# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8755435347557072*${_u_distance} variable latticeconst_converted equal 2.8755435347557072*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87554353475571 Lattice spacing in x,y,z = 2.87554 2.87554 2.87554 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7554 28.7554 28.7554) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0103619 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23777.1523866401 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*1*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23777.1523866401*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23777.1523866401 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.0535 ghost atom cutoff = 11.0535 binsize = 5.52675, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0535 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.421 | 7.421 | 7.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7667.9527 -7667.9527 -7748.8679 -7748.8679 313.15 313.15 23777.152 23777.152 3634.9174 3634.9174 1000 -7587.5372 -7587.5372 -7664.4232 -7664.4232 297.55644 297.55644 24020.343 24020.343 -1869.5223 -1869.5223 Loop time of 32.0535 on 1 procs for 1000 steps with 2000 atoms Performance: 2.695 ns/day, 8.904 hours/ns, 31.198 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.729 | 31.729 | 31.729 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13025 | 0.13025 | 0.13025 | 0.0 | 0.41 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13971 | 0.13971 | 0.13971 | 0.0 | 0.44 Other | | 0.05411 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 1.06e+06 ave 1.06e+06 max 1.06e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060000 Ave neighs/atom = 530 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7587.5372 -7587.5372 -7664.4232 -7664.4232 297.55644 297.55644 24020.343 24020.343 -1869.5223 -1869.5223 2000 -7584.0991 -7584.0991 -7666.2695 -7666.2695 318.00797 318.00797 23987.167 23987.167 653.94327 653.94327 Loop time of 31.2155 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.671 hours/ns, 32.035 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.993 | 30.993 | 30.993 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11017 | 0.11017 | 0.11017 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.099001 | 0.099001 | 0.099001 | 0.0 | 0.32 Other | | 0.01377 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973318 ave 973318 max 973318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973318 Ave neighs/atom = 486.659 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7584.0991 -7584.0991 -7666.2695 -7666.2695 318.00797 318.00797 23987.167 23987.167 653.94327 653.94327 3000 -7589.5069 -7589.5069 -7667.6167 -7667.6167 302.29296 302.29296 23978.437 23978.437 1030.2471 1030.2471 Loop time of 29.2141 on 1 procs for 1000 steps with 2000 atoms Performance: 2.957 ns/day, 8.115 hours/ns, 34.230 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.033 | 29.033 | 29.033 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069293 | 0.069293 | 0.069293 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.098436 | 0.098436 | 0.098436 | 0.0 | 0.34 Other | | 0.01371 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975242 ave 975242 max 975242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975242 Ave neighs/atom = 487.621 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7589.5069 -7589.5069 -7667.6167 -7667.6167 302.29296 302.29296 23978.437 23978.437 1030.2471 1030.2471 4000 -7583.7434 -7583.7434 -7664.6856 -7664.6856 313.25442 313.25442 24008.336 24008.336 -804.71207 -804.71207 Loop time of 32.1788 on 1 procs for 1000 steps with 2000 atoms Performance: 2.685 ns/day, 8.939 hours/ns, 31.076 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.974 | 31.974 | 31.974 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071063 | 0.071063 | 0.071063 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11957 | 0.11957 | 0.11957 | 0.0 | 0.37 Other | | 0.01375 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975958 ave 975958 max 975958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975958 Ave neighs/atom = 487.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7583.7434 -7583.7434 -7664.6856 -7664.6856 313.25442 313.25442 24008.336 24008.336 -804.71207 -804.71207 5000 -7588.475 -7588.475 -7668.4106 -7668.4106 309.35905 309.35905 23984.581 23984.581 243.09635 243.09635 Loop time of 28.6553 on 1 procs for 1000 steps with 2000 atoms Performance: 3.015 ns/day, 7.960 hours/ns, 34.898 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.372 | 28.372 | 28.372 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12998 | 0.12998 | 0.12998 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11935 | 0.11935 | 0.11935 | 0.0 | 0.42 Other | | 0.03391 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974128 ave 974128 max 974128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974128 Ave neighs/atom = 487.