# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.61472986638546*${_u_distance} variable latticeconst_converted equal 3.61472986638546*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61472986638546 Lattice spacing in x,y,z = 3.61473 3.61473 3.61473 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1473 36.1473 36.1473) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000467062 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_NN_Johnson_1988_Cu__MO_887933271505_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47231.0436657989 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47231.0436657989/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47231.0436657989/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47231.0436657989/(1*1*${_u_distance}) variable V0_metal equal 47231.0436657989/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47231.0436657989*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47231.0436657989 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47231.044 47231.044 3894.4604 3894.4604 1000 -13915.81 -13915.81 -14091.609 -14091.609 340.09369 340.09369 47900.303 47900.303 1999.5416 1999.5416 Loop time of 16.6722 on 1 procs for 1000 steps with 4000 atoms Performance: 5.182 ns/day, 4.631 hours/ns, 59.980 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.213 | 16.213 | 16.213 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079337 | 0.079337 | 0.079337 | 0.0 | 0.48 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.33952 | 0.33952 | 0.33952 | 0.0 | 2.04 Other | | 0.04005 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13915.81 -13915.81 -14091.609 -14091.609 340.09369 340.09369 47900.303 47900.303 1999.5416 1999.5416 2000 -13932.663 -13932.663 -14101.605 -14101.605 326.83054 326.83054 47898.715 47898.715 361.92309 361.92309 Loop time of 16.9214 on 1 procs for 1000 steps with 4000 atoms Performance: 5.106 ns/day, 4.700 hours/ns, 59.097 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.427 | 16.427 | 16.427 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076525 | 0.076525 | 0.076525 | 0.0 | 0.45 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.37892 | 0.37892 | 0.37892 | 0.0 | 2.24 Other | | 0.03942 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5183 ave 5183 max 5183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220614 ave 220614 max 220614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220614 Ave neighs/atom = 55.1535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13932.663 -13932.663 -14101.605 -14101.605 326.83054 326.83054 47898.715 47898.715 361.92309 361.92309 3000 -13914.215 -13914.215 -14089.922 -14089.922 339.91747 339.91747 47969.156 47969.156 -383.59982 -383.59982 Loop time of 17.2388 on 1 procs for 1000 steps with 4000 atoms Performance: 5.012 ns/day, 4.789 hours/ns, 58.009 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.634 | 16.634 | 16.634 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1362 | 0.1362 | 0.1362 | 0.0 | 0.79 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42864 | 0.42864 | 0.42864 | 0.0 | 2.49 Other | | 0.03956 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5200 ave 5200 max 5200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219796 ave 219796 max 219796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219796 Ave neighs/atom = 54.949 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13914.215 -13914.215 -14089.922 -14089.922 339.91747 339.91747 47969.156 47969.156 -383.59982 -383.59982 4000 -13921.86 -13921.86 -14093.578 -14093.578 332.20038 332.20038 47938.436 47938.436 -8.9162082 -8.9162082 Loop time of 17.1452 on 1 procs for 1000 steps with 4000 atoms Performance: 5.039 ns/day, 4.763 hours/ns, 58.325 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.565 | 16.565 | 16.565 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10962 | 0.10962 | 0.10962 | 0.0 | 0.64 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.37032 | 0.37032 | 0.37032 | 0.0 | 2.16 Other | | 0.09973 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5242 ave 5242 max 5242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219430 ave 219430 max 219430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219430 Ave neighs/atom = 54.8575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13921.86 -13921.86 -14093.578 -14093.578 332.20038 332.20038 47938.436 47938.436 -8.9162082 -8.9162082 5000 -13920.932 -13920.932 -14092.067 -14092.067 331.07176 331.07176 47961.39 47961.39 -443.58129 -443.58129 Loop time of 16.1966 on 1 procs for 1000 steps with 4000 atoms Performance: 5.334 ns/day, 4.499 hours/ns, 61.741 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.678 | 15.678 | 15.678 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056469 | 0.056469 | 0.056469 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42272 | 0.42272 | 0.42272 | 0.0 | 2.61 Other | | 0.0397 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5189 ave 5189 max 5189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219556 ave 219556 max 219556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219556 Ave neighs/atom = 54.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.678735342866, Press = 125.273141221783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13920.932 -13920.932 -14092.067 -14092.067 331.07176 331.07176 47961.39 47961.39 -443.58129 -443.58129 6000 -13919.684 -13919.684 -14091.01 -14091.01 331.44238 331.44238 47962.812 47962.812 -134.43737 -134.43737 Loop time of 16.3259 on 1 procs for 1000 steps with 4000 atoms Performance: 5.292 ns/day, 4.535 hours/ns, 61.252 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.845 | 15.845 | 15.845 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056438 | 0.056438 | 0.056438 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3847 | 0.3847 | 0.3847 | 0.0 | 2.36 Other | | 0.03955 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5239 ave 5239 max 5239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219686 ave 219686 max 219686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219686 Ave neighs/atom = 54.9215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.878671565368, Press = 26.8608271291643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13919.684 -13919.684 -14091.01 -14091.01 331.44238 331.44238 47962.812 47962.812 -134.43737 -134.43737 7000 -13929.951 -13929.951 -14098.276 -14098.276 325.63591 325.63591 47904.905 47904.905 715.16605 715.16605 Loop time of 16.1983 on 1 procs for 1000 steps with 4000 atoms Performance: 5.334 ns/day, 4.500 hours/ns, 61.735 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.616 | 15.616 | 15.616 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076395 | 0.076395 | 0.076395 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44577 | 0.44577 | 0.44577 | 0.0 | 2.75 Other | | 0.05977 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5165 ave 5165 max 5165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219772 ave 219772 max 219772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219772 Ave neighs/atom = 54.943 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.23690876647, Press = 7.87499934693938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13929.951 -13929.951 -14098.276 -14098.276 325.63591 325.63591 47904.905 47904.905 715.16605 715.16605 8000 -13921.751 -13921.751 -14097.449 -14097.449 339.90107 339.90107 47863.357 47863.357 2238.6977 2238.6977 Loop time of 16.4198 on 1 procs for 1000 steps with 4000 atoms Performance: 5.262 ns/day, 4.561 hours/ns, 60.902 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.889 | 15.889 | 15.889 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09703 | 0.09703 | 0.09703 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39411 | 0.39411 | 0.39411 | 0.0 | 2.40 Other | | 0.03958 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5168 ave 5168 max 5168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219880 ave 219880 max 219880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219880 Ave neighs/atom = 54.