# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.882650256156921*${_u_distance} variable latticeconst_converted equal 2.882650256156921*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88265025615692 Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.8265 28.8265 28.8265) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000287056 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23953.8795587494 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*1*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23953.8795587494*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23953.8795587494 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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 -7673.8722 -7673.8722 -7759.9552 -7759.9552 333.15 333.15 23953.88 23953.88 3838.4703 3838.4703 1000 -7586.2093 -7586.2093 -7674.1719 -7674.1719 340.42451 340.42451 24217.458 24217.458 -1631.8696 -1631.8696 Loop time of 15.3455 on 1 procs for 1000 steps with 2000 atoms Performance: 5.630 ns/day, 4.263 hours/ns, 65.166 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.096 | 15.096 | 15.096 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096205 | 0.096205 | 0.096205 | 0.0 | 0.63 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12031 | 0.12031 | 0.12031 | 0.0 | 0.78 Other | | 0.03296 | | | 0.21 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: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7586.2093 -7586.2093 -7674.1719 -7674.1719 340.42451 340.42451 24217.458 24217.458 -1631.8696 -1631.8696 2000 -7584.2969 -7584.2969 -7670.5981 -7670.5981 333.99438 333.99438 24222.224 24222.224 -1376.4532 -1376.4532 Loop time of 13.3254 on 1 procs for 1000 steps with 2000 atoms Performance: 6.484 ns/day, 3.701 hours/ns, 75.045 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.08 | 13.08 | 13.08 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056209 | 0.056209 | 0.056209 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17626 | 0.17626 | 0.17626 | 0.0 | 1.32 Other | | 0.01245 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022 ave 6022 max 6022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463968 ave 463968 max 463968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463968 Ave neighs/atom = 231.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7584.2969 -7584.2969 -7670.5981 -7670.5981 333.99438 333.99438 24222.224 24222.224 -1376.4532 -1376.4532 3000 -7588.8292 -7588.8292 -7673.1972 -7673.1972 326.51291 326.51291 24171.113 24171.113 1629.5733 1629.5733 Loop time of 12.5746 on 1 procs for 1000 steps with 2000 atoms Performance: 6.871 ns/day, 3.493 hours/ns, 79.525 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.344 | 12.344 | 12.344 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057809 | 0.057809 | 0.057809 | 0.0 | 0.46 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.13988 | 0.13988 | 0.13988 | 0.0 | 1.11 Other | | 0.03236 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6034 ave 6034 max 6034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462912 ave 462912 max 462912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462912 Ave neighs/atom = 231.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7588.8292 -7588.8292 -7673.1972 -7673.1972 326.51291 326.51291 24171.113 24171.113 1629.5733 1629.5733 4000 -7583.0547 -7583.0547 -7669.36 -7669.36 334.01036 334.01036 24212.414 24212.414 -273.45924 -273.45924 Loop time of 12.8069 on 1 procs for 1000 steps with 2000 atoms Performance: 6.746 ns/day, 3.557 hours/ns, 78.083 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.558 | 12.558 | 12.558 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075995 | 0.075995 | 0.075995 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16016 | 0.16016 | 0.16016 | 0.0 | 1.25 Other | | 0.01227 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466100 ave 466100 max 466100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466100 Ave neighs/atom = 233.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7583.0547 -7583.0547 -7669.36 -7669.36 334.01036 334.01036 24212.414 24212.414 -273.45924 -273.45924 5000 -7588.7836 -7588.7836 -7674.0127 -7674.0127 329.84531 329.84531 24230.248 24230.248 -2280.625 -2280.625 Loop time of 13.1904 on 1 procs for 1000 steps with 2000 atoms Performance: 6.550 ns/day, 3.664 hours/ns, 75.812 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.952 | 12.952 | 12.952 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065282 | 0.065282 | 0.065282 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16033 | 0.16033 | 0.16033 | 0.0 | 1.22 Other | | 0.01232 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6062 ave 6062 max 6062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462276 ave 462276 max 462276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462276 Ave neighs/atom = 231.