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.902916675591, Press = -311.920221256502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7588.475 -7588.475 -7668.4106 -7668.4106 309.35905 309.35905 23984.581 23984.581 243.09635 243.09635 6000 -7586.8243 -7586.8243 -7666.6356 -7666.6356 308.87801 308.87801 23992.762 23992.762 137.59925 137.59925 Loop time of 26.3431 on 1 procs for 1000 steps with 2000 atoms Performance: 3.280 ns/day, 7.318 hours/ns, 37.961 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.157 | 26.157 | 26.157 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049789 | 0.049789 | 0.049789 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.47 Other | | 0.01384 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975320 ave 975320 max 975320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975320 Ave neighs/atom = 487.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.924572643203, Press = 28.9246160163234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7586.8243 -7586.8243 -7666.6356 -7666.6356 308.87801 308.87801 23992.762 23992.762 137.59925 137.59925 7000 -7585.3946 -7585.3946 -7666.7347 -7666.7347 314.79447 314.79447 24019.562 24019.562 -2104.8226 -2104.8226 Loop time of 27.8821 on 1 procs for 1000 steps with 2000 atoms Performance: 3.099 ns/day, 7.745 hours/ns, 35.865 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.533 | 27.533 | 27.533 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.59 Other | | 0.0339 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975338 ave 975338 max 975338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975338 Ave neighs/atom = 487.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.591800534285, Press = -43.4507633254232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7585.3946 -7585.3946 -7666.7347 -7666.7347 314.79447 314.79447 24019.562 24019.562 -2104.8226 -2104.8226 8000 -7587.6984 -7587.6984 -7668.8298 -7668.8298 313.98706 313.98706 23948.059 23948.059 3342.9156 3342.9156 Loop time of 28.6092 on 1 procs for 1000 steps with 2000 atoms Performance: 3.020 ns/day, 7.947 hours/ns, 34.954 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.381 | 28.381 | 28.381 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050621 | 0.050621 | 0.050621 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14391 | 0.14391 | 0.14391 | 0.0 | 0.50 Other | | 0.03399 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973098 ave 973098 max 973098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973098 Ave neighs/atom = 486.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.900159868381, Press = -1.88418074906144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7587.6984 -7587.6984 -7668.8298 -7668.8298 313.98706 313.98706 23948.059 23948.059 3342.9156 3342.9156 9000 -7583.0034 -7583.0034 -7666.0017 -7666.0017 321.21229 321.21229 24008.585 24008.585 -963.30655 -963.30655 Loop time of 27.8102 on 1 procs for 1000 steps with 2000 atoms Performance: 3.107 ns/day, 7.725 hours/ns, 35.958 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.523 | 27.523 | 27.523 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13043 | 0.13043 | 0.13043 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14267 | 0.14267 | 0.14267 | 0.0 | 0.51 Other | | 0.01399 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978504 ave 978504 max 978504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978504 Ave neighs/atom = 489.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.067017062952, Press = 4.15154017037905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7583.0034 -7583.0034 -7666.0017 -7666.0017 321.21229 321.21229 24008.585 24008.585 -963.30655 -963.30655 10000 -7586.601 -7586.601 -7668.0657 -7668.0657 315.27704 315.27704 23994.436 23994.436 -305.63685 -305.63685 Loop time of 27.1236 on 1 procs for 1000 steps with 2000 atoms Performance: 3.185 ns/day, 7.534 hours/ns, 36.868 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.937 | 26.937 | 26.937 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08958 | 0.08958 | 0.08958 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08307 | 0.08307 | 0.08307 | 0.0 | 0.31 Other | | 0.01387 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973776 ave 973776 max 973776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973776 Ave neighs/atom = 486.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.195380321103, Press = -6.91959731283662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7586.601 -7586.601 -7668.0657 -7668.0657 315.27704 315.27704 23994.436 23994.436 -305.63685 -305.63685 11000 -7584.5629 -7584.5629 -7667.1937 -7667.1937 319.78988 319.78988 23982.947 23982.947 841.34639 841.34639 Loop time of 26.3475 on 1 procs for 1000 steps with 2000 atoms Performance: 3.279 ns/day, 7.319 hours/ns, 37.954 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.131 | 26.131 | 26.131 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069957 | 0.069957 | 0.069957 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12236 | 0.12236 | 0.12236 | 0.0 | 0.46 Other | | 0.02384 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975220 ave 975220 max 975220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975220 Ave neighs/atom = 487.61 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.70423536217, Press = -1.91685067134559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7584.5629 -7584.5629 -7667.1937 -7667.1937 319.78988 319.78988 23982.947 23982.947 841.34639 841.34639 12000 -7587.3061 -7587.3061 -7669.2131 -7669.2131 316.98842 316.98842 23998.685 23998.685 -837.45073 -837.45073 Loop time of 26.5534 on 1 procs for 1000 steps with 2000 atoms Performance: 3.254 ns/day, 7.376 hours/ns, 37.660 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.35 | 26.35 | 26.35 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069192 | 0.069192 | 0.069192 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.46 Other | | 0.01359 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975916 ave 975916 max 975916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975916 Ave neighs/atom = 487.