# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56622176617384*${_u_distance} variable latticeconst_converted equal 3.56622176617384*1 lattice bcc ${latticeconst_converted} lattice bcc 3.56622176617384 Lattice spacing in x,y,z = 3.56622 3.56622 3.56622 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.6622 35.6622 35.6622) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000221968 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45354.986194987 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45354.986194987/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45354.986194987/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45354.986194987/(1*1*${_u_distance}) variable V0_metal equal 45354.986194987/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45354.986194987*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45354.986194987 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -109196.46 -109196.46 -109272.21 -109272.21 293.15 293.15 45354.986 45354.986 1783.8885 1783.8885 1000 -111346.71 -111346.71 -111446.73 -111446.73 387.07835 387.07835 44962.226 44962.226 -1799.6996 -1799.6996 Loop time of 35.1518 on 1 procs for 1000 steps with 2000 atoms Performance: 2.458 ns/day, 9.764 hours/ns, 28.448 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.038 | 34.038 | 34.038 | 0.0 | 96.83 Neigh | 0.58286 | 0.58286 | 0.58286 | 0.0 | 1.66 Comm | 0.24343 | 0.24343 | 0.24343 | 0.0 | 0.69 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.2487 | 0.2487 | 0.2487 | 0.0 | 0.71 Other | | 0.03907 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18015 ave 18015 max 18015 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: 3.21397e+06 ave 3.21397e+06 max 3.21397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3213966 Ave neighs/atom = 1606.98 Neighbor list builds = 4 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -111346.71 -111346.71 -111446.73 -111446.73 387.07835 387.07835 44962.226 44962.226 -1799.6996 -1799.6996 2000 -111517.05 -111517.05 -111580.28 -111580.28 244.70296 244.70296 44933.319 44933.319 -2261.9549 -2261.9549 Loop time of 34.0731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.536 ns/day, 9.465 hours/ns, 29.349 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.472 | 33.472 | 33.472 | 0.0 | 98.24 Neigh | 0.20919 | 0.20919 | 0.20919 | 0.0 | 0.61 Comm | 0.20325 | 0.20325 | 0.20325 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.44 Other | | 0.03918 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17987 ave 17987 max 17987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21881e+06 ave 3.21881e+06 max 3.21881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3218808 Ave neighs/atom = 1609.4 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -111517.05 -111517.05 -111580.28 -111580.28 244.70296 244.70296 44933.319 44933.319 -2261.9549 -2261.9549 3000 -111490.75 -111490.75 -111568.51 -111568.51 300.91768 300.91768 44932.449 44932.449 -15.377028 -15.377028 Loop time of 35.0188 on 1 procs for 1000 steps with 2000 atoms Performance: 2.467 ns/day, 9.727 hours/ns, 28.556 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.678 | 34.678 | 34.678 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15189 | 0.15189 | 0.15189 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16917 | 0.16917 | 0.16917 | 0.0 | 0.48 Other | | 0.01925 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18011 ave 18011 max 18011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21775e+06 ave 3.21775e+06 max 3.21775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217746 Ave neighs/atom = 1608.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -111490.75 -111490.75 -111568.51 -111568.51 300.91768 300.91768 44932.449 44932.449 -15.377028 -15.377028 4000 -111513.92 -111513.92 -111584.15 -111584.15 271.76456 271.76456 44930.693 44930.693 -1663.4258 -1663.4258 Loop time of 39.3745 on 1 procs for 1000 steps with 2000 atoms Performance: 2.194 ns/day, 10.937 hours/ns, 25.397 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.804 | 38.804 | 38.804 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34947 | 0.34947 | 0.34947 | 0.0 | 0.89 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18171 | 0.18171 | 0.18171 | 0.0 | 0.46 Other | | 0.03923 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17988 ave 17988 max 17988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21667e+06 ave 3.21667e+06 max 3.21667e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3216672 Ave neighs/atom = 1608.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -111513.92 -111513.92 -111584.15 -111584.15 271.76456 271.76456 44930.693 44930.693 -1663.4258 -1663.4258 5000 -111496.89 -111496.89 -111576.8 -111576.8 309.27444 309.27444 44939.299 44939.299 -6920.6092 -6920.6092 Loop time of 39.9061 on 1 procs for 1000 steps with 2000 atoms Performance: 2.165 ns/day, 11.085 hours/ns, 25.059 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.518 | 39.518 | 39.518 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22251 | 0.22251 | 0.22251 | 0.0 | 0.56 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.37 Other | | 0.01898 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18024 ave 18024 max 18024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21725e+06 ave 3.21725e+06 max 3.21725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217246 Ave neighs/atom = 1608.