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 330.744159472441, Press = 1339.02158624194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7588.7836 -7588.7836 -7674.0127 -7674.0127 329.84531 329.84531 24230.248 24230.248 -2280.625 -2280.625 6000 -7585.4403 -7585.4403 -7672.7651 -7672.7651 337.956 337.956 24147.433 24147.433 3521.0342 3521.0342 Loop time of 13.1161 on 1 procs for 1000 steps with 2000 atoms Performance: 6.587 ns/day, 3.643 hours/ns, 76.242 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.874 | 12.874 | 12.874 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075512 | 0.075512 | 0.075512 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14415 | 0.14415 | 0.14415 | 0.0 | 1.10 Other | | 0.02225 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462030 ave 462030 max 462030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462030 Ave neighs/atom = 231.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.788919762249, Press = 90.5411929238243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7585.4403 -7585.4403 -7672.7651 -7672.7651 337.956 337.956 24147.433 24147.433 3521.0342 3521.0342 7000 -7585.133 -7585.133 -7672.0683 -7672.0683 336.44879 336.44879 24205.866 24205.866 -427.08154 -427.08154 Loop time of 14.0013 on 1 procs for 1000 steps with 2000 atoms Performance: 6.171 ns/day, 3.889 hours/ns, 71.422 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.726 | 13.726 | 13.726 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088303 | 0.088303 | 0.088303 | 0.0 | 0.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17422 | 0.17422 | 0.17422 | 0.0 | 1.24 Other | | 0.01245 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6084 ave 6084 max 6084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466914 ave 466914 max 466914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466914 Ave neighs/atom = 233.457 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.849166348411, Press = 4.79396393939061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7585.133 -7585.133 -7672.0683 -7672.0683 336.44879 336.44879 24205.866 24205.866 -427.08154 -427.08154 8000 -7590.7112 -7590.7112 -7674.6019 -7674.6019 324.66571 324.66571 24217.858 24217.858 -1824.5785 -1824.5785 Loop time of 13.293 on 1 procs for 1000 steps with 2000 atoms Performance: 6.500 ns/day, 3.693 hours/ns, 75.228 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.042 | 13.042 | 13.042 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075594 | 0.075594 | 0.075594 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16336 | 0.16336 | 0.16336 | 0.0 | 1.23 Other | | 0.01208 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6059 ave 6059 max 6059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463818 ave 463818 max 463818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463818 Ave neighs/atom = 231.909 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.775679191312, Press = 39.1701737533044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7590.7112 -7590.7112 -7674.6019 -7674.6019 324.66571 324.66571 24217.858 24217.858 -1824.5785 -1824.5785 9000 -7585.2257 -7585.2257 -7670.6848 -7670.6848 330.73585 330.73585 24186.085 24186.085 1120.2582 1120.2582 Loop time of 11.7841 on 1 procs for 1000 steps with 2000 atoms Performance: 7.332 ns/day, 3.273 hours/ns, 84.860 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.593 | 11.593 | 11.593 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075435 | 0.075435 | 0.075435 | 0.0 | 0.64 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.10312 | 0.10312 | 0.10312 | 0.0 | 0.88 Other | | 0.01234 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6073 ave 6073 max 6073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464404 ave 464404 max 464404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464404 Ave neighs/atom = 232.202 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.567473343149, Press = 23.5436550796082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7585.2257 -7585.2257 -7670.6848 -7670.6848 330.73585 330.73585 24186.085 24186.085 1120.2582 1120.2582 10000 -7589.6358 -7589.6358 -7674.4842 -7674.4842 328.37231 328.37231 24190.152 24190.152 232.8071 232.8071 Loop time of 12.7647 on 1 procs for 1000 steps with 2000 atoms Performance: 6.769 ns/day, 3.546 hours/ns, 78.341 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.574 | 12.574 | 12.574 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055304 | 0.055304 | 0.055304 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12258 | 0.12258 | 0.12258 | 0.0 | 0.96 Other | | 0.01226 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464788 ave 464788 max 464788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464788 Ave neighs/atom = 232.