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.676964061598, Press = -1.75751491554642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7587.3061 -7587.3061 -7669.2131 -7669.2131 316.98842 316.98842 23998.685 23998.685 -837.45073 -837.45073 13000 -7583.967 -7583.967 -7667.1853 -7667.1853 322.06372 322.06372 23996.232 23996.232 -290.8893 -290.8893 Loop time of 22.7927 on 1 procs for 1000 steps with 2000 atoms Performance: 3.791 ns/day, 6.331 hours/ns, 43.874 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.647 | 22.647 | 22.647 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049734 | 0.049734 | 0.049734 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082026 | 0.082026 | 0.082026 | 0.0 | 0.36 Other | | 0.0138 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974916 ave 974916 max 974916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974916 Ave neighs/atom = 487.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.751201188031, Press = -6.43969157927896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7583.967 -7583.967 -7667.1853 -7667.1853 322.06372 322.06372 23996.232 23996.232 -290.8893 -290.8893 14000 -7585.1232 -7585.1232 -7666.5896 -7666.5896 315.28359 315.28359 23984.423 23984.423 754.83904 754.83904 Loop time of 25.4242 on 1 procs for 1000 steps with 2000 atoms Performance: 3.398 ns/day, 7.062 hours/ns, 39.333 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.256 | 25.256 | 25.256 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050595 | 0.050595 | 0.050595 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10329 | 0.10329 | 0.10329 | 0.0 | 0.41 Other | | 0.01391 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974778 ave 974778 max 974778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974778 Ave neighs/atom = 487.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.484901188666, Press = -0.938305437821622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7585.1232 -7585.1232 -7666.5896 -7666.5896 315.28359 315.28359 23984.423 23984.423 754.83904 754.83904 15000 -7590.7057 -7590.7057 -7669.1168 -7669.1168 303.45881 303.45881 24007.087 24007.087 -1667.3771 -1667.3771 Loop time of 24.2716 on 1 procs for 1000 steps with 2000 atoms Performance: 3.560 ns/day, 6.742 hours/ns, 41.200 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.068 | 24.068 | 24.068 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069815 | 0.069815 | 0.069815 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.099694 | 0.099694 | 0.099694 | 0.0 | 0.41 Other | | 0.03371 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975476 ave 975476 max 975476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975476 Ave neighs/atom = 487.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.261988650441, Press = -1.94136120867175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7590.7057 -7590.7057 -7669.1168 -7669.1168 303.45881 303.45881 24007.087 24007.087 -1667.3771 -1667.3771 16000 -7584.6283 -7584.6283 -7665.5214 -7665.5214 313.06458 313.06458 23980.661 23980.661 1134.7748 1134.7748 Loop time of 24.8423 on 1 procs for 1000 steps with 2000 atoms Performance: 3.478 ns/day, 6.901 hours/ns, 40.254 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.617 | 24.617 | 24.617 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049499 | 0.049499 | 0.049499 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16178 | 0.16178 | 0.16178 | 0.0 | 0.65 Other | | 0.01378 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973376 ave 973376 max 973376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973376 Ave neighs/atom = 486.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.11760145803, Press = -6.6999360931234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7584.6283 -7584.6283 -7665.5214 -7665.5214 313.06458 313.06458 23980.661 23980.661 1134.7748 1134.7748 17000 -7589.4365 -7589.4365 -7668.6838 -7668.6838 306.69523 306.69523 23977.711 23977.711 818.99354 818.99354 Loop time of 23.0525 on 1 procs for 1000 steps with 2000 atoms Performance: 3.748 ns/day, 6.403 hours/ns, 43.379 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.887 | 22.887 | 22.887 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069617 | 0.069617 | 0.069617 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082074 | 0.082074 | 0.082074 | 0.0 | 0.36 Other | | 0.01369 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976314 ave 976314 max 976314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976314 Ave neighs/atom = 488.