# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1435002833604813*${_u_distance} variable latticeconst_converted equal 3.1435002833604813*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14350028336048 Lattice spacing in x,y,z = 3.1435 3.1435 3.1435 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.435 31.435 31.435) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000293016 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31062.7936380339 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31062.7936380339/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31062.7936380339/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31062.7936380339/(1*1*${_u_distance}) variable V0_metal equal 31062.7936380339/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31062.7936380339*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31062.7936380339 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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: 2000, page size: 100000 master list distance cutoff = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13306.511 -13306.511 -13387.426 -13387.426 313.15 313.15 31062.794 31062.794 2782.2982 2782.2982 1000 -13226.365 -13226.365 -13307.302 -13307.302 313.23526 313.23526 31200.613 31200.613 1425.5968 1425.5968 Loop time of 14.2477 on 1 procs for 1000 steps with 2000 atoms Performance: 6.064 ns/day, 3.958 hours/ns, 70.187 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.073 | 14.073 | 14.073 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060675 | 0.060675 | 0.060675 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.10026 | 0.10026 | 0.10026 | 0.0 | 0.70 Other | | 0.01387 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 564000 ave 564000 max 564000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564000 Ave neighs/atom = 282 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13226.365 -13226.365 -13307.302 -13307.302 313.23526 313.23526 31200.613 31200.613 1425.5968 1425.5968 2000 -13229.672 -13229.672 -13311.938 -13311.938 318.38037 318.38037 31250.533 31250.533 -2497.5395 -2497.5395 Loop time of 13.9532 on 1 procs for 1000 steps with 2000 atoms Performance: 6.192 ns/day, 3.876 hours/ns, 71.668 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.798 | 13.798 | 13.798 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060827 | 0.060827 | 0.060827 | 0.0 | 0.44 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.080565 | 0.080565 | 0.080565 | 0.0 | 0.58 Other | | 0.0136 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546726 ave 546726 max 546726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546726 Ave neighs/atom = 273.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13229.672 -13229.672 -13311.938 -13311.938 318.38037 318.38037 31250.533 31250.533 -2497.5395 -2497.5395 3000 -13254.52 -13254.52 -13335.472 -13335.472 313.29225 313.29225 31267.292 31267.292 -1481.8858 -1481.8858 Loop time of 16.7558 on 1 procs for 1000 steps with 2000 atoms Performance: 5.156 ns/day, 4.654 hours/ns, 59.681 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.553 | 16.553 | 16.553 | 0.0 | 98.79 Neigh | 0.049232 | 0.049232 | 0.049232 | 0.0 | 0.29 Comm | 0.061039 | 0.061039 | 0.061039 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.080015 | 0.080015 | 0.080015 | 0.0 | 0.48 Other | | 0.01283 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6824 ave 6824 max 6824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551268 ave 551268 max 551268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551268 Ave neighs/atom = 275.634 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13254.52 -13254.52 -13335.472 -13335.472 313.29225 313.29225 31267.292 31267.292 -1481.8858 -1481.8858 4000 -13258.522 -13258.522 -13336.76 -13336.76 302.79192 302.79192 31246.63 31246.63 -583.37844 -583.37844 Loop time of 15.6054 on 1 procs for 1000 steps with 2000 atoms Performance: 5.537 ns/day, 4.335 hours/ns, 64.080 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.392 | 15.392 | 15.392 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079739 | 0.079739 | 0.079739 | 0.0 | 0.51 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12035 | 0.12035 | 0.12035 | 0.0 | 0.77 Other | | 0.01293 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550732 ave 550732 max 550732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550732 Ave neighs/atom = 275.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13258.522 -13258.522 -13336.76 -13336.76 302.79192 302.79192 31246.63 31246.63 -583.37844 -583.37844 5000 -13257.737 -13257.737 -13340.003 -13340.003 318.37693 318.37693 31224.725 31224.725 2468.5753 2468.5753 Loop time of 14.8953 on 1 procs for 1000 steps with 2000 atoms Performance: 5.801 ns/day, 4.138 hours/ns, 67.135 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.675 | 14.675 | 14.675 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079883 | 0.079883 | 0.079883 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.81 Other | | 0.01898 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6870 ave 6870 max 6870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549292 ave 549292 max 