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.417016500549, Press = 13.0099587702524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7589.6358 -7589.6358 -7674.4842 -7674.4842 328.37231 328.37231 24190.152 24190.152 232.8071 232.8071 11000 -7584.1006 -7584.1006 -7671.5995 -7671.5995 338.62954 338.62954 24206.229 24206.229 -275.8268 -275.8268 Loop time of 11.7798 on 1 procs for 1000 steps with 2000 atoms Performance: 7.335 ns/day, 3.272 hours/ns, 84.891 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.648 | 11.648 | 11.648 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035845 | 0.035845 | 0.035845 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083307 | 0.083307 | 0.083307 | 0.0 | 0.71 Other | | 0.01254 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061 ave 6061 max 6061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465126 ave 465126 max 465126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465126 Ave neighs/atom = 232.563 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.515190789467, Press = 11.8767191836711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7584.1006 -7584.1006 -7671.5995 -7671.5995 338.62954 338.62954 24206.229 24206.229 -275.8268 -275.8268 12000 -7586.4503 -7586.4503 -7672.0982 -7672.0982 331.46632 331.46632 24199.204 24199.204 18.019143 18.019143 Loop time of 12.5507 on 1 procs for 1000 steps with 2000 atoms Performance: 6.884 ns/day, 3.486 hours/ns, 79.677 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.379 | 12.379 | 12.379 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035887 | 0.035887 | 0.035887 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10351 | 0.10351 | 0.10351 | 0.0 | 0.82 Other | | 0.03234 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463910 ave 463910 max 463910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463910 Ave neighs/atom = 231.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.056029913714, Press = 12.5267385426939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7586.4503 -7586.4503 -7672.0982 -7672.0982 331.46632 331.46632 24199.204 24199.204 18.019143 18.019143 13000 -7585.2492 -7585.2492 -7672.4103 -7672.4103 337.32256 337.32256 24191.173 24191.173 599.54451 599.54451 Loop time of 14.2499 on 1 procs for 1000 steps with 2000 atoms Performance: 6.063 ns/day, 3.958 hours/ns, 70.176 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.058 | 14.058 | 14.058 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035915 | 0.035915 | 0.035915 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14349 | 0.14349 | 0.14349 | 0.0 | 1.01 Other | | 0.01241 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464140 ave 464140 max 464140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464140 Ave neighs/atom = 232.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.012145153994, Press = 6.536236104616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7585.2492 -7585.2492 -7672.4103 -7672.4103 337.32256 337.32256 24191.173 24191.173 599.54451 599.54451 14000 -7588.5189 -7588.5189 -7672.371 -7672.371 324.51595 324.51595 24219.38 24219.38 -1479.4328 -1479.4328 Loop time of 12.5184 on 1 procs for 1000 steps with 2000 atoms Performance: 6.902 ns/day, 3.477 hours/ns, 79.883 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.341 | 12.341 | 12.341 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055616 | 0.055616 | 0.055616 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.089272 | 0.089272 | 0.089272 | 0.0 | 0.71 Other | | 0.03229 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464818 ave 464818 max 464818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464818 Ave neighs/atom = 232.409 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.203533575837, Press = 6.70265315973129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7588.5189 -7588.5189 -7672.371 -7672.371 324.51595 324.51595 24219.38 24219.38 -1479.4328 -1479.4328 15000 -7583.6516 -7583.6516 -7671.6402 -7671.6402 340.52467 340.52467 24190.736 24190.736 785.99754 785.99754 Loop time of 13.3551 on 1 procs for 1000 steps with 2000 atoms Performance: 6.469 ns/day, 3.710 hours/ns, 74.878 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.113 | 13.113 | 13.113 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055474 | 0.055474 | 0.055474 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17395 | 0.17395 | 0.17395 | 0.0 | 1.30 Other | | 0.01228 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463296 ave 463296 max 463296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463296 Ave neighs/atom = 231.