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.131373664712, Press = 4.03253662606148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7589.4365 -7589.4365 -7668.6838 -7668.6838 306.69523 306.69523 23977.711 23977.711 818.99354 818.99354 18000 -7585.0771 -7585.0771 -7664.613 -7664.613 307.8123 307.8123 24023.124 24023.124 -2174.2449 -2174.2449 Loop time of 24.0346 on 1 procs for 1000 steps with 2000 atoms Performance: 3.595 ns/day, 6.676 hours/ns, 41.607 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.849 | 23.849 | 23.849 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049552 | 0.049552 | 0.049552 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12249 | 0.12249 | 0.12249 | 0.0 | 0.51 Other | | 0.01369 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975988 ave 975988 max 975988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975988 Ave neighs/atom = 487.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.009018704942, Press = -5.02548087883017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7585.0771 -7585.0771 -7664.613 -7664.613 307.8123 307.8123 24023.124 24023.124 -2174.2449 -2174.2449 19000 -7588.5505 -7588.5505 -7668.387 -7668.387 308.97533 308.97533 23954.74 23954.74 2794.0295 2794.0295 Loop time of 27.4796 on 1 procs for 1000 steps with 2000 atoms Performance: 3.144 ns/day, 7.633 hours/ns, 36.391 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.276 | 27.276 | 27.276 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089237 | 0.089237 | 0.089237 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10086 | 0.10086 | 0.10086 | 0.0 | 0.37 Other | | 0.01361 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972734 ave 972734 max 972734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972734 Ave neighs/atom = 486.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.882718507266, Press = -2.05931925520495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7588.5505 -7588.5505 -7668.387 -7668.387 308.97533 308.97533 23954.74 23954.74 2794.0295 2794.0295 20000 -7585.7618 -7585.7618 -7665.4801 -7665.4801 308.51803 308.51803 24008.475 24008.475 -1086.2799 -1086.2799 Loop time of 30.3755 on 1 procs for 1000 steps with 2000 atoms Performance: 2.844 ns/day, 8.438 hours/ns, 32.921 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.191 | 30.191 | 30.191 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049493 | 0.049493 | 0.049493 | 0.0 | 0.16 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.40 Other | | 0.01381 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978026 ave 978026 max 978026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978026 Ave neighs/atom = 489.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.767233936184, Press = 1.3184621126225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7585.7618 -7585.7618 -7665.4801 -7665.4801 308.51803 308.51803 24008.475 24008.475 -1086.2799 -1086.2799 21000 -7586.6297 -7586.6297 -7669.0547 -7669.0547 318.99338 318.99338 24001.51 24001.51 -917.09326 -917.09326 Loop time of 26.2241 on 1 procs for 1000 steps with 2000 atoms Performance: 3.295 ns/day, 7.284 hours/ns, 38.133 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.061 | 26.061 | 26.061 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049263 | 0.049263 | 0.049263 | 0.0 | 0.19 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.38 Other | | 0.01355 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973482 ave 973482 max 973482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973482 Ave neighs/atom = 486.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.954686225787, Press = -2.65393394455686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7586.6297 -7586.6297 -7669.0547 -7669.0547 318.99338 318.99338 24001.51 24001.51 -917.09326 -917.09326 22000 -7585.2281 -7585.2281 -7667.9074 -7667.9074 319.97737 319.97737 23983.152 23983.152 732.83868 732.83868 Loop time of 26.1987 on 1 procs for 1000 steps with 2000 atoms Performance: 3.298 ns/day, 7.277 hours/ns, 38.170 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.035 | 26.035 | 26.035 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048994 | 0.048994 | 0.048994 | 0.0 | 0.19 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.10078 | 0.10078 | 0.10078 | 0.0 | 0.38 Other | | 0.01357 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974432 ave 974432 max 974432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974432 Ave neighs/atom = 487.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.99201218057, Press = -1.82099768046444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7585.2281 -7585.2281 -7667.9074 -7667.9074 319.97737 319.97737 23983.152 23983.152 732.83868 732.83868 23000 -7587.672 -7587.672 -7666.1493 -7666.1493 303.71507 303.71507 24000.363 24000.363 -637.97011 -637.97011 Loop time of 29.0553 on 1 procs for 1000 steps with 2000 atoms Performance: 2.974 ns/day, 8.071 hours/ns, 34.417 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.773 | 28.773 | 28.773 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068981 | 0.068981 | 0.068981 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20009 | 0.20009 | 0.20009 | 0.0 | 0.69 Other | | 0.01362 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975520 ave 975520 max 975520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975520 Ave neighs/atom = 487.