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 310.650761377842, Press = -422.971831429169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -111496.89 -111496.89 -111576.8 -111576.8 309.27444 309.27444 44939.299 44939.299 -6920.6092 -6920.6092 6000 -111505.68 -111505.68 -111576.65 -111576.65 274.66719 274.66719 44941.088 44941.088 -7376.7884 -7376.7884 Loop time of 39.2932 on 1 procs for 1000 steps with 2000 atoms Performance: 2.199 ns/day, 10.915 hours/ns, 25.450 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.71 | 38.71 | 38.71 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31404 | 0.31404 | 0.31404 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21037 | 0.21037 | 0.21037 | 0.0 | 0.54 Other | | 0.0589 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17997 ave 17997 max 17997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21579e+06 ave 3.21579e+06 max 3.21579e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3215788 Ave neighs/atom = 1607.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.514795295563, Press = -33.0497029329198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -111505.68 -111505.68 -111576.65 -111576.65 274.66719 274.66719 44941.088 44941.088 -7376.7884 -7376.7884 7000 -111498.17 -111498.17 -111573.46 -111573.46 291.36431 291.36431 44945.292 44945.292 -10048.477 -10048.477 Loop time of 39.2886 on 1 procs for 1000 steps with 2000 atoms Performance: 2.199 ns/day, 10.914 hours/ns, 25.453 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.737 | 38.737 | 38.737 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24182 | 0.24182 | 0.24182 | 0.0 | 0.62 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27047 | 0.27047 | 0.27047 | 0.0 | 0.69 Other | | 0.03928 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17998 ave 17998 max 17998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21565e+06 ave 3.21565e+06 max 3.21565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3215654 Ave neighs/atom = 1607.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.12743923155, Press = -21.9216721868742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -111498.17 -111498.17 -111573.46 -111573.46 291.36431 291.36431 44945.292 44945.292 -10048.477 -10048.477 8000 -111500.74 -111500.74 -111576.55 -111576.55 293.3859 293.3859 44943.535 44943.535 -7539.384 -7539.384 Loop time of 39.0433 on 1 procs for 1000 steps with 2000 atoms Performance: 2.213 ns/day, 10.845 hours/ns, 25.613 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.595 | 38.595 | 38.595 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1994 | 0.1994 | 0.1994 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21034 | 0.21034 | 0.21034 | 0.0 | 0.54 Other | | 0.0388 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18009 ave 18009 max 18009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21783e+06 ave 3.21783e+06 max 3.21783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217826 Ave neighs/atom = 1608.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.829569005397, Press = -1.55167722837498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -111500.74 -111500.74 -111576.55 -111576.55 293.3859 293.3859 44943.535 44943.535 -7539.384 -7539.384 9000 -111503 -111503 -111583.55 -111583.55 311.70067 311.70067 44934.915 44934.915 -3474.1731 -3474.1731 Loop time of 39.6476 on 1 procs for 1000 steps with 2000 atoms Performance: 2.179 ns/day, 11.013 hours/ns, 25.222 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.045 | 39.045 | 39.045 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26173 | 0.26173 | 0.26173 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21173 | 0.21173 | 0.21173 | 0.0 | 0.53 Other | | 0.1293 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17987 ave 17987 max 17987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.2179e+06 ave 3.2179e+06 max 3.2179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217898 Ave neighs/atom = 1608.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.488670474177, Press = -5.18635281141756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -111503 -111503 -111583.55 -111583.55 311.70067 311.70067 44934.915 44934.915 -3474.1731 -3474.1731 10000 -111498.8 -111498.8 -111582.73 -111582.73 324.81814 324.81814 44936.388 44936.388 -5066.2584 -5066.2584 Loop time of 38.8766 on 1 procs for 1000 steps with 2000 atoms Performance: 2.222 ns/day, 10.799 hours/ns, 25.722 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.2 | 38.2 | 38.2 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29753 | 0.29753 | 0.29753 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35994 | 0.35994 | 0.35994 | 0.0 | 0.93 Other | | 0.01912 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17993 ave 17993 max 17993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21727e+06 ave 3.21727e+06 max 3.21727e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217270 Ave neighs/atom = 1608.