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.211876605538, Press = 12.4741172793812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7583.6516 -7583.6516 -7671.6402 -7671.6402 340.52467 340.52467 24190.736 24190.736 785.99754 785.99754 16000 -7588.109 -7588.109 -7672.5554 -7672.5554 326.81629 326.81629 24169.035 24169.035 2091.0437 2091.0437 Loop time of 15.5728 on 1 procs for 1000 steps with 2000 atoms Performance: 5.548 ns/day, 4.326 hours/ns, 64.214 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.335 | 15.335 | 15.335 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055716 | 0.055716 | 0.055716 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16957 | 0.16957 | 0.16957 | 0.0 | 1.09 Other | | 0.01238 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464196 ave 464196 max 464196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464196 Ave neighs/atom = 232.098 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.445095576562, Press = -0.135917051179645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7588.109 -7588.109 -7672.5554 -7672.5554 326.81629 326.81629 24169.035 24169.035 2091.0437 2091.0437 17000 -7583.2516 -7583.2516 -7669.6518 -7669.6518 334.3776 334.3776 24252.6 24252.6 -3044.6617 -3044.6617 Loop time of 13.421 on 1 procs for 1000 steps with 2000 atoms Performance: 6.438 ns/day, 3.728 hours/ns, 74.510 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.228 | 13.228 | 13.228 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056064 | 0.056064 | 0.056064 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12456 | 0.12456 | 0.12456 | 0.0 | 0.93 Other | | 0.01246 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464958 ave 464958 max 464958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464958 Ave neighs/atom = 232.479 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.697954130841, Press = 3.31012410113728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7583.2516 -7583.2516 -7669.6518 -7669.6518 334.3776 334.3776 24252.6 24252.6 -3044.6617 -3044.6617 18000 -7585.55 -7585.55 -7673.0529 -7673.0529 338.64532 338.64532 24186.521 24186.521 703.16736 703.16736 Loop time of 12.4956 on 1 procs for 1000 steps with 2000 atoms Performance: 6.914 ns/day, 3.471 hours/ns, 80.028 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.304 | 12.304 | 12.304 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055756 | 0.055756 | 0.055756 | 0.0 | 0.45 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12371 | 0.12371 | 0.12371 | 0.0 | 0.99 Other | | 0.01222 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970 ave 5970 max 5970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 460564 ave 460564 max 460564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460564 Ave neighs/atom = 230.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.754222541025, Press = 12.2897034196934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7585.55 -7585.55 -7673.0529 -7673.0529 338.64532 338.64532 24186.521 24186.521 703.16736 703.16736 19000 -7590.2208 -7590.2208 -7674.2543 -7674.2543 325.21834 325.21834 24171.225 24171.225 1418.5549 1418.5549 Loop time of 11.3547 on 1 procs for 1000 steps with 2000 atoms Performance: 7.609 ns/day, 3.154 hours/ns, 88.069 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.182 | 11.182 | 11.182 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035881 | 0.035881 | 0.035881 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12481 | 0.12481 | 0.12481 | 0.0 | 1.10 Other | | 0.01244 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465506 ave 465506 max 465506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465506 Ave neighs/atom = 232.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.672566830122, Press = 0.400248037157098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7590.2208 -7590.2208 -7674.2543 -7674.2543 325.21834 325.21834 24171.225 24171.225 1418.5549 1418.5549 20000 -7584.1892 -7584.1892 -7670.6603 -7670.6603 334.65184 334.65184 24232.231 24232.231 -1904.6825 -1904.6825 Loop time of 12.1337 on 1 procs for 1000 steps with 2000 atoms Performance: 7.121 ns/day, 3.370 hours/ns, 82.415 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.87 | 11.87 | 11.87 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076005 | 0.076005 | 0.076005 | 0.0 | 0.63 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13517 | 0.13517 | 0.13517 | 0.0 | 1.11 Other | | 0.05241 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465838 ave 465838 max 465838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465838 Ave neighs/atom = 232.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.525802249765, Press = 3.34452846759479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7584.1892 -7584.1892 -7670.6603 -7670.6603 334.65184 334.65184 24232.231 24232.231 -1904.6825 -1904.6825 21000 -7587.0919 -7587.0919 -7673.4752 -7673.4752 334.3122 334.3122 24190.018 24190.018 455.03978 455.03978 Loop time of 11.5976 on 1 procs for 1000 steps with 2000 atoms Performance: 7.450 ns/day, 3.222 hours/ns, 86.225 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.345 | 11.345 | 11.345 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074893 | 0.074893 | 0.074893 | 0.0 | 0.