549292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549292 Ave neighs/atom = 274.646 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 322.268876508273, Press = -179.581197848032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13257.737 -13257.737 -13340.003 -13340.003 318.37693 318.37693 31224.725 31224.725 2468.5753 2468.5753 6000 -13257.681 -13257.681 -13338.737 -13338.737 313.69337 313.69337 31218.832 31218.832 3177.9489 3177.9489 Loop time of 13.5051 on 1 procs for 1000 steps with 2000 atoms Performance: 6.398 ns/day, 3.751 hours/ns, 74.046 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.333 | 13.333 | 13.333 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040064 | 0.040064 | 0.040064 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11907 | 0.11907 | 0.11907 | 0.0 | 0.88 Other | | 0.0127 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551832 ave 551832 max 551832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551832 Ave neighs/atom = 275.916 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.307355385047, Press = -113.43521038634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13257.681 -13257.681 -13338.737 -13338.737 313.69337 313.69337 31218.832 31218.832 3177.9489 3177.9489 7000 -13260.81 -13260.81 -13339.855 -13339.855 305.91274 305.91274 31259.32 31259.32 -1465.7004 -1465.7004 Loop time of 12.5567 on 1 procs for 1000 steps with 2000 atoms Performance: 6.881 ns/day, 3.488 hours/ns, 79.639 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.366 | 12.366 | 12.366 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063721 | 0.063721 | 0.063721 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10427 | 0.10427 | 0.10427 | 0.0 | 0.83 Other | | 0.02271 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551760 ave 551760 max 551760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551760 Ave neighs/atom = 275.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.809937224244, Press = -40.8964174704449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13260.81 -13260.81 -13339.855 -13339.855 305.91274 305.91274 31259.32 31259.32 -1465.7004 -1465.7004 8000 -13255.712 -13255.712 -13335.596 -13335.596 309.15887 309.15887 31280.226 31280.226 -1958.1676 -1958.1676 Loop time of 14.7891 on 1 procs for 1000 steps with 2000 atoms Performance: 5.842 ns/day, 4.108 hours/ns, 67.618 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.593 | 14.593 | 14.593 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040039 | 0.040039 | 0.040039 | 0.0 | 0.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12322 | 0.12322 | 0.12322 | 0.0 | 0.83 Other | | 0.03291 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6853 ave 6853 max 6853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550072 ave 550072 max 550072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550072 Ave neighs/atom = 275.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.504677237317, Press = -13.8108071641224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13255.712 -13255.712 -13335.596 -13335.596 309.15887 309.15887 31280.226 31280.226 -1958.1676 -1958.1676 9000 -13255.615 -13255.615 -13337.169 -13337.169 315.62544 315.62544 31251.206 31251.206 324.07887 324.07887 Loop time of 14.8363 on 1 procs for 1000 steps with 2000 atoms Performance: 5.824 ns/day, 4.121 hours/ns, 67.402 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.68 | 14.68 | 14.68 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039705 | 0.039705 | 0.039705 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10375 | 0.10375 | 0.10375 | 0.0 | 0.70 Other | | 0.01271 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550968 ave 550968 max 550968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550968 Ave neighs/atom = 275.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.301424255655, Press = 1.63952270043962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13255.615 -13255.615 -13337.169 -13337.169 315.62544 315.62544 31251.206 31251.206 324.07887 324.07887 10000 -13260.02 -13260.02 -13340.018 -13340.018 309.59994 309.59994 31213.636 31213.636 3076.3156 3076.3156 Loop time of 14.3474 on 1 procs for 1000 steps with 2000 atoms Performance: 6.022 ns/day, 3.985 hours/ns, 69.699 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.162 | 14.162 | 14.162 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059461 | 0.059461 | 0.059461 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11324 | 0.11324 | 0.11324 | 0.0 | 0.79 Other | | 0.01269 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550496 ave 550496 max 550496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550496 Ave neighs/atom = 275.248 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.263189877086, Press = -6.61321866160664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13260.02 -13260.02 -13340.018 -13340.018 309.59994 309.59994 31213.636 31213.636 3076.3156 3076.3156 11000 -13255.645 -13255.645 -13336.835 -13336.835 314.21296 314.21296 31245.752 31245.752 1249.1988 1249.1988 Loop time of 14.2778 on 1 procs for 1000 steps with 2000 atoms Performance: 6.051 ns/day, 3.966 hours/ns, 70.039 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.042 | 14.042 | 14.042 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099682 | 0.099682 | 0.099682 | 0.0 | 0.70 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12322 | 0.12322 | 0.12322 | 0.0 | 0.86 Other | | 0.01277 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6843 ave 6843 max 6843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550976 ave 550976 max 550976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550976 Ave neighs/atom = 275.