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.059944795375, Press = -7.54387776513124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -111498.8 -111498.8 -111582.73 -111582.73 324.81814 324.81814 44936.388 44936.388 -5066.2584 -5066.2584 11000 -111507.41 -111507.41 -111578.16 -111578.16 273.81831 273.81831 44945.466 44945.466 -10624.311 -10624.311 Loop time of 41.1563 on 1 procs for 1000 steps with 2000 atoms Performance: 2.099 ns/day, 11.432 hours/ns, 24.298 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.594 | 40.594 | 40.594 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28194 | 0.28194 | 0.28194 | 0.0 | 0.69 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26108 | 0.26108 | 0.26108 | 0.0 | 0.63 Other | | 0.019 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17999 ave 17999 max 17999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21703e+06 ave 3.21703e+06 max 3.21703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217034 Ave neighs/atom = 1608.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.281493596129, Press = -6.00699711112471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -111507.41 -111507.41 -111578.16 -111578.16 273.81831 273.81831 44945.466 44945.466 -10624.311 -10624.311 12000 -111498.22 -111498.22 -111577.73 -111577.73 307.71134 307.71134 44939.885 44939.885 -7251.7743 -7251.7743 Loop time of 43.8924 on 1 procs for 1000 steps with 2000 atoms Performance: 1.968 ns/day, 12.192 hours/ns, 22.783 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.362 | 43.362 | 43.362 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20186 | 0.20186 | 0.20186 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26923 | 0.26923 | 0.26923 | 0.0 | 0.61 Other | | 0.05914 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17991 ave 17991 max 17991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21654e+06 ave 3.21654e+06 max 3.21654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3216542 Ave neighs/atom = 1608.27 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.261533646898, Press = -1.21721743450419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -111498.22 -111498.22 -111577.73 -111577.73 307.71134 307.71134 44939.885 44939.885 -7251.7743 -7251.7743 13000 -111505.54 -111505.54 -111577.16 -111577.16 277.19432 277.19432 44945.915 44945.915 -10038.307 -10038.307 Loop time of 42.0464 on 1 procs for 1000 steps with 2000 atoms Performance: 2.055 ns/day, 11.680 hours/ns, 23.783 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.478 | 41.478 | 41.478 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22083 | 0.22083 | 0.22083 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26874 | 0.26874 | 0.26874 | 0.0 | 0.64 Other | | 0.07914 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17998 ave 17998 max 17998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.216e+06 ave 3.216e+06 max 3.216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3216000 Ave neighs/atom = 1608 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.154659594456, Press = -3.3510604881191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -111505.54 -111505.54 -111577.16 -111577.16 277.19432 277.19432 44945.915 44945.915 -10038.307 -10038.307 14000 -111499.79 -111499.79 -111574.87 -111574.87 290.57563 290.57563 44941.051 44941.051 -6867.512 -6867.512 Loop time of 41.4389 on 1 procs for 1000 steps with 2000 atoms Performance: 2.085 ns/day, 11.511 hours/ns, 24.132 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.644 | 40.644 | 40.644 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41811 | 0.41811 | 0.41811 | 0.0 | 1.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27769 | 0.27769 | 0.27769 | 0.0 | 0.67 Other | | 0.099 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18003 ave 18003 max 18003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21598e+06 ave 3.21598e+06 max 3.21598e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3215984 Ave neighs/atom = 1607.