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.100318744358, Press = -1.13159403803392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7587.672 -7587.672 -7666.1493 -7666.1493 303.71507 303.71507 24000.363 24000.363 -637.97011 -637.97011 24000 -7584.744 -7584.744 -7667.3577 -7667.3577 319.72361 319.72361 23976.358 23976.358 1333.5107 1333.5107 Loop time of 28.2614 on 1 procs for 1000 steps with 2000 atoms Performance: 3.057 ns/day, 7.850 hours/ns, 35.384 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.116 | 28.116 | 28.116 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048838 | 0.048838 | 0.048838 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082561 | 0.082561 | 0.082561 | 0.0 | 0.29 Other | | 0.0136 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974276 ave 974276 max 974276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974276 Ave neighs/atom = 487.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.100165824513, Press = -4.93342453680496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7584.744 -7584.744 -7667.3577 -7667.3577 319.72361 319.72361 23976.358 23976.358 1333.5107 1333.5107 25000 -7586.6326 -7586.6326 -7668.2888 -7668.2888 316.0182 316.0182 23984.522 23984.522 529.67136 529.67136 Loop time of 28.9976 on 1 procs for 1000 steps with 2000 atoms Performance: 2.980 ns/day, 8.055 hours/ns, 34.486 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.654 | 28.654 | 28.654 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12915 | 0.12915 | 0.12915 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18082 | 0.18082 | 0.18082 | 0.0 | 0.62 Other | | 0.03359 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976460 ave 976460 max 976460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976460 Ave neighs/atom = 488.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.218507379337, Press = 3.29221849263488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7586.6326 -7586.6326 -7668.2888 -7668.2888 316.0182 316.0182 23984.522 23984.522 529.67136 529.67136 26000 -7581.3399 -7581.3399 -7662.9782 -7662.9782 315.94847 315.94847 24035.361 24035.361 -2667.3175 -2667.3175 Loop time of 27.0044 on 1 procs for 1000 steps with 2000 atoms Performance: 3.199 ns/day, 7.501 hours/ns, 37.031 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.779 | 26.779 | 26.779 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06946 | 0.06946 | 0.06946 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14207 | 0.14207 | 0.14207 | 0.0 | 0.53 Other | | 0.01374 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975532 ave 975532 max 975532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975532 Ave neighs/atom = 487.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.267735530812, Press = -2.87502879034204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7581.3399 -7581.3399 -7662.9782 -7662.9782 315.94847 315.94847 24035.361 24035.361 -2667.3175 -2667.3175 27000 -7588.5451 -7588.5451 -7667.4831 -7667.4831 305.49808 305.49808 23972.036 23972.036 1543.9942 1543.9942 Loop time of 27.1604 on 1 procs for 1000 steps with 2000 atoms Performance: 3.181 ns/day, 7.545 hours/ns, 36.818 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.959 | 26.959 | 26.959 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088381 | 0.088381 | 0.088381 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.099719 | 0.099719 | 0.099719 | 0.0 | 0.37 Other | | 0.01339 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971876 ave 971876 max 971876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971876 Ave neighs/atom = 485.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.380342722118, Press = -1.69200371662093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7588.5451 -7588.5451 -7667.4831 -7667.4831 305.49808 305.49808 23972.036 23972.036 1543.9942 1543.9942 28000 -7585.2251 -7585.2251 -7667.9845 -7667.9845 320.28727 320.28727 24006.092 24006.092 -1053.7358 -1053.7358 Loop time of 26.6088 on 1 procs for 1000 steps with 2000 atoms Performance: 3.247 ns/day, 7.391 hours/ns, 37.582 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.304 | 26.304 | 26.304 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089373 | 0.089373 | 0.089373 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18124 | 0.18124 | 0.18124 | 0.0 | 0.68 Other | | 0.03419 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976464 ave 976464 max 976464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976464 Ave neighs/atom = 488.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.408722549372, Press = 0.751935323857283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7585.2251 -7585.2251 -7667.9845 -7667.9845 320.28727 320.28727 24006.092 24006.092 -1053.7358 -1053.7358 29000 -7586.5336 -7586.5336 -7667.1624 -7667.1624 312.04202 312.04202 23999.85 23999.85 -653.74813 -653.74813 Loop time of 29.0158 on 1 procs for 1000 steps with 2000 atoms Performance: 2.978 ns/day, 8.060 hours/ns, 34.464 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.793 | 28.793 | 28.793 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069122 | 0.069122 | 0.069122 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14058 | 0.14058 | 0.14058 | 0.0 | 0.48 Other | | 0.01344 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973762 ave 973762 max 973762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973762 Ave neighs/atom = 486.