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16549 | 0.16549 | 0.16549 | 0.0 | 1.43 Other | | 0.01222 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5993 ave 5993 max 5993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462278 ave 462278 max 462278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462278 Ave neighs/atom = 231.139 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.704754345754, Press = 6.46159166031762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7587.0919 -7587.0919 -7673.4752 -7673.4752 334.3122 334.3122 24190.018 24190.018 455.03978 455.03978 22000 -7584.4194 -7584.4194 -7670.5552 -7670.5552 333.35473 333.35473 24196.064 24196.064 607.26761 607.26761 Loop time of 11.644 on 1 procs for 1000 steps with 2000 atoms Performance: 7.420 ns/day, 3.234 hours/ns, 85.881 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.442 | 11.442 | 11.442 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055607 | 0.055607 | 0.055607 | 0.0 | 0.48 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.11378 | 0.11378 | 0.11378 | 0.0 | 0.98 Other | | 0.03249 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464950 ave 464950 max 464950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464950 Ave neighs/atom = 232.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.809065378128, Press = 3.74091952431787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7584.4194 -7584.4194 -7670.5552 -7670.5552 333.35473 333.35473 24196.064 24196.064 607.26761 607.26761 23000 -7586.7652 -7586.7652 -7672.5944 -7672.5944 332.16772 332.16772 24216.235 24216.235 -1317.7247 -1317.7247 Loop time of 14.5724 on 1 procs for 1000 steps with 2000 atoms Performance: 5.929 ns/day, 4.048 hours/ns, 68.623 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.323 | 14.323 | 14.323 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035553 | 0.035553 | 0.035553 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14333 | 0.14333 | 0.14333 | 0.0 | 0.98 Other | | 0.07054 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050 ave 6050 max 6050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464066 ave 464066 max 464066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464066 Ave neighs/atom = 232.033 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.012377276331, Press = 2.27741318185262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7586.7652 -7586.7652 -7672.5944 -7672.5944 332.16772 332.16772 24216.235 24216.235 -1317.7247 -1317.7247 24000 -7584.8232 -7584.8232 -7670.3453 -7670.3453 330.97951 330.97951 24205.707 24205.707 -291.61892 -291.61892 Loop time of 14.7384 on 1 procs for 1000 steps with 2000 atoms Performance: 5.862 ns/day, 4.094 hours/ns, 67.850 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.47 | 14.47 | 14.47 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075184 | 0.075184 | 0.075184 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18127 | 0.18127 | 0.18127 | 0.0 | 1.23 Other | | 0.01222 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5982 ave 5982 max 5982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464232 ave 464232 max 464232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464232 Ave neighs/atom = 232.116 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.04576393124, Press = 8.6549220977399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7584.8232 -7584.8232 -7670.3453 -7670.3453 330.97951 330.97951 24205.707 24205.707 -291.61892 -291.61892 25000 -7588.5907 -7588.5907 -7675.6486 -7675.6486 336.92318 336.92318 24140.037 24140.037 3315.5107 3315.5107 Loop time of 15.0296 on 1 procs for 1000 steps with 2000 atoms Performance: 5.749 ns/day, 4.175 hours/ns, 66.535 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.818 | 14.818 | 14.818 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075574 | 0.075574 | 0.075574 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12366 | 0.12366 | 0.12366 | 0.0 | 0.82 Other | | 0.01226 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464198 ave 464198 max 464198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464198 Ave neighs/atom = 232.