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.277673054774, Press = -3.21290918522894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -111499.79 -111499.79 -111574.87 -111574.87 290.57563 290.57563 44941.051 44941.051 -6867.512 -6867.512 15000 -111502.02 -111502.02 -111574.24 -111574.24 279.50934 279.50934 44938.373 44938.373 -4399.8275 -4399.8275 Loop time of 41.1256 on 1 procs for 1000 steps with 2000 atoms Performance: 2.101 ns/day, 11.424 hours/ns, 24.316 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.599 | 40.599 | 40.599 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20031 | 0.20031 | 0.20031 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28772 | 0.28772 | 0.28772 | 0.0 | 0.70 Other | | 0.03886 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17994 ave 17994 max 17994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21702e+06 ave 3.21702e+06 max 3.21702e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217018 Ave neighs/atom = 1608.51 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.096575172889, Press = -1.33673064304881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -111502.02 -111502.02 -111574.24 -111574.24 279.50934 279.50934 44938.373 44938.373 -4399.8275 -4399.8275 16000 -111503.73 -111503.73 -111581.32 -111581.32 300.29225 300.29225 44929.274 44929.274 151.76044 151.76044 Loop time of 39.2642 on 1 procs for 1000 steps with 2000 atoms Performance: 2.200 ns/day, 10.907 hours/ns, 25.468 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.768 | 38.768 | 38.768 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24043 | 0.24043 | 0.24043 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16824 | 0.16824 | 0.16824 | 0.0 | 0.43 Other | | 0.08786 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17983 ave 17983 max 17983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21761e+06 ave 3.21761e+06 max 3.21761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217610 Ave neighs/atom = 1608.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.24587099545, Press = 1.30127855256412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -111503.73 -111503.73 -111581.32 -111581.32 300.29225 300.29225 44929.274 44929.274 151.76044 151.76044 17000 -111498.62 -111498.62 -111578.94 -111578.94 310.84575 310.84575 44919.976 44919.976 8250.1537 8250.1537 Loop time of 38.5947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.239 ns/day, 10.721 hours/ns, 25.910 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.026 | 38.026 | 38.026 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26131 | 0.26131 | 0.26131 | 0.0 | 0.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22865 | 0.22865 | 0.22865 | 0.0 | 0.59 Other | | 0.07906 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18009 ave 18009 max 18009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21776e+06 ave 3.21776e+06 max 3.21776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217756 Ave neighs/atom = 1608.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.148780582138, Press = 4.13908910436022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -111498.62 -111498.62 -111578.94 -111578.94 310.84575 310.84575 44919.976 44919.976 8250.1537 8250.1537 18000 -111506.08 -111506.08 -111573.93 -111573.93 262.58643 262.58643 44923.595 44923.595 5277.9232 5277.9232 Loop time of 37.2124 on 1 procs for 1000 steps with 2000 atoms Performance: 2.322 ns/day, 10.337 hours/ns, 26.873 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.635 | 36.635 | 36.635 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31634 | 0.31634 | 0.31634 | 0.0 | 0.85 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20238 | 0.20238 | 0.20238 | 0.0 | 0.54 Other | | 0.05907 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17999 ave 17999 max 17999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21811e+06 ave 3.21811e+06 max 3.21811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3218110 Ave neighs/atom = 1609.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.169217708864, Press = 3.3813974373127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -111506.08 -111506.08 -111573.93 -111573.93 262.58643 262.58643 44923.595 44923.595 5277.9232 5277.9232 19000 -111499.37 -111499.37 -111573.75 -111573.75 287.85889 287.85889 44929.291 44929.291 2515.7157 2515.7157 Loop time of 33.9629 on 1 procs for 1000 steps with 2000 atoms Performance: 2.544 ns/day, 9.434 hours/ns, 29.444 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.517 | 33.517 | 33.517 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21983 | 0.21983 | 0.21983 | 0.0 | 0.65 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20739 | 0.20739 | 0.20739 | 0.0 | 0.61 Other | | 0.0187 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18000 ave 18000 max 18000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21792e+06 ave 3.21792e+06 max 3.21792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217916 Ave neighs/atom = 1608.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.209799501969, Press = 1.82049956981324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -111499.37 -111499.37 -111573.75 -111573.75 287.85889 287.85889 44929.291 44929.291 2515.7157 2515.7157 20000 -111503.76 -111503.76 -111576.14 -111576.14 280.10456 280.10456 44935.324 44935.324 -3312.6128 -3312.6128 Loop time of 33.3953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.587 ns/day, 9.276 hours/ns, 29.944 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.868 | 32.868 | 32.868 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3007 | 0.3007 | 0.3007 | 0.0 | 0.90 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16799 | 0.16799 | 0.16799 | 0.0 | 0.50 Other | | 0.05896 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18001 ave 18001 max 18001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21733e+06 ave 3.21733e+06 max 3.21733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217330 Ave neighs/atom = 1608.