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.340094709829, Press = -3.34004808767243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7586.5336 -7586.5336 -7667.1624 -7667.1624 312.04202 312.04202 23999.85 23999.85 -653.74813 -653.74813 30000 -7582.1561 -7582.1561 -7664.3933 -7664.3933 318.26669 318.26669 23971.476 23971.476 2195.784 2195.784 Loop time of 23.7955 on 1 procs for 1000 steps with 2000 atoms Performance: 3.631 ns/day, 6.610 hours/ns, 42.025 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.633 | 23.633 | 23.633 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048604 | 0.048604 | 0.048604 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.099839 | 0.099839 | 0.099839 | 0.0 | 0.42 Other | | 0.01358 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974610 ave 974610 max 974610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974610 Ave neighs/atom = 487.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.402197398513, Press = 0.00844915782384457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7582.1561 -7582.1561 -7664.3933 -7664.3933 318.26669 318.26669 23971.476 23971.476 2195.784 2195.784 31000 -7587.5524 -7587.5524 -7668.9619 -7668.9619 315.06314 315.06314 24020.122 24020.122 -2506.0813 -2506.0813 Loop time of 26.1241 on 1 procs for 1000 steps with 2000 atoms Performance: 3.307 ns/day, 7.257 hours/ns, 38.279 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.98 | 25.98 | 25.98 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04924 | 0.04924 | 0.04924 | 0.0 | 0.19 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.081201 | 0.081201 | 0.081201 | 0.0 | 0.31 Other | | 0.01401 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977014 ave 977014 max 977014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977014 Ave neighs/atom = 488.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.508493566544, Press = -0.699583924923678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7587.5524 -7587.5524 -7668.9619 -7668.9619 315.06314 315.06314 24020.122 24020.122 -2506.0813 -2506.0813 32000 -7581.0928 -7581.0928 -7664.2522 -7664.2522 321.83565 321.83565 23992.559 23992.559 579.18364 579.18364 Loop time of 23.7193 on 1 procs for 1000 steps with 2000 atoms Performance: 3.643 ns/day, 6.589 hours/ns, 42.160 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.533 | 23.533 | 23.533 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050833 | 0.050833 | 0.050833 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.51 Other | | 0.01392 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972678 ave 972678 max 972678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972678 Ave neighs/atom = 486.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.529712594992, Press = -3.22981486868067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7581.0928 -7581.0928 -7664.2522 -7664.2522 321.83565 321.83565 23992.559 23992.559 579.18364 579.18364 33000 -7588.0427 -7588.0427 -7667.4576 -7667.4576 307.34391 307.34391 23972.176 23972.176 1486.3345 1486.3345 Loop time of 23.0195 on 1 procs for 1000 steps with 2000 atoms Performance: 3.753 ns/day, 6.394 hours/ns, 43.441 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.814 | 22.814 | 22.814 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069524 | 0.069524 | 0.069524 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10173 | 0.10173 | 0.10173 | 0.0 | 0.44 Other | | 0.03387 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974952 ave 974952 max 974952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974952 Ave neighs/atom = 487.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.593947420442, Press = 2.01421342964517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7588.0427 -7588.0427 -7667.4576 -7667.4576 307.34391 307.34391 23972.176 23972.176 1486.3345 1486.3345 34000 -7583.7031 -7583.7031 -7665.5251 -7665.5251 316.65947 316.65947 24047.163 24047.163 -4098.7518 -4098.7518 Loop time of 21.0836 on 1 procs for 1000 steps with 2000 atoms Performance: 4.098 ns/day, 5.857 hours/ns, 47.430 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.911 | 20.911 | 20.911 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05056 | 0.05056 | 0.05056 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.088688 | 0.088688 | 0.088688 | 0.0 | 0.42 Other | | 0.03364 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975892 ave 975892 max 975892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975892 Ave neighs/atom = 487.