 1.930 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 517.56 | 517.56 | 517.56 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11623 | 0.11623 | 0.11623 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34517 | 0.34517 | 0.34517 | 0.0 | 0.07 Other | | 0.1453 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29378e+06 ave 2.29378e+06 max 2.29378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2293782 Ave neighs/atom = 573.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.435878520522, Press = -2.78692998312982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13008.827 -13008.827 -13167.12 -13167.12 306.2301 306.2301 67718.126 67718.126 -308.55413 -308.55413 12000 -13005.444 -13005.444 -13167.002 -13167.002 312.54538 312.54538 67773.622 67773.622 -919.30341 -919.30341 Loop time of 431.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.947 hours/ns, 2.316 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.35 | 431.35 | 431.35 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30471 | 0.30471 | 0.30471 | 0.0 | 0.07 Other | | 0.02474 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29157e+06 ave 2.29157e+06 max 2.29157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2291570 Ave neighs/atom = 572.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.215708680101, Press = 2.29584807217141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13005.444 -13005.444 -13167.002 -13167.002 312.54538 312.54538 67773.622 67773.622 -919.30341 -919.30341 13000 -13005.128 -13005.128 -13168.102 -13168.102 315.28517 315.28517 67640.413 67640.413 567.14032 567.14032 Loop time of 448.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 124.704 hours/ns, 2.227 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 448.44 | 448.44 | 448.44 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16506 | 0.16506 | 0.16506 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26792 | 0.26792 | 0.26792 | 0.0 | 0.06 Other | | 0.06445 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.28953e+06 ave 2.28953e+06 max 2.28953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2289534 Ave neighs/atom = 572.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.183073681407, Press = 5.47777114889154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13005.128 -13005.128 -13168.102 -13168.102 315.28517 315.28517 67640.413 67640.413 567.14032 567.14032 14000 -13004.055 -13004.055 -13165.944 -13165.944 313.18389 313.18389 67562.966 67562.966 1589.0428 1589.0428 Loop time of 430.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.547 hours/ns, 2.324 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.66 | 429.66 | 429.66 | 0.0 | 99.84 Neigh | 0.095079 | 0.095079 | 0.095079 | 0.0 | 0.02 Comm | 0.16341 | 0.16341 | 0.16341 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40123 | 0.40123 | 0.40123 | 0.0 | 0.09 Other | | 0.04446 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.28956e+06 ave 2.28956e+06 max 2.28956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2289562 Ave neighs/atom = 572.39 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.25912480098, Press = -0.768405392065654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13004.055 -13004.055 -13165.944 -13165.944 313.18389 313.18389 67562.966 67562.966 1589.0428 1589.0428 15000 -13008.221 -13008.221 -13170.643 -13170.643 314.21585 314.21585 67709.415 67709.415 -425.30811 -425.30811 Loop time of 408.375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.438 hours/ns, 2.449 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.94 | 407.94 | 407.94 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14192 | 0.14192 | 0.14192 | 0.0 | 0.03 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.26825 | 0.26825 | 0.26825 | 0.0 | 0.07 Other | | 0.02424 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29728e+06 ave 2.29728e+06 max 2.29728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2297280 Ave neighs/atom = 574.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.397724651227, Press = -1.84470776779822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13008.221 -13008.221 -13170.643 -13170.643 314.21585 314.21585 67709.415 67709.415 -425.30811 -425.30811 16000 -13001.875 -13001.875 -13167.025 -13167.025 319.49285 319.49285 67737.528 67737.528 -429.02043 -429.02043 Loop time of 368.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.472 hours/ns, 2.711 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.48 | 368.48 | 368.48 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 0.03 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28951 | 0.28951 | 0.28951 | 0.0 | 0.08 Other | | 0.02406 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29148e+06 ave 2.29148e+06 max 2.29148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2291480 Ave neighs/atom = 572.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.534266327243, Press = 0.995577698831055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13001.875 -13001.875 -13167.025 -13167.025 319.49285 319.49285 67737.528 67737.528 -429.02043 -429.02043 17000 -13005.008 -13005.008 -13166.685 -13166.685 312.77398 312.77398 67682.495 67682.495 184.21891 184.21891 Loop time of 361.255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.349 hours/ns, 2.768 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 360.82 | 360.82 | 360.82 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.144 | 0.144 | 0.144 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24331 | 0.24331 | 0.24331 | 0.0 | 0.07 Other | | 0.04457 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29132e+06 ave 2.29132e+06 max 2.29132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2291320 Ave neighs/atom = 572.