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.136156583061, Press = -0.695630767067429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -111503.76 -111503.76 -111576.14 -111576.14 280.10456 280.10456 44935.324 44935.324 -3312.6128 -3312.6128 21000 -111502.1 -111502.1 -111580.37 -111580.37 302.9157 302.9157 44944.087 44944.087 -9458.763 -9458.763 Loop time of 35.6176 on 1 procs for 1000 steps with 2000 atoms Performance: 2.426 ns/day, 9.894 hours/ns, 28.076 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.122 | 35.122 | 35.122 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20971 | 0.20971 | 0.20971 | 0.0 | 0.59 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.18702 | 0.18702 | 0.18702 | 0.0 | 0.53 Other | | 0.09878 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18003 ave 18003 max 18003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21623e+06 ave 3.21623e+06 max 3.21623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3216226 Ave neighs/atom = 1608.11 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.219648005085, Press = -2.00386506486954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -111502.1 -111502.1 -111580.37 -111580.37 302.9157 302.9157 44944.087 44944.087 -9458.763 -9458.763 22000 -111500.09 -111500.09 -111576.45 -111576.45 295.49337 295.49337 44944.325 44944.325 -9297.6691 -9297.6691 Loop time of 40.1176 on 1 procs for 1000 steps with 2000 atoms Performance: 2.154 ns/day, 11.144 hours/ns, 24.927 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.662 | 39.662 | 39.662 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1802 | 0.1802 | 0.1802 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22716 | 0.22716 | 0.22716 | 0.0 | 0.57 Other | | 0.04851 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17989 ave 17989 max 17989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21636e+06 ave 3.21636e+06 max 3.21636e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3216356 Ave neighs/atom = 1608.18 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.145222570973, Press = -1.23357936725743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -111500.09 -111500.09 -111576.45 -111576.45 295.49337 295.49337 44944.325 44944.325 -9297.6691 -9297.6691 23000 -111504.59 -111504.59 -111581.47 -111581.47 297.5422 297.5422 44936.083 44936.083 -3151.9358 -3151.9358 Loop time of 42.335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.041 ns/day, 11.760 hours/ns, 23.621 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.84 | 41.84 | 41.84 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17893 | 0.17893 | 0.17893 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25692 | 0.25692 | 0.25692 | 0.0 | 0.61 Other | | 0.05877 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17984 ave 17984 max 17984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21665e+06 ave 3.21665e+06 max 3.21665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3216654 Ave neighs/atom = 1608.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.181231541157, Press = 0.338457529025619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -111504.59 -111504.59 -111581.47 -111581.47 297.5422 297.5422 44936.083 44936.083 -3151.9358 -3151.9358 24000 -111499.42 -111499.42 -111577.06 -111577.06 300.46666 300.46666 44935.484 44935.484 -2102.6694 -2102.6694 Loop time of 41.4557 on 1 procs for 1000 steps with 2000 atoms Performance: 2.084 ns/day, 11.515 hours/ns, 24.122 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.02 | 41.02 | 41.02 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19011 | 0.19011 | 0.19011 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18687 | 0.18687 | 0.18687 | 0.0 | 0.45 Other | | 0.05854 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18000 ave 18000 max 18000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21748e+06 ave 3.21748e+06 max 3.21748e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217482 Ave neighs/atom = 1608.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.179507435524, Press = -1.42101198668713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -111499.42 -111499.42 -111577.06 -111577.06 300.46666 300.46666 44935.484 44935.484 -2102.6694 -2102.6694 25000 -111503.41 -111503.41 -111580.14 -111580.14 296.97895 296.97895 44941.598 44941.598 -8211.5079 -8211.5079 Loop time of 39.5012 on 1 procs for 1000 steps with 2000 atoms Performance: 2.187 ns/day, 10.973 hours/ns, 25.316 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.956 | 38.956 | 38.956 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23931 | 0.23931 | 0.23931 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28725 | 0.28725 | 0.28725 | 0.0 | 0.73 Other | | 0.01876 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17995 ave 17995 max 17995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.2172e+06 ave 3.2172e+06 max 3.2172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217204 Ave neighs/atom = 1608.