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.628507782022, Press = -2.60169155209309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7583.7031 -7583.7031 -7665.5251 -7665.5251 316.65947 316.65947 24047.163 24047.163 -4098.7518 -4098.7518 35000 -7585.7034 -7585.7034 -7665.6723 -7665.6723 309.48786 309.48786 23954.103 23954.103 3277.3962 3277.3962 Loop time of 20.2034 on 1 procs for 1000 steps with 2000 atoms Performance: 4.277 ns/day, 5.612 hours/ns, 49.497 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.06 | 20.06 | 20.06 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0488 | 0.0488 | 0.0488 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080741 | 0.080741 | 0.080741 | 0.0 | 0.40 Other | | 0.01357 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 969804 ave 969804 max 969804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 969804 Ave neighs/atom = 484.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.549038479816, Press = -1.30235702425796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7585.7034 -7585.7034 -7665.6723 -7665.6723 309.48786 309.48786 23954.103 23954.103 3277.3962 3277.3962 36000 -7587.4864 -7587.4864 -7668.07 -7668.07 311.8666 311.8666 23996.606 23996.606 -524.48564 -524.48564 Loop time of 23.0507 on 1 procs for 1000 steps with 2000 atoms Performance: 3.748 ns/day, 6.403 hours/ns, 43.383 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.907 | 22.907 | 22.907 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049215 | 0.049215 | 0.049215 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080714 | 0.080714 | 0.080714 | 0.0 | 0.35 Other | | 0.01359 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978022 ave 978022 max 978022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978022 Ave neighs/atom = 489.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.481600985899, Press = 0.160604474071306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7587.4864 -7587.4864 -7668.07 -7668.07 311.8666 311.8666 23996.606 23996.606 -524.48564 -524.48564 37000 -7585.4008 -7585.4008 -7666.3517 -7666.3517 313.28851 313.28851 24003.559 24003.559 -801.11614 -801.11614 Loop time of 19.7568 on 1 procs for 1000 steps with 2000 atoms Performance: 4.373 ns/day, 5.488 hours/ns, 50.615 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.592 | 19.592 | 19.592 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049351 | 0.049351 | 0.049351 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10193 | 0.10193 | 0.10193 | 0.0 | 0.52 Other | | 0.01384 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974966 ave 974966 max 974966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974966 Ave neighs/atom = 487.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.384632403722, Press = -1.68277665989635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7585.4008 -7585.4008 -7666.3517 -7666.3517 313.28851 313.28851 24003.559 24003.559 -801.11614 -801.11614 38000 -7587.0449 -7587.0449 -7668.5196 -7668.5196 315.31536 315.31536 23971.482 23971.482 1463.4632 1463.4632 Loop time of 20.9627 on 1 procs for 1000 steps with 2000 atoms Performance: 4.122 ns/day, 5.823 hours/ns, 47.704 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.777 | 20.777 | 20.777 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05021 | 0.05021 | 0.05021 | 0.0 | 0.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.58 Other | | 0.0138 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973838 ave 973838 max 973838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973838 Ave neighs/atom = 486.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.36939930392, Press = -0.0906964876149272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7587.0449 -7587.0449 -7668.5196 -7668.5196 315.31536 315.31536 23971.482 23971.482 1463.4632 1463.4632 39000 -7585.8234 -7585.8234 -7667.6495 -7667.6495 316.67553 316.67553 24028.554 24028.554 -2933.2164 -2933.2164 Loop time of 20.768 on 1 procs for 1000 steps with 2000 atoms Performance: 4.160 ns/day, 5.769 hours/ns, 48.151 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.564 | 20.564 | 20.564 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069158 | 0.069158 | 0.069158 | 0.0 | 0.33 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.10143 | 0.10143 | 0.10143 | 0.0 | 0.49 Other | | 0.03379 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976430 ave 976430 max 976430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976430 Ave neighs/atom = 488.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.364198892354, Press = 0.461738491135182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7585.8234 -7585.8234 -7667.6495 -7667.6495 316.67553 316.67553 24028.554 24028.554 -2933.2164 -2933.2164 40000 -7589.2865 -7589.2865 -7671.0352 -7671.0352 316.376 316.376 23986.299 23986.299 -148.10601 -148.10601 Loop time of 28.3076 on 1 procs for 1000 steps with 2000 atoms Performance: 3.052 ns/day, 7.863 hours/ns, 35.326 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.062 | 28.062 | 28.062 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049522 | 0.049522 | 0.049522 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16223 | 0.16223 | 0.16223 | 0.0 | 0.57 Other | | 0.03389 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972370 ave 972370 max 972370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972370 Ave neighs/atom = 486.