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.585969429751, Press = 0.967320229910429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13005.008 -13005.008 -13166.685 -13166.685 312.77398 312.77398 67682.495 67682.495 184.21891 184.21891 18000 -13002.509 -13002.509 -13165.262 -13165.262 314.85706 314.85706 67658.835 67658.835 567.53258 567.53258 Loop time of 415.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.301 hours/ns, 2.409 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.59 | 414.59 | 414.59 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18449 | 0.18449 | 0.18449 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26399 | 0.26399 | 0.26399 | 0.0 | 0.06 Other | | 0.04472 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29235e+06 ave 2.29235e+06 max 2.29235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2292346 Ave neighs/atom = 573.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.569633277213, Press = -0.470996281310184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13002.509 -13002.509 -13165.262 -13165.262 314.85706 314.85706 67658.835 67658.835 567.53258 567.53258 19000 -13010.499 -13010.499 -13169.001 -13169.001 306.63114 306.63114 67734.597 67734.597 -686.06502 -686.06502 Loop time of 479.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.262 hours/ns, 2.084 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 479.33 | 479.33 | 479.33 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14468 | 0.14468 | 0.14468 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24111 | 0.24111 | 0.24111 | 0.0 | 0.05 Other | | 0.0247 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29344e+06 ave 2.29344e+06 max 2.29344e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2293444 Ave neighs/atom = 573.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.449554273699, Press = -2.3381280400412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13010.499 -13010.499 -13169.001 -13169.001 306.63114 306.63114 67734.597 67734.597 -686.06502 -686.06502 20000 -13004.875 -13004.875 -13165.12 -13165.12 310.00548 310.00548 67784.278 67784.278 -833.84025 -833.84025 Loop time of 485.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.788 hours/ns, 2.061 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.64 | 484.64 | 484.64 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11418 | 0.11418 | 0.11418 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46184 | 0.46184 | 0.46184 | 0.0 | 0.10 Other | | 0.02449 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29083e+06 ave 2.29083e+06 max 2.29083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2290828 Ave neighs/atom = 572.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.489886630303, Press = 1.7344936035765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13004.875 -13004.875 -13165.12 -13165.12 310.00548 310.00548 67784.278 67784.278 -833.84025 -833.84025 21000 -13005.521 -13005.521 -13165.982 -13165.982 310.42131 310.42131 67633.54 67633.54 788.72242 788.72242 Loop time of 495.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.719 hours/ns, 2.017 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 495.2 | 495.2 | 495.2 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14345 | 0.14345 | 0.14345 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36068 | 0.36068 | 0.36068 | 0.0 | 0.07 Other | | 0.08427 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.28896e+06 ave 2.28896e+06 max 2.28896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2288960 Ave neighs/atom = 572.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.501304414415, Press = 1.94428596117985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13005.521 -13005.521 -13165.982 -13165.982 310.42131 310.42131 67633.54 67633.54 788.72242 788.72242 22000 -12998.367 -12998.367 -13163.029 -13163.029 318.55025 318.55025 67687.621 67687.621 490.65075 490.65075 Loop time of 476.906 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.474 hours/ns, 2.097 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 476.14 | 476.14 | 476.14 | 0.0 | 99.84 Neigh | 0.19084 | 0.19084 | 0.19084 | 0.0 | 0.04 Comm | 0.18398 | 0.18398 | 0.18398 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34156 | 0.34156 | 0.34156 | 0.0 | 0.07 Other | | 0.04536 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29203e+06 ave 2.29203e+06 max 2.29203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2292032 Ave neighs/atom = 573.008 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.625605825431, Press = -0.372837512829951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12998.367 -12998.367 -13163.029 -13163.029 318.55025 318.55025 67687.621 67687.621 490.65075 490.65075 23000 -13004.755 -13004.755 -13165.474 -13165.474 310.92277 310.92277 67798.71 67798.71 -1077.3878 -1077.3878 Loop time of 561.269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 155.908 hours/ns, 1.782 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 560.44 | 560.44 | 560.44 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22335 | 0.22335 | 0.22335 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54095 | 0.54095 | 0.54095 | 0.0 | 0.10 Other | | 0.06434 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29277e+06 ave 2.29277e+06 max 2.29277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2292774 Ave neighs/atom = 573.