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.14268532749, Press = -2.21504022988049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -111503.41 -111503.41 -111580.14 -111580.14 296.97895 296.97895 44941.598 44941.598 -8211.5079 -8211.5079 26000 -111501.63 -111501.63 -111578.44 -111578.44 297.26736 297.26736 44928.814 44928.814 1597.2653 1597.2653 Loop time of 37.7452 on 1 procs for 1000 steps with 2000 atoms Performance: 2.289 ns/day, 10.485 hours/ns, 26.493 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.299 | 37.299 | 37.299 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21983 | 0.21983 | 0.21983 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20739 | 0.20739 | 0.20739 | 0.0 | 0.55 Other | | 0.01873 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17992 ave 17992 max 17992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21664e+06 ave 3.21664e+06 max 3.21664e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3216642 Ave neighs/atom = 1608.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.19132142871, Press = 0.474863278910655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -111501.63 -111501.63 -111578.44 -111578.44 297.26736 297.26736 44928.814 44928.814 1597.2653 1597.2653 27000 -111501.49 -111501.49 -111577.89 -111577.89 295.66879 295.66879 44932.012 44932.012 55.918329 55.918329 Loop time of 39.2633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.201 ns/day, 10.906 hours/ns, 25.469 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.826 | 38.826 | 38.826 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18959 | 0.18959 | 0.18959 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19885 | 0.19885 | 0.19885 | 0.0 | 0.51 Other | | 0.0485 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17993 ave 17993 max 17993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21725e+06 ave 3.21725e+06 max 3.21725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217254 Ave neighs/atom = 1608.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.138926667877, Press = 1.33924579845039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -111501.49 -111501.49 -111577.89 -111577.89 295.66879 295.66879 44932.012 44932.012 55.918329 55.918329 28000 -111503.82 -111503.82 -111579.97 -111579.97 294.69048 294.69048 44930.236 44930.236 -255.30437 -255.30437 Loop time of 35.3135 on 1 procs for 1000 steps with 2000 atoms Performance: 2.447 ns/day, 9.809 hours/ns, 28.318 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.827 | 34.827 | 34.827 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23806 | 0.23806 | 0.23806 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20935 | 0.20935 | 0.20935 | 0.0 | 0.59 Other | | 0.0388 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17999 ave 17999 max 17999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.2167e+06 ave 3.2167e+06 max 3.2167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3216698 Ave neighs/atom = 1608.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.183038534846, Press = 1.05632184907809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -111503.82 -111503.82 -111579.97 -111579.97 294.69048 294.69048 44930.236 44930.236 -255.30437 -255.30437 29000 -111500.13 -111500.13 -111574.3 -111574.3 287.01789 287.01789 44937.829 44937.829 -4427.8374 -4427.8374 Loop time of 34.868 on 1 procs for 1000 steps with 2000 atoms Performance: 2.478 ns/day, 9.686 hours/ns, 28.680 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.412 | 34.412 | 34.412 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20998 | 0.20998 | 0.20998 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18708 | 0.18708 | 0.18708 | 0.0 | 0.54 Other | | 0.05867 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18012 ave 18012 max 18012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21696e+06 ave 3.21696e+06 max 3.21696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3216958 Ave neighs/atom = 1608.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.158827812209, Press = 1.39871852129649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -111500.13 -111500.13 -111574.3 -111574.3 287.01789 287.01789 44937.829 44937.829 -4427.8374 -4427.8374 30000 -111503.7 -111503.7 -111581.58 -111581.58 301.42431 301.42431 44933.094 44933.094 -2070.4225 -2070.4225 Loop time of 35.5517 on 1 procs for 1000 steps with 2000 atoms Performance: 2.430 ns/day, 9.875 hours/ns, 28.128 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.136 | 35.136 | 35.136 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17023 | 0.17023 | 0.17023 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19638 | 0.19638 | 0.19638 | 0.0 | 0.55 Other | | 0.04858 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17999 ave 17999 max 17999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21687e+06 ave 3.21687e+06 max 3.21687e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3216870 Ave neighs/atom = 1608.