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.339161276195, Press = -3.57430763157867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7589.2865 -7589.2865 -7671.0352 -7671.0352 316.376 316.376 23986.299 23986.299 -148.10601 -148.10601 41000 -7583.8028 -7583.8028 -7664.5415 -7664.5415 312.46722 312.46722 23978.357 23978.357 1562.2789 1562.2789 Loop time of 30.665 on 1 procs for 1000 steps with 2000 atoms Performance: 2.818 ns/day, 8.518 hours/ns, 32.610 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.401 | 30.401 | 30.401 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089029 | 0.089029 | 0.089029 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14158 | 0.14158 | 0.14158 | 0.0 | 0.46 Other | | 0.03363 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975284 ave 975284 max 975284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975284 Ave neighs/atom = 487.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.260479153122, Press = 0.74898486724886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7583.8028 -7583.8028 -7664.5415 -7664.5415 312.46722 312.46722 23978.357 23978.357 1562.2789 1562.2789 42000 -7586.6786 -7586.6786 -7668.4879 -7668.4879 316.61022 316.61022 24008.074 24008.074 -1492.2638 -1492.2638 Loop time of 27.7213 on 1 procs for 1000 steps with 2000 atoms Performance: 3.117 ns/day, 7.700 hours/ns, 36.073 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.478 | 27.478 | 27.478 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068672 | 0.068672 | 0.068672 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.58 Other | | 0.01349 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975912 ave 975912 max 975912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975912 Ave neighs/atom = 487.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.283005496193, Press = -1.2414964730081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7586.6786 -7586.6786 -7668.4879 -7668.4879 316.61022 316.61022 24008.074 24008.074 -1492.2638 -1492.2638 43000 -7584.5205 -7584.5205 -7667.5535 -7667.5535 321.3465 321.3465 23973.434 23973.434 1598.5297 1598.5297 Loop time of 29.189 on 1 procs for 1000 steps with 2000 atoms Performance: 2.960 ns/day, 8.108 hours/ns, 34.259 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.884 | 28.884 | 28.884 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088993 | 0.088993 | 0.088993 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20281 | 0.20281 | 0.20281 | 0.0 | 0.69 Other | | 0.01346 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974032 ave 974032 max 974032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974032 Ave neighs/atom = 487.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.35364022379, Press = -0.937869904863559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7584.5205 -7584.5205 -7667.5535 -7667.5535 321.3465 321.3465 23973.434 23973.434 1598.5297 1598.5297 44000 -7588.6977 -7588.6977 -7668.0759 -7668.0759 307.20175 307.20175 24000.213 24000.213 -809.26594 -809.26594 Loop time of 27.6104 on 1 procs for 1000 steps with 2000 atoms Performance: 3.129 ns/day, 7.670 hours/ns, 36.218 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.336 | 27.336 | 27.336 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.55 Other | | 0.01415 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975994 ave 975994 max 975994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975994 Ave neighs/atom = 487.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.364585735889, Press = 1.13025747689278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7588.6977 -7588.6977 -7668.0759 -7668.0759 307.20175 307.20175 24000.213 24000.213 -809.26594 -809.26594 45000 -7587.6855 -7587.6855 -7667.5877 -7667.5877 309.2296 309.2296 24012.5 24012.5 -1740.2637 -1740.2637 Loop time of 26.4665 on 1 procs for 1000 steps with 2000 atoms Performance: 3.265 ns/day, 7.352 hours/ns, 37.784 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.251 | 26.251 | 26.251 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06936 | 0.06936 | 0.06936 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12206 | 0.12206 | 0.12206 | 0.0 | 0.46 Other | | 0.02372 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974282 ave 974282 max 974282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974282 Ave neighs/atom = 487.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.297485864181, Press = -3.15072598868966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7587.6855 -7587.6855 -7667.5877 -7667.5877 309.2296 309.2296 24012.5 24012.5 -1740.2637 -1740.2637 46000 -7587.6952 -7587.6952 -7669.0622 -7669.0622 314.89886 314.89886 23951.616 23951.616 3042.4756 3042.4756 Loop time of 29.8625 on 1 procs for 1000 steps with 2000 atoms Performance: 2.893 ns/day, 8.295 hours/ns, 33.487 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.617 | 29.617 | 29.617 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069281 | 0.069281 | 0.069281 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16217 | 0.16217 | 0.16217 | 0.0 | 0.54 Other | | 0.01379 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973252 ave 973252 max 973252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973252 Ave neighs/atom = 486.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23992.3563385637 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0