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.679906479781, Press = -0.328960578969758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13004.755 -13004.755 -13165.474 -13165.474 310.92277 310.92277 67798.71 67798.71 -1077.3878 -1077.3878 24000 -13001.134 -13001.134 -13163.407 -13163.407 313.92736 313.92736 67780.836 67780.836 -685.20174 -685.20174 Loop time of 461.059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.072 hours/ns, 2.169 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 460.53 | 460.53 | 460.53 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11412 | 0.11412 | 0.11412 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30751 | 0.30751 | 0.30751 | 0.0 | 0.07 Other | | 0.107 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.28873e+06 ave 2.28873e+06 max 2.28873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2288734 Ave neighs/atom = 572.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.726680396444, Press = 3.14215008364507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13001.134 -13001.134 -13163.407 -13163.407 313.92736 313.92736 67780.836 67780.836 -685.20174 -685.20174 25000 -13007.029 -13007.029 -13170.146 -13170.146 315.56064 315.56064 67593.273 67593.273 923.43121 923.43121 Loop time of 445.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.857 hours/ns, 2.243 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.21 | 445.21 | 445.21 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16424 | 0.16424 | 0.16424 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48373 | 0.48373 | 0.48373 | 0.0 | 0.11 Other | | 0.02437 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.28944e+06 ave 2.28944e+06 max 2.28944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2289436 Ave neighs/atom = 572.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.830210276086, Press = 2.08761991235169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13007.029 -13007.029 -13170.146 -13170.146 315.56064 315.56064 67593.273 67593.273 923.43121 923.43121 26000 -13001.22 -13001.22 -13164.032 -13164.032 314.97117 314.97117 67682.184 67682.184 448.47416 448.47416 Loop time of 451.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.468 hours/ns, 2.214 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 451.08 | 451.08 | 451.08 | 0.0 | 99.87 Neigh | 0.11513 | 0.11513 | 0.11513 | 0.0 | 0.03 Comm | 0.12628 | 0.12628 | 0.12628 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28235 | 0.28235 | 0.28235 | 0.0 | 0.06 Other | | 0.0846 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.28919e+06 ave 2.28919e+06 max 2.28919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2289186 Ave neighs/atom = 572.297 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.856191005135, Press = -0.369305492666521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13001.22 -13001.22 -13164.032 -13164.032 314.97117 314.97117 67682.184 67682.184 448.47416 448.47416 27000 -13007.264 -13007.264 -13168.665 -13168.665 312.24136 312.24136 67715.813 67715.813 -410.16977 -410.16977 Loop time of 539.532 on 1 procs for 1000 steps with 4000 atoms Performance: 0.160 ns/day, 149.870 hours/ns, 1.853 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538.9 | 538.9 | 538.9 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25638 | 0.25638 | 0.25638 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30621 | 0.30621 | 0.30621 | 0.0 | 0.06 Other | | 0.06501 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29269e+06 ave 2.29269e+06 max 2.29269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2292692 Ave neighs/atom = 573.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.807882055745, Press = -0.0860915330319515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13007.264 -13007.264 -13168.665 -13168.665 312.24136 312.24136 67715.813 67715.813 -410.16977 -410.16977 28000 -13002.565 -13002.565 -13162.525 -13162.525 309.45404 309.45404 67746.993 67746.993 -239.51865 -239.51865 Loop time of 502.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.543 hours/ns, 1.991 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.55 | 501.55 | 501.55 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28637 | 0.28637 | 0.28637 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40683 | 0.40683 | 0.40683 | 0.0 | 0.08 Other | | 0.1152 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29113e+06 ave 2.29113e+06 max 2.29113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2291128 Ave neighs/atom = 572.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.763741110592, Press = 0.793949775333944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13002.565 -13002.565 -13162.525 -13162.525 309.45404 309.45404 67746.993 67746.993 -239.51865 -239.51865 29000 -13011.368 -13011.368 -13167.429 -13167.429 301.91103 301.91103 67627.564 67627.564 606.64286 606.64286 Loop time of 450.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.043 hours/ns, 2.221 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.58 | 449.58 | 449.58 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25533 | 0.25533 | 0.25533 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23075 | 0.23075 | 0.23075 | 0.0 | 0.05 Other | | 0.08478 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29072e+06 ave 2.29072e+06 max 2.29072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2290716 Ave neighs/atom = 572.