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.161898281837, Press = 1.48267053882322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -111503.7 -111503.7 -111581.58 -111581.58 301.42431 301.42431 44933.094 44933.094 -2070.4225 -2070.4225 31000 -111500.95 -111500.95 -111577.15 -111577.15 294.87908 294.87908 44925.538 44925.538 3918.5815 3918.5815 Loop time of 33.8467 on 1 procs for 1000 steps with 2000 atoms Performance: 2.553 ns/day, 9.402 hours/ns, 29.545 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.482 | 33.482 | 33.482 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1791 | 0.1791 | 0.1791 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12719 | 0.12719 | 0.12719 | 0.0 | 0.38 Other | | 0.05867 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18001 ave 18001 max 18001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21744e+06 ave 3.21744e+06 max 3.21744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217442 Ave neighs/atom = 1608.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.173836622973, Press = 1.42418422653461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -111500.95 -111500.95 -111577.15 -111577.15 294.87908 294.87908 44925.538 44925.538 3918.5815 3918.5815 32000 -111501.63 -111501.63 -111574.5 -111574.5 282.00423 282.00423 44918.819 44918.819 9014.7821 9014.7821 Loop time of 32.2751 on 1 procs for 1000 steps with 2000 atoms Performance: 2.677 ns/day, 8.965 hours/ns, 30.984 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.891 | 31.891 | 31.891 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21883 | 0.21883 | 0.21883 | 0.0 | 0.68 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14687 | 0.14687 | 0.14687 | 0.0 | 0.46 Other | | 0.01853 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18009 ave 18009 max 18009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.218e+06 ave 3.218e+06 max 3.218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3218002 Ave neighs/atom = 1609 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.145908730677, Press = 1.12492090184201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -111501.63 -111501.63 -111574.5 -111574.5 282.00423 282.00423 44918.819 44918.819 9014.7821 9014.7821 33000 -111503.38 -111503.38 -111577.08 -111577.08 285.21762 285.21762 44926.864 44926.864 3138.7919 3138.7919 Loop time of 32.0597 on 1 procs for 1000 steps with 2000 atoms Performance: 2.695 ns/day, 8.905 hours/ns, 31.192 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.505 | 31.505 | 31.505 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29862 | 0.29862 | 0.29862 | 0.0 | 0.93 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21695 | 0.21695 | 0.21695 | 0.0 | 0.68 Other | | 0.03882 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17994 ave 17994 max 17994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21886e+06 ave 3.21886e+06 max 3.21886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3218856 Ave neighs/atom = 1609.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.178860157611, Press = 0.395595622420377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -111503.38 -111503.38 -111577.08 -111577.08 285.21762 285.21762 44926.864 44926.864 3138.7919 3138.7919 34000 -111499.81 -111499.81 -111575.89 -111575.89 294.43172 294.43172 44918.276 44918.276 9066.5603 9066.5603 Loop time of 32.1141 on 1 procs for 1000 steps with 2000 atoms Performance: 2.690 ns/day, 8.921 hours/ns, 31.139 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.871 | 31.871 | 31.871 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11792 | 0.11792 | 0.11792 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10688 | 0.10688 | 0.10688 | 0.0 | 0.33 Other | | 0.01848 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18001 ave 18001 max 18001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21796e+06 ave 3.21796e+06 max 3.21796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217960 Ave neighs/atom = 1608.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.153994087861, Press = 1.42224313370884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -111499.81 -111499.81 -111575.89 -111575.89 294.43172 294.43172 44918.276 44918.276 9066.5603 9066.5603 35000 -111504.2 -111504.2 -111579.19 -111579.19 290.20099 290.20099 44924.267 44924.267 4686.9202 4686.9202 Loop time of 31.5077 on 1 procs for 1000 steps with 2000 atoms Performance: 2.742 ns/day, 8.752 hours/ns, 31.738 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.162 | 31.162 | 31.162 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17974 | 0.17974 | 0.17974 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12785 | 0.12785 | 0.12785 | 0.0 | 0.41 Other | | 0.03859 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17989 ave 17989 max 17989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21841e+06 ave 3.21841e+06 max 3.21841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3218412 Ave neighs/atom = 1609.