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.082424100612, Press = -14.4614791995031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13255.645 -13255.645 -13336.835 -13336.835 314.21296 314.21296 31245.752 31245.752 1249.1988 1249.1988 12000 -13260.336 -13260.336 -13339.512 -13339.512 306.4226 306.4226 31259.227 31259.227 -832.97892 -832.97892 Loop time of 13.4866 on 1 procs for 1000 steps with 2000 atoms Performance: 6.406 ns/day, 3.746 hours/ns, 74.148 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.311 | 13.311 | 13.311 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059253 | 0.059253 | 0.059253 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10309 | 0.10309 | 0.10309 | 0.0 | 0.76 Other | | 0.01277 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6798 ave 6798 max 6798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551390 ave 551390 max 551390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551390 Ave neighs/atom = 275.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.928542035442, Press = -9.54300191589293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13260.336 -13260.336 -13339.512 -13339.512 306.4226 306.4226 31259.227 31259.227 -832.97892 -832.97892 13000 -13258.401 -13258.401 -13339.416 -13339.416 313.53577 313.53577 31261.898 31261.898 -921.75018 -921.75018 Loop time of 12.8967 on 1 procs for 1000 steps with 2000 atoms Performance: 6.699 ns/day, 3.582 hours/ns, 77.539 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.761 | 12.761 | 12.761 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040121 | 0.040121 | 0.040121 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0833 | 0.0833 | 0.0833 | 0.0 | 0.65 Other | | 0.01274 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6832 ave 6832 max 6832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550670 ave 550670 max 550670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550670 Ave neighs/atom = 275.335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.135080738323, Press = -7.09315072412257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13258.401 -13258.401 -13339.416 -13339.416 313.53577 313.53577 31261.898 31261.898 -921.75018 -921.75018 14000 -13255.895 -13255.895 -13337.716 -13337.716 316.65576 316.65576 31282.385 31282.385 -2338.6674 -2338.6674 Loop time of 13.0319 on 1 procs for 1000 steps with 2000 atoms Performance: 6.630 ns/day, 3.620 hours/ns, 76.735 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.856 | 12.856 | 12.856 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059682 | 0.059682 | 0.059682 | 0.0 | 0.46 Output | 0.012803 | 0.012803 | 0.012803 | 0.0 | 0.10 Modify | 0.08401 | 0.08401 | 0.08401 | 0.0 | 0.64 Other | | 0.01919 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6812 ave 6812 max 6812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550798 ave 550798 max 550798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550798 Ave neighs/atom = 275.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.275691551423, Press = -6.01018828213315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13255.895 -13255.895 -13337.716 -13337.716 316.65576 316.65576 31282.385 31282.385 -2338.6674 -2338.6674 15000 -13257.406 -13257.406 -13339.434 -13339.434 317.45704 317.45704 31288.931 31288.931 -3271.4195 -3271.4195 Loop time of 13.2524 on 1 procs for 1000 steps with 2000 atoms Performance: 6.520 ns/day, 3.681 hours/ns, 75.458 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.068 | 13.068 | 13.068 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041749 | 0.041749 | 0.041749 | 0.0 | 0.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.12716 | 0.12716 | 0.12716 | 0.0 | 0.96 Other | | 0.01562 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6804 ave 6804 max 6804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551110 ave 551110 max 551110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551110 Ave neighs/atom = 275.555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.250886245629, Press = 0.685544088033007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13257.406 -13257.406 -13339.434 -13339.434 317.45704 317.45704 31288.931 31288.931 -3271.4195 -3271.4195 16000 -13256.693 -13256.693 -13335.637 -13335.637 305.52099 305.52099 31235.498 31235.498 1948.0102 1948.0102 Loop time of 10.7343 on 1 procs for 1000 steps with 2000 atoms Performance: 8.049 ns/day, 2.982 hours/ns, 93.159 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.593 | 10.593 | 10.593 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040975 | 0.040975 | 0.040975 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086874 | 0.086874 | 0.086874 | 0.0 | 0.81 Other | | 0.01337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6844 ave 6844 max 6844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550226 ave 550226 max 550226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550226 Ave neighs/atom = 275.