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.740068854921, Press = 2.50241829865947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13011.368 -13011.368 -13167.429 -13167.429 301.91103 301.91103 67627.564 67627.564 606.64286 606.64286 30000 -13000.592 -13000.592 -13167.861 -13167.861 323.5918 323.5918 67513.923 67513.923 2104.718 2104.718 Loop time of 310.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.278 ns/day, 86.367 hours/ns, 3.216 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 310.57 | 310.57 | 310.57 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084909 | 0.084909 | 0.084909 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2251 | 0.2251 | 0.2251 | 0.0 | 0.07 Other | | 0.04613 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29517e+06 ave 2.29517e+06 max 2.29517e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2295168 Ave neighs/atom = 573.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.710019126916, Press = -0.112649931638658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13000.592 -13000.592 -13167.861 -13167.861 323.5918 323.5918 67513.923 67513.923 2104.718 2104.718 31000 -13006.927 -13006.927 -13170.866 -13170.866 317.15138 317.15138 67710.294 67710.294 -463.19381 -463.19381 Loop time of 376.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.671 hours/ns, 2.654 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.27 | 376.27 | 376.27 | 0.0 | 99.85 Neigh | 0.11533 | 0.11533 | 0.11533 | 0.0 | 0.03 Comm | 0.1858 | 0.1858 | 0.1858 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20361 | 0.20361 | 0.20361 | 0.0 | 0.05 Other | | 0.04455 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.28707e+06 ave 2.28707e+06 max 2.28707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2287074 Ave neighs/atom = 571.769 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.742912456413, Press = -0.999804193750849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13006.927 -13006.927 -13170.866 -13170.866 317.15138 317.15138 67710.294 67710.294 -463.19381 -463.19381 32000 -13000.621 -13000.621 -13164.509 -13164.509 317.05217 317.05217 67714.531 67714.531 48.671379 48.671379 Loop time of 385.563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.101 hours/ns, 2.594 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.95 | 384.95 | 384.95 | 0.0 | 99.84 Neigh | 0.14682 | 0.14682 | 0.14682 | 0.0 | 0.04 Comm | 0.15837 | 0.15837 | 0.15837 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22517 | 0.22517 | 0.22517 | 0.0 | 0.06 Other | | 0.08461 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29158e+06 ave 2.29158e+06 max 2.29158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2291580 Ave neighs/atom = 572.895 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.814443301939, Press = 0.330944285668451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13000.621 -13000.621 -13164.509 -13164.509 317.05217 317.05217 67714.531 67714.531 48.671379 48.671379 33000 -13005.907 -13005.907 -13166.716 -13166.716 311.09546 311.09546 67709.243 67709.243 -128.76538 -128.76538 Loop time of 701.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.123 ns/day, 194.786 hours/ns, 1.426 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 700.53 | 700.53 | 700.53 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22711 | 0.22711 | 0.22711 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44514 | 0.44514 | 0.44514 | 0.0 | 0.06 Other | | 0.02533 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29158e+06 ave 2.29158e+06 max 2.29158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2291578 Ave neighs/atom = 572.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.880501281233, Press = 0.525923865253555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13005.907 -13005.907 -13166.716 -13166.716 311.09546 311.09546 67709.243 67709.243 -128.76538 -128.76538 34000 -13003.802 -13003.802 -13164.98 -13164.98 311.80966 311.80966 67707.902 67707.902 -6.88539 -6.88539 Loop time of 638.852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.459 hours/ns, 1.565 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 638.03 | 638.03 | 638.03 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29805 | 0.29805 | 0.29805 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45805 | 0.45805 | 0.45805 | 0.0 | 0.07 Other | | 0.06565 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29233e+06 ave 2.29233e+06 max 2.29233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2292330 Ave neighs/atom = 573.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899988138892, Press = 0.507830686145478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13003.802 -13003.802 -13164.98 -13164.98 311.80966 311.80966 67707.902 67707.902 -6.88539 -6.88539 35000 -13010.238 -13010.238 -13169.509 -13169.509 308.12113 308.12113 67652.508 67652.508 250.91949 250.91949 Loop time of 575.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.838 hours/ns, 1.738 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 574.59 | 574.59 | 574.59 | 0.0 | 99.86 Neigh | 0.08768 | 0.08768 | 0.08768 | 0.0 | 0.02 Comm | 0.18899 | 0.18899 | 0.18899 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46623 | 0.46623 | 0.46623 | 0.0 | 0.08 Other | | 0.08563 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.2916e+06 ave 2.2916e+06 max 2.2916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2291604 Ave neighs/atom = 572.901 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.880713838522, Press = 0.687960748813152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13010.238 -13010.238 -13169.509 -13169.509 308.12113 308.12113 67652.508 67652.508 250.91949 250.91949 36000 -13004.563 -13004.563 -13166.815 -13166.815 313.88591 313.88591 67631.36 67631.36 738.75843 738.75843 Loop time of 511.