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.161136061247, Press = 0.989269240456303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -111504.2 -111504.2 -111579.19 -111579.19 290.20099 290.20099 44924.267 44924.267 4686.9202 4686.9202 36000 -111500.81 -111500.81 -111574.76 -111574.76 286.18533 286.18533 44928.767 44928.767 2930.4977 2930.4977 Loop time of 30.6759 on 1 procs for 1000 steps with 2000 atoms Performance: 2.817 ns/day, 8.521 hours/ns, 32.599 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.311 | 30.311 | 30.311 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21941 | 0.21941 | 0.21941 | 0.0 | 0.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12664 | 0.12664 | 0.12664 | 0.0 | 0.41 Other | | 0.0193 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18009 ave 18009 max 18009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21745e+06 ave 3.21745e+06 max 3.21745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217448 Ave neighs/atom = 1608.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.164483265548, Press = 0.249862696018257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -111500.81 -111500.81 -111574.76 -111574.76 286.18533 286.18533 44928.767 44928.767 2930.4977 2930.4977 37000 -111502.75 -111502.75 -111578.48 -111578.48 293.04804 293.04804 44930.354 44930.354 -937.81173 -937.81173 Loop time of 26.07 on 1 procs for 1000 steps with 2000 atoms Performance: 3.314 ns/day, 7.242 hours/ns, 38.358 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.706 | 25.706 | 25.706 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15882 | 0.15882 | 0.15882 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16253 | 0.16253 | 0.16253 | 0.0 | 0.62 Other | | 0.04224 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17995 ave 17995 max 17995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21739e+06 ave 3.21739e+06 max 3.21739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217388 Ave neighs/atom = 1608.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.086974782404, Press = -0.338212368758438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -111502.75 -111502.75 -111578.48 -111578.48 293.04804 293.04804 44930.354 44930.354 -937.81173 -937.81173 38000 -111500.61 -111500.61 -111579.27 -111579.27 304.42524 304.42524 44945.077 44945.077 -10383.857 -10383.857 Loop time of 26.3245 on 1 procs for 1000 steps with 2000 atoms Performance: 3.282 ns/day, 7.312 hours/ns, 37.987 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.979 | 25.979 | 25.979 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15903 | 0.15903 | 0.15903 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10784 | 0.10784 | 0.10784 | 0.0 | 0.41 Other | | 0.07854 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21721e+06 ave 3.21721e+06 max 3.21721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3217212 Ave neighs/atom = 1608.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.064943184348, Press = -1.42564191113304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -111500.61 -111500.61 -111579.27 -111579.27 304.42524 304.42524 44945.077 44945.077 -10383.857 -10383.857 39000 -111502.51 -111502.51 -111576.62 -111576.62 286.80572 286.80572 44948.068 44948.068 -11738.834 -11738.834 Loop time of 26.5043 on 1 procs for 1000 steps with 2000 atoms Performance: 3.260 ns/day, 7.362 hours/ns, 37.730 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.089 | 26.089 | 26.089 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17815 | 0.17815 | 0.17815 | 0.0 | 0.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19862 | 0.19862 | 0.19862 | 0.0 | 0.75 Other | | 0.03856 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18009 ave 18009 max 18009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21592e+06 ave 3.21592e+06 max 3.21592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3215920 Ave neighs/atom = 1607.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.030024521654, Press = -0.875782614994079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -111502.51 -111502.51 -111576.62 -111576.62 286.80572 286.80572 44948.068 44948.068 -11738.834 -11738.834 40000 -111502.34 -111502.34 -111575.84 -111575.84 284.45321 284.45321 44935.359 44935.359 -3450.7567 -3450.7567 Loop time of 23.8916 on 1 procs for 1000 steps with 2000 atoms Performance: 3.616 ns/day, 6.637 hours/ns, 41.856 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.566 | 23.566 | 23.566 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15814 | 0.15814 | 0.15814 | 0.0 | 0.66 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.62 Other | | 0.01866 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17986 ave 17986 max 17986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.21608e+06 ave 3.21608e+06 max 3.21608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3216076 Ave neighs/atom = 1608.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 44930.983510835 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0