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.30879767388, Press = 2.57027083618155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13256.693 -13256.693 -13335.637 -13335.637 305.52099 305.52099 31235.498 31235.498 1948.0102 1948.0102 17000 -13257.139 -13257.139 -13338.699 -13338.699 315.64426 315.64426 31240.179 31240.179 1283.9693 1283.9693 Loop time of 11.8394 on 1 procs for 1000 steps with 2000 atoms Performance: 7.298 ns/day, 3.289 hours/ns, 84.464 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.663 | 11.663 | 11.663 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060716 | 0.060716 | 0.060716 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10312 | 0.10312 | 0.10312 | 0.0 | 0.87 Other | | 0.01261 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6831 ave 6831 max 6831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551342 ave 551342 max 551342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551342 Ave neighs/atom = 275.671 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.311809212426, Press = -3.92792843375455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13257.139 -13257.139 -13338.699 -13338.699 315.64426 315.64426 31240.179 31240.179 1283.9693 1283.9693 18000 -13258.696 -13258.696 -13338.957 -13338.957 310.61883 310.61883 31249.096 31249.096 326.7211 326.7211 Loop time of 16.6276 on 1 procs for 1000 steps with 2000 atoms Performance: 5.196 ns/day, 4.619 hours/ns, 60.141 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.391 | 16.391 | 16.391 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060674 | 0.060674 | 0.060674 | 0.0 | 0.36 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14344 | 0.14344 | 0.14344 | 0.0 | 0.86 Other | | 0.03286 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6816 ave 6816 max 6816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551754 ave 551754 max 551754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551754 Ave neighs/atom = 275.877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.429619346944, Press = -3.82857804784858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13258.696 -13258.696 -13338.957 -13338.957 310.61883 310.61883 31249.096 31249.096 326.7211 326.7211 19000 -13257.286 -13257.286 -13337.22 -13337.22 309.35151 309.35151 31261.837 31261.837 -753.60742 -753.60742 Loop time of 17.574 on 1 procs for 1000 steps with 2000 atoms Performance: 4.916 ns/day, 4.882 hours/ns, 56.902 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.375 | 17.375 | 17.375 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040293 | 0.040293 | 0.040293 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12442 | 0.12442 | 0.12442 | 0.0 | 0.71 Other | | 0.03449 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6809 ave 6809 max 6809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550846 ave 550846 max 550846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550846 Ave neighs/atom = 275.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.261329053743, Press = -4.10965794112009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13257.286 -13257.286 -13337.22 -13337.22 309.35151 309.35151 31261.837 31261.837 -753.60742 -753.60742 20000 -13255.311 -13255.311 -13336.652 -13336.652 314.7979 314.7979 31275.385 31275.385 -1698.8962 -1698.8962 Loop time of 14.7308 on 1 procs for 1000 steps with 2000 atoms Performance: 5.865 ns/day, 4.092 hours/ns, 67.885 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.545 | 14.545 | 14.545 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03923 | 0.03923 | 0.03923 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13422 | 0.13422 | 0.13422 | 0.0 | 0.91 Other | | 0.01275 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550698 ave 550698 max 550698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550698 Ave neighs/atom = 275.349 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.135988988313, Press = -3.56038929747239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13255.311 -13255.311 -13336.652 -13336.652 314.7979 314.7979 31275.385 31275.385 -1698.8962 -1698.8962 21000 -13255.216 -13255.216 -13335.508 -13335.508 310.7416 310.7416 31267.424 31267.424 -768.48436 -768.48436 Loop time of 14.2339 on 1 procs for 1000 steps with 2000 atoms Performance: 6.070 ns/day, 3.954 hours/ns, 70.255 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.007 | 14.007 | 14.007 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059505 | 0.059505 | 0.059505 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11457 | 0.11457 | 0.11457 | 0.0 | 0.80 Other | | 0.05281 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6797 ave 6797 max 6797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550928 ave 550928 max 550928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550928 Ave neighs/atom = 275.