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.049150487334, Press = 2.71453095776828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7588.5907 -7588.5907 -7675.6486 -7675.6486 336.92318 336.92318 24140.037 24140.037 3315.5107 3315.5107 26000 -7585.2132 -7585.2132 -7673.9066 -7673.9066 343.25274 343.25274 24221.249 24221.249 -1768.3581 -1768.3581 Loop time of 15.7611 on 1 procs for 1000 steps with 2000 atoms Performance: 5.482 ns/day, 4.378 hours/ns, 63.447 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.449 | 15.449 | 15.449 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076099 | 0.076099 | 0.076099 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18359 | 0.18359 | 0.18359 | 0.0 | 1.16 Other | | 0.0524 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468526 ave 468526 max 468526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468526 Ave neighs/atom = 234.263 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.967635722515, Press = 0.515937340564049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7585.2132 -7585.2132 -7673.9066 -7673.9066 343.25274 343.25274 24221.249 24221.249 -1768.3581 -1768.3581 27000 -7588.8539 -7588.8539 -7673.8883 -7673.8883 329.09195 329.09195 24214.739 24214.739 -1411.8062 -1411.8062 Loop time of 14.8016 on 1 procs for 1000 steps with 2000 atoms Performance: 5.837 ns/day, 4.112 hours/ns, 67.560 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.5 | 14.5 | 14.5 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10572 | 0.10572 | 0.10572 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18375 | 0.18375 | 0.18375 | 0.0 | 1.24 Other | | 0.01236 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463954 ave 463954 max 463954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463954 Ave neighs/atom = 231.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.859488164025, Press = 5.51413163092345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7588.8539 -7588.8539 -7673.8883 -7673.8883 329.09195 329.09195 24214.739 24214.739 -1411.8062 -1411.8062 28000 -7586.6802 -7586.6802 -7673.9156 -7673.9156 337.61008 337.61008 24164.178 24164.178 2047.1769 2047.1769 Loop time of 14.3189 on 1 procs for 1000 steps with 2000 atoms Performance: 6.034 ns/day, 3.977 hours/ns, 69.838 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.108 | 14.108 | 14.108 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055162 | 0.055162 | 0.055162 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14321 | 0.14321 | 0.14321 | 0.0 | 1.00 Other | | 0.01229 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6021 ave 6021 max 6021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464094 ave 464094 max 464094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464094 Ave neighs/atom = 232.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.878736242348, Press = 3.61903491103197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7586.6802 -7586.6802 -7673.9156 -7673.9156 337.61008 337.61008 24164.178 24164.178 2047.1769 2047.1769 29000 -7586.059 -7586.059 -7672.0042 -7672.0042 332.6168 332.6168 24213.727 24213.727 -1080.5033 -1080.5033 Loop time of 15.4727 on 1 procs for 1000 steps with 2000 atoms Performance: 5.584 ns/day, 4.298 hours/ns, 64.630 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035352 | 0.035352 | 0.035352 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20351 | 0.20351 | 0.20351 | 0.0 | 1.32 Other | | 0.03251 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6021 ave 6021 max 6021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466982 ave 466982 max 466982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466982 Ave neighs/atom = 233.491 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.939770193637, Press = -0.0783975840334946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7586.059 -7586.059 -7672.0042 -7672.0042 332.6168 332.6168 24213.727 24213.727 -1080.5033 -1080.5033 30000 -7589.7371 -7589.7371 -7676.3807 -7676.3807 335.32003 335.32003 24224.671 24224.671 -2334.2566 -2334.2566 Loop time of 15.3398 on 1 procs for 1000 steps with 2000 atoms Performance: 5.632 ns/day, 4.261 hours/ns, 65.190 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.108 | 15.108 | 15.108 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055608 | 0.055608 | 0.055608 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16408 | 0.16408 | 0.16408 | 0.0 | 1.07 Other | | 0.01223 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463922 ave 463922 max 463922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463922 Ave neighs/atom = 231.