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.100 hours/ns, 1.955 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 510.96 | 510.96 | 510.96 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18795 | 0.18795 | 0.18795 | 0.0 | 0.04 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.34097 | 0.34097 | 0.34097 | 0.0 | 0.07 Other | | 0.06573 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29341e+06 ave 2.29341e+06 max 2.29341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2293414 Ave neighs/atom = 573.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.798249538283, Press = 0.532843439688055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13004.563 -13004.563 -13166.815 -13166.815 313.88591 313.88591 67631.36 67631.36 738.75843 738.75843 37000 -13009.076 -13009.076 -13167.425 -13167.425 306.33673 306.33673 67657.447 67657.447 388.23384 388.23384 Loop time of 459.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.544 hours/ns, 2.178 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 458.51 | 458.51 | 458.51 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22684 | 0.22684 | 0.22684 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3773 | 0.3773 | 0.3773 | 0.0 | 0.08 Other | | 0.04507 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29444e+06 ave 2.29444e+06 max 2.29444e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2294436 Ave neighs/atom = 573.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.807173117862, Press = -0.59953123927286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13009.076 -13009.076 -13167.425 -13167.425 306.33673 306.33673 67657.447 67657.447 388.23384 388.23384 38000 -13005.019 -13005.019 -13162.242 -13162.242 304.15935 304.15935 67817.227 67817.227 -1093.6116 -1093.6116 Loop time of 403.086 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 111.968 hours/ns, 2.481 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402.61 | 402.61 | 402.61 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18619 | 0.18619 | 0.18619 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2665 | 0.2665 | 0.2665 | 0.0 | 0.07 Other | | 0.02479 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29347e+06 ave 2.29347e+06 max 2.29347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2293468 Ave neighs/atom = 573.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.759691798602, Press = 0.261106261772794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13005.019 -13005.019 -13162.242 -13162.242 304.15935 304.15935 67817.227 67817.227 -1093.6116 -1093.6116 39000 -13006.222 -13006.222 -13167.056 -13167.056 311.14436 311.14436 67693.743 67693.743 6.0400645 6.0400645 Loop time of 362.944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 100.818 hours/ns, 2.755 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 362.45 | 362.45 | 362.45 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18567 | 0.18567 | 0.18567 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28442 | 0.28442 | 0.28442 | 0.0 | 0.08 Other | | 0.02483 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.28812e+06 ave 2.28812e+06 max 2.28812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2288124 Ave neighs/atom = 572.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.773092107182, Press = 1.28116239084951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13006.222 -13006.222 -13167.056 -13167.056 311.14436 311.14436 67693.743 67693.743 6.0400645 6.0400645 40000 -13008.867 -13008.867 -13169.793 -13169.793 311.32093 311.32093 67636.833 67636.833 448.53077 448.53077 Loop time of 542.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 150.649 hours/ns, 1.844 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 541.62 | 541.62 | 541.62 | 0.0 | 99.87 Neigh | 0.081617 | 0.081617 | 0.081617 | 0.0 | 0.02 Comm | 0.267 | 0.267 | 0.267 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32516 | 0.32516 | 0.32516 | 0.0 | 0.06 Other | | 0.04466 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29094e+06 ave 2.29094e+06 max 2.29094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2290942 Ave neighs/atom = 572.736 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.747157092862, Press = 0.337236008763712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13008.867 -13008.867 -13169.793 -13169.793 311.32093 311.32093 67636.833 67636.833 448.53077 448.53077 41000 -13000.597 -13000.597 -13165.048 -13165.048 318.14062 318.14062 67657.764 67657.764 643.83463 643.83463 Loop time of 437.574 on 1 procs for 1000 steps with 4000 atoms Performance: 0.197 ns/day, 121.548 hours/ns, 2.285 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 436.92 | 436.92 | 436.92 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16481 | 0.16481 | 0.16481 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45479 | 0.45479 | 0.45479 | 0.0 | 0.10 Other | | 0.03489 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29405e+06 ave 2.29405e+06 max 2.29405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2294052 Ave neighs/atom = 573.