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.107526348932, Press = 0.241922954949519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13255.216 -13255.216 -13335.508 -13335.508 310.7416 310.7416 31267.424 31267.424 -768.48436 -768.48436 22000 -13257.078 -13257.078 -13338.216 -13338.216 314.01466 314.01466 31227.664 31227.664 2415.2974 2415.2974 Loop time of 15.1534 on 1 procs for 1000 steps with 2000 atoms Performance: 5.702 ns/day, 4.209 hours/ns, 65.992 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.937 | 14.937 | 14.937 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059598 | 0.059598 | 0.059598 | 0.0 | 0.39 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.14377 | 0.14377 | 0.14377 | 0.0 | 0.95 Other | | 0.01297 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550610 ave 550610 max 550610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550610 Ave neighs/atom = 275.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.295231584084, Press = 1.24086413575044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13257.078 -13257.078 -13338.216 -13338.216 314.01466 314.01466 31227.664 31227.664 2415.2974 2415.2974 23000 -13254.65 -13254.65 -13336.802 -13336.802 317.93731 317.93731 31224.388 31224.388 2996.5253 2996.5253 Loop time of 14.5859 on 1 procs for 1000 steps with 2000 atoms Performance: 5.924 ns/day, 4.052 hours/ns, 68.559 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.333 | 14.333 | 14.333 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079428 | 0.079428 | 0.079428 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16081 | 0.16081 | 0.16081 | 0.0 | 1.10 Other | | 0.01265 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6824 ave 6824 max 6824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551626 ave 551626 max 551626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551626 Ave neighs/atom = 275.813 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.324347312913, Press = -3.4485191020018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13254.65 -13254.65 -13336.802 -13336.802 317.93731 317.93731 31224.388 31224.388 2996.5253 2996.5253 24000 -13259.647 -13259.647 -13337.555 -13337.555 301.51125 301.51125 31261.767 31261.767 -631.97848 -631.97848 Loop time of 13.5319 on 1 procs for 1000 steps with 2000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.899 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.336 | 13.336 | 13.336 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059969 | 0.059969 | 0.059969 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1031 | 0.1031 | 0.1031 | 0.0 | 0.76 Other | | 0.03277 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6824 ave 6824 max 6824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551558 ave 551558 max 551558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551558 Ave neighs/atom = 275.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.29838704463, Press = -4.51265959026688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13259.647 -13259.647 -13337.555 -13337.555 301.51125 301.51125 31261.767 31261.767 -631.97848 -631.97848 25000 -13257.464 -13257.464 -13337.383 -13337.383 309.29436 309.29436 31270.987 31270.987 -1765.5242 -1765.5242 Loop time of 14.8277 on 1 procs for 1000 steps with 2000 atoms Performance: 5.827 ns/day, 4.119 hours/ns, 67.441 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.612 | 14.612 | 14.612 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039277 | 0.039277 | 0.039277 | 0.0 | 0.26 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.16346 | 0.16346 | 0.16346 | 0.0 | 1.10 Other | | 0.01263 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815 ave 6815 max 6815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550834 ave 550834 max 550834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550834 Ave neighs/atom = 275.417 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23965929059, Press = -2.73766523813154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13257.464 -13257.464 -13337.383 -13337.383 309.29436 309.29436 31270.987 31270.987 -1765.5242 -1765.5242 26000 -13257.695 -13257.695 -13340.149 -13340.149 319.10591 319.10591 31263.324 31263.324 -903.03645 -903.03645 Loop time of 15.3156 on 1 procs for 1000 steps with 2000 atoms Performance: 5.641 ns/day, 4.254 hours/ns, 65.293 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.06 | 15.06 | 15.06 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13939 | 0.13939 | 0.13939 | 0.0 | 0.91 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083011 | 0.083011 | 0.083011 | 0.0 | 0.54 Other | | 0.03276 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6832 ave 6832 max 6832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550738 ave 550738 max 550738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550738 Ave neighs/atom = 275.369 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.081245374509, Press = -1.22001444041976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13257.695 -13257.695 -13340.149 -13340.149 319.10591 319.10591 31263.324 31263.324 -903.03645 -903.03645 27000 -13257.833 -13257.833 -13338.251 -13338.251 311.22858 311.22858 31240.993 31240.993 1261.716 1261.716 Loop time of 16.8578 on 1 procs for 1000 steps with 2000 atoms Performance: 5.125 ns/day, 4.683 hours/ns, 59.320 