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.018104465874, Press = 3.98715378242327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7589.7371 -7589.7371 -7676.3807 -7676.3807 335.32003 335.32003 24224.671 24224.671 -2334.2566 -2334.2566 31000 -7585.1217 -7585.1217 -7672.1507 -7672.1507 336.81133 336.81133 24172.697 24172.697 1848.148 1848.148 Loop time of 15.8559 on 1 procs for 1000 steps with 2000 atoms Performance: 5.449 ns/day, 4.404 hours/ns, 63.068 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.564 | 15.564 | 15.564 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075834 | 0.075834 | 0.075834 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20356 | 0.20356 | 0.20356 | 0.0 | 1.28 Other | | 0.01246 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050 ave 6050 max 6050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462926 ave 462926 max 462926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462926 Ave neighs/atom = 231.463 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.936807645303, Press = 3.41597858748831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7585.1217 -7585.1217 -7672.1507 -7672.1507 336.81133 336.81133 24172.697 24172.697 1848.148 1848.148 32000 -7586.9991 -7586.9991 -7675.1288 -7675.1288 341.07114 341.07114 24196.232 24196.232 -356.288 -356.288 Loop time of 15.8199 on 1 procs for 1000 steps with 2000 atoms Performance: 5.461 ns/day, 4.394 hours/ns, 63.211 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.599 | 15.599 | 15.599 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035643 | 0.035643 | 0.035643 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17324 | 0.17324 | 0.17324 | 0.0 | 1.10 Other | | 0.0123 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465860 ave 465860 max 465860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465860 Ave neighs/atom = 232.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.864412995964, Press = 1.93729828864519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7586.9991 -7586.9991 -7675.1288 -7675.1288 341.07114 341.07114 24196.232 24196.232 -356.288 -356.288 33000 -7588.208 -7588.208 -7673.9711 -7673.9711 331.91184 331.91184 24203.445 24203.445 -683.91043 -683.91043 Loop time of 15.0633 on 1 procs for 1000 steps with 2000 atoms Performance: 5.736 ns/day, 4.184 hours/ns, 66.387 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.851 | 14.851 | 14.851 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035476 | 0.035476 | 0.035476 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.094135 | 0.094135 | 0.094135 | 0.0 | 0.62 Other | | 0.08233 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465686 ave 465686 max 465686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465686 Ave neighs/atom = 232.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.886829378435, Press = 3.2456464167992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7588.208 -7588.208 -7673.9711 -7673.9711 331.91184 331.91184 24203.445 24203.445 -683.91043 -683.91043 34000 -7582.6882 -7582.6882 -7669.5231 -7669.5231 336.06006 336.06006 24178.901 24178.901 1720.5788 1720.5788 Loop time of 14.2882 on 1 procs for 1000 steps with 2000 atoms Performance: 6.047 ns/day, 3.969 hours/ns, 69.988 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.056 | 14.056 | 14.056 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055855 | 0.055855 | 0.055855 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16376 | 0.16376 | 0.16376 | 0.0 | 1.15 Other | | 0.01231 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464372 ave 464372 max 464372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464372 Ave neighs/atom = 232.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.93679462819, Press = 2.35320571110338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7582.6882 -7582.6882 -7669.5231 -7669.5231 336.06006 336.06006 24178.901 24178.901 1720.5788 1720.5788 35000 -7587.936 -7587.936 -7672.7685 -7672.7685 328.31048 328.31048 24229.934 24229.934 -2271.2825 -2271.2825 Loop time of 14.224 on 1 procs for 1000 steps with 2000 atoms Performance: 6.074 ns/day, 3.951 hours/ns, 70.304 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.033 | 14.033 | 14.033 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035237 | 0.035237 | 0.035237 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14335 | 0.14335 | 0.14335 | 0.0 | 1.01 Other | | 0.01215 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6015 ave 6015 max 6015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465554 ave 465554 max 465554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465554 Ave neighs/atom = 232.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.980671498433, Press = -0.442590786318924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7587.936 -7587.936 -7672.7685 -7672.7685 328.31048 328.31048 24229.934 24229.934 -2271.2825 -2271.2825 36000 -7583.8384 -7583.8384 -7670.5449 -7670.5449 335.56291 335.56291 24224.066 24224.066 -1393.8281 -1393.8281 Loop time of 15.3572 on 1 procs for 1000 steps with 2000 atoms Performance: 5.626 ns/day, 4.266 hours/ns, 65.116 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.066 | 15.066 | 15.066 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075069 | 0.075069 | 0.075069 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1834 | 0.1834 | 0.1834 | 0.0 | 1.19 Other | | 0.03226 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462868 ave 462868 max 462868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462868 Ave neighs/atom = 231.