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.801755068964, Press = 0.0410538308035797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13000.597 -13000.597 -13165.048 -13165.048 318.14062 318.14062 67657.764 67657.764 643.83463 643.83463 42000 -13004.236 -13004.236 -13166.046 -13166.046 313.03299 313.03299 67699.561 67699.561 49.899726 49.899726 Loop time of 442.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 122.849 hours/ns, 2.261 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 441.62 | 441.62 | 441.62 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19841 | 0.19841 | 0.19841 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41089 | 0.41089 | 0.41089 | 0.0 | 0.09 Other | | 0.02431 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.2936e+06 ave 2.2936e+06 max 2.2936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2293596 Ave neighs/atom = 573.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.823862468853, Press = -0.31368625805411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13004.236 -13004.236 -13166.046 -13166.046 313.03299 313.03299 67699.561 67699.561 49.899726 49.899726 43000 -13003.333 -13003.333 -13165.346 -13165.346 313.42559 313.42559 67791.993 67791.993 -967.64703 -967.64703 Loop time of 531.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 147.503 hours/ns, 1.883 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 530.41 | 530.41 | 530.41 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24153 | 0.24153 | 0.24153 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29684 | 0.29684 | 0.29684 | 0.0 | 0.06 Other | | 0.06386 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29188e+06 ave 2.29188e+06 max 2.29188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2291878 Ave neighs/atom = 572.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.889995341431, Press = 0.0105096160416051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13003.333 -13003.333 -13165.346 -13165.346 313.42559 313.42559 67791.993 67791.993 -967.64703 -967.64703 44000 -13001.773 -13001.773 -13164.322 -13164.322 314.463 314.463 67741.61 67741.61 -292.29575 -292.29575 Loop time of 556.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.155 ns/day, 154.447 hours/ns, 1.799 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 555.39 | 555.39 | 555.39 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21241 | 0.21241 | 0.21241 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3081 | 0.3081 | 0.3081 | 0.0 | 0.06 Other | | 0.1042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.28885e+06 ave 2.28885e+06 max 2.28885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2288850 Ave neighs/atom = 572.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.887748944707, Press = 1.1165616914189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13001.773 -13001.773 -13164.322 -13164.322 314.463 314.463 67741.61 67741.61 -292.29575 -292.29575 45000 -13006.119 -13006.119 -13166.86 -13166.86 310.96414 310.96414 67560.236 67560.236 1564.3049 1564.3049 Loop time of 530.812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 147.448 hours/ns, 1.884 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 530.14 | 530.14 | 530.14 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14214 | 0.14214 | 0.14214 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45251 | 0.45251 | 0.45251 | 0.0 | 0.09 Other | | 0.07546 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29071e+06 ave 2.29071e+06 max 2.29071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2290710 Ave neighs/atom = 572.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.904270230404, Press = 0.654785109110048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13006.119 -13006.119 -13166.86 -13166.86 310.96414 310.96414 67560.236 67560.236 1564.3049 1564.3049 46000 -13000.629 -13000.629 -13166.226 -13166.226 320.35788 320.35788 67699.996 67699.996 80.470916 80.470916 Loop time of 470.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.734 hours/ns, 2.125 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 469.95 | 469.95 | 469.95 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14196 | 0.14196 | 0.14196 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47943 | 0.47943 | 0.47943 | 0.0 | 0.10 Other | | 0.06487 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29694e+06 ave 2.29694e+06 max 2.29694e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2296940 Ave neighs/atom = 574.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.953541998273, Press = -0.77288492903274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13000.629 -13000.629 -13166.226 -13166.226 320.35788 320.35788 67699.996 67699.996 80.470916 80.470916 47000 -13005.989 -13005.989 -13166.784 -13166.784 311.06874 311.06874 67752.07 67752.07 -636.6849 -636.6849 Loop time of 443.738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 123.260 hours/ns, 2.254 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.18 | 443.18 | 443.18 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21804 | 0.21804 | 0.21804 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29651 | 0.29651 | 0.29651 | 0.0 | 0.07 Other | | 0.04382 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.29201e+06 ave 2.29201e+06 max 2.29201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2292012 Ave neighs/atom = 573.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 67697.3286662639 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0