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.623 | 16.623 | 16.623 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039189 | 0.039189 | 0.039189 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18332 | 0.18332 | 0.18332 | 0.0 | 1.09 Other | | 0.01254 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550990 ave 550990 max 550990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550990 Ave neighs/atom = 275.495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.09276536564, Press = -0.444466334520282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13257.833 -13257.833 -13338.251 -13338.251 311.22858 311.22858 31240.993 31240.993 1261.716 1261.716 28000 -13258.29 -13258.29 -13337.585 -13337.585 306.87745 306.87745 31239.6 31239.6 1212.721 1212.721 Loop time of 13.3636 on 1 procs for 1000 steps with 2000 atoms Performance: 6.465 ns/day, 3.712 hours/ns, 74.830 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.208 | 13.208 | 13.208 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040163 | 0.040163 | 0.040163 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10317 | 0.10317 | 0.10317 | 0.0 | 0.77 Other | | 0.01267 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6804 ave 6804 max 6804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551206 ave 551206 max 551206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551206 Ave neighs/atom = 275.603 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.04330387183, Press = -2.52760610217998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13258.29 -13258.29 -13337.585 -13337.585 306.87745 306.87745 31239.6 31239.6 1212.721 1212.721 29000 -13253.744 -13253.744 -13336.298 -13336.298 319.49106 319.49106 31268.458 31268.458 -793.71343 -793.71343 Loop time of 16.5747 on 1 procs for 1000 steps with 2000 atoms Performance: 5.213 ns/day, 4.604 hours/ns, 60.333 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.32 | 16.32 | 16.32 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087815 | 0.087815 | 0.087815 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15392 | 0.15392 | 0.15392 | 0.0 | 0.93 Other | | 0.0128 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6835 ave 6835 max 6835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551104 ave 551104 max 551104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551104 Ave neighs/atom = 275.552 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.099477566862, Press = -3.31284261903207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13253.744 -13253.744 -13336.298 -13336.298 319.49106 319.49106 31268.458 31268.458 -793.71343 -793.71343 30000 -13258.578 -13258.578 -13338.689 -13338.689 310.0391 310.0391 31286.327 31286.327 -2936.3521 -2936.3521 Loop time of 16.5156 on 1 procs for 1000 steps with 2000 atoms Performance: 5.231 ns/day, 4.588 hours/ns, 60.549 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.3 | 16.3 | 16.3 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059847 | 0.059847 | 0.059847 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1435 | 0.1435 | 0.1435 | 0.0 | 0.87 Other | | 0.01267 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551102 ave 551102 max 551102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551102 Ave neighs/atom = 275.551 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.154785299525, Press = -2.41985789513468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13258.578 -13258.578 -13338.689 -13338.689 310.0391 310.0391 31286.327 31286.327 -2936.3521 -2936.3521 31000 -13256.26 -13256.26 -13336.99 -13336.99 312.43521 312.43521 31271.608 31271.608 -1582.7211 -1582.7211 Loop time of 15.6269 on 1 procs for 1000 steps with 2000 atoms Performance: 5.529 ns/day, 4.341 hours/ns, 63.992 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.369 | 15.369 | 15.369 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09984 | 0.09984 | 0.09984 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12548 | 0.12548 | 0.12548 | 0.0 | 0.80 Other | | 0.03266 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550732 ave 550732 max 550732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550732 Ave neighs/atom = 275.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.273203471847, Press = -0.414009233816744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13256.26 -13256.26 -13336.99 -13336.99 312.43521 312.43521 31271.608 31271.608 -1582.7211 -1582.7211 32000 -13254.77 -13254.77 -13337.135 -13337.135 318.7646 318.7646 31244.747 31244.747 1085.735 1085.735 Loop time of 15.2154 on 1 procs for 1000 steps with 2000 atoms Performance: 5.678 ns/day, 4.226 hours/ns, 65.723 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.97 | 14.97 | 14.97 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039425 | 0.039425 | 0.039425 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17251 | 0.17251 | 0.17251 | 0.0 | 1.13 Other | | 0.03358 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550870 ave 550870 max 550870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550870 Ave neighs/atom = 275.435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 31253.7053933943 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0