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.945528162405, Press = 5.59036847388591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7583.8384 -7583.8384 -7670.5449 -7670.5449 335.56291 335.56291 24224.066 24224.066 -1393.8281 -1393.8281 37000 -7587.9377 -7587.9377 -7672.8548 -7672.8548 328.63794 328.63794 24156.011 24156.011 2822.9299 2822.9299 Loop time of 14.367 on 1 procs for 1000 steps with 2000 atoms Performance: 6.014 ns/day, 3.991 hours/ns, 69.604 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.175 | 14.175 | 14.175 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035611 | 0.035611 | 0.035611 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14353 | 0.14353 | 0.14353 | 0.0 | 1.00 Other | | 0.01245 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462710 ave 462710 max 462710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462710 Ave neighs/atom = 231.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.009073847529, Press = 2.10105737443654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7587.9377 -7587.9377 -7672.8548 -7672.8548 328.63794 328.63794 24156.011 24156.011 2822.9299 2822.9299 38000 -7585.4951 -7585.4951 -7671.7944 -7671.7944 333.9873 333.9873 24211.725 24211.725 -753.15575 -753.15575 Loop time of 12.2604 on 1 procs for 1000 steps with 2000 atoms Performance: 7.047 ns/day, 3.406 hours/ns, 81.563 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.09 | 12.09 | 12.09 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055305 | 0.055305 | 0.055305 | 0.0 | 0.45 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.10326 | 0.10326 | 0.10326 | 0.0 | 0.84 Other | | 0.01227 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466220 ave 466220 max 466220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466220 Ave neighs/atom = 233.11 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.053993544086, Press = 0.333187105520981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7585.4951 -7585.4951 -7671.7944 -7671.7944 333.9873 333.9873 24211.725 24211.725 -753.15575 -753.15575 39000 -7580.9972 -7580.9972 -7671.3363 -7671.3363 349.62159 349.62159 24228.723 24228.723 -1766.4902 -1766.4902 Loop time of 14.0902 on 1 procs for 1000 steps with 2000 atoms Performance: 6.132 ns/day, 3.914 hours/ns, 70.971 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.898 | 13.898 | 13.898 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077352 | 0.077352 | 0.077352 | 0.0 | 0.55 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.10287 | 0.10287 | 0.10287 | 0.0 | 0.73 Other | | 0.01234 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463506 ave 463506 max 463506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463506 Ave neighs/atom = 231.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.060656778735, Press = 3.1508186499447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7580.9972 -7580.9972 -7671.3363 -7671.3363 349.62159 349.62159 24228.723 24228.723 -1766.4902 -1766.4902 40000 -7587.0179 -7587.0179 -7672.8776 -7672.8776 332.2857 332.2857 24176.332 24176.332 1204.5271 1204.5271 Loop time of 14.3691 on 1 procs for 1000 steps with 2000 atoms Performance: 6.013 ns/day, 3.991 hours/ns, 69.594 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.198 | 14.198 | 14.198 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035873 | 0.035873 | 0.035873 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12337 | 0.12337 | 0.12337 | 0.0 | 0.86 Other | | 0.01236 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463302 ave 463302 max 463302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463302 Ave neighs/atom = 231.651 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.128158660898, Press = 3.03153304430697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7587.0179 -7587.0179 -7672.8776 -7672.8776 332.2857 332.2857 24176.332 24176.332 1204.5271 1204.5271 41000 -7580.4078 -7580.4078 -7670.264 -7670.264 347.75245 347.75245 24191.422 24191.422 910.80666 910.80666 Loop time of 12.2127 on 1 procs for 1000 steps with 2000 atoms Performance: 7.075 ns/day, 3.392 hours/ns, 81.882 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.042 | 12.042 | 12.042 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055656 | 0.055656 | 0.055656 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083275 | 0.083275 | 0.083275 | 0.0 | 0.68 Other | | 0.03217 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6086 ave 6086 max 6086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466350 ave 466350 max 466350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466350 Ave neighs/atom = 233.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 24198.4173511381 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0