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.262856898527, Press = -2.1359487523255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13921.751 -13921.751 -14097.449 -14097.449 339.90107 339.90107 47863.357 47863.357 2238.6977 2238.6977 9000 -13927.218 -13927.218 -14097.175 -14097.175 328.79184 328.79184 47848.746 47848.746 2517.0746 2517.0746 Loop time of 16.3072 on 1 procs for 1000 steps with 4000 atoms Performance: 5.298 ns/day, 4.530 hours/ns, 61.323 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.664 | 15.664 | 15.664 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036276 | 0.036276 | 0.036276 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56779 | 0.56779 | 0.56779 | 0.0 | 3.48 Other | | 0.03952 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5219 ave 5219 max 5219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219968 ave 219968 max 219968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219968 Ave neighs/atom = 54.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.197081316332, Press = -4.00037409300569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13927.218 -13927.218 -14097.175 -14097.175 328.79184 328.79184 47848.746 47848.746 2517.0746 2517.0746 10000 -13922.19 -13922.19 -14096.103 -14096.103 336.44638 336.44638 47910.788 47910.788 877.66242 877.66242 Loop time of 15.2911 on 1 procs for 1000 steps with 4000 atoms Performance: 5.650 ns/day, 4.248 hours/ns, 65.398 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.791 | 14.791 | 14.791 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095659 | 0.095659 | 0.095659 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38539 | 0.38539 | 0.38539 | 0.0 | 2.52 Other | | 0.01944 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219914 ave 219914 max 219914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219914 Ave neighs/atom = 54.9785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.329912682968, Press = -4.39384412920248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13922.19 -13922.19 -14096.103 -14096.103 336.44638 336.44638 47910.788 47910.788 877.66242 877.66242 11000 -13927.255 -13927.255 -14098.54 -14098.54 331.36106 331.36106 47920.514 47920.514 -217.49554 -217.49554 Loop time of 15.7282 on 1 procs for 1000 steps with 4000 atoms Performance: 5.493 ns/day, 4.369 hours/ns, 63.580 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.173 | 15.173 | 15.173 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1257 | 0.1257 | 0.1257 | 0.0 | 0.80 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39073 | 0.39073 | 0.39073 | 0.0 | 2.48 Other | | 0.03914 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5209 ave 5209 max 5209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219820 ave 219820 max 219820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219820 Ave neighs/atom = 54.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.032428131614, Press = -4.05184354475809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13927.255 -13927.255 -14098.54 -14098.54 331.36106 331.36106 47920.514 47920.514 -217.49554 -217.49554 12000 -13919.053 -13919.053 -14092.398 -14092.398 335.34808 335.34808 47974.062 47974.062 -723.66668 -723.66668 Loop time of 15.2672 on 1 procs for 1000 steps with 4000 atoms Performance: 5.659 ns/day, 4.241 hours/ns, 65.500 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.509 | 14.509 | 14.509 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096456 | 0.096456 | 0.096456 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.62238 | 0.62238 | 0.62238 | 0.0 | 4.08 Other | | 0.03979 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5294 ave 5294 max 5294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219308 ave 219308 max 219308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219308 Ave neighs/atom = 54.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.906143709487, Press = -3.40070553802979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13919.053 -13919.053 -14092.398 -14092.398 335.34808 335.34808 47974.062 47974.062 -723.66668 -723.66668 13000 -13923.022 -13923.022 -14092.069 -14092.069 327.03155 327.03155 47946.86 47946.86 -188.56831 -188.56831 Loop time of 15.964 on 1 procs for 1000 steps with 4000 atoms Performance: 5.412 ns/day, 4.434 hours/ns, 62.641 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.507 | 15.507 | 15.507 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036172 | 0.036172 | 0.036172 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40151 | 0.40151 | 0.40151 | 0.0 | 2.52 Other | | 0.01946 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5185 ave 5185 max 5185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219378 ave 219378 max 219378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219378 Ave neighs/atom = 54.8445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.746048314795, Press = -1.59663109650767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13923.022 -13923.022 -14092.069 -14092.069 327.03155 327.03155 47946.86 47946.86 -188.56831 -188.56831 14000 -13912.358 -13912.358 -14084.498 -14084.498 333.01629 333.01629 47990.3 47990.3 -742.33773 -742.33773 Loop time of 15.3181 on 1 procs for 1000 steps with 4000 atoms Performance: 5.640 ns/day, 4.255 hours/ns, 65.282 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.919 | 14.919 | 14.919 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076196 | 0.076196 | 0.076196 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28324 | 0.28324 | 0.28324 | 0.0 | 1.85 Other | | 0.03962 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5179 ave 5179 max 5179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219478 ave 219478 max 219478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219478 Ave neighs/atom = 54.8695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.717986151727, Press = -4.53428949246614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13912.358 -13912.358 -14084.498 -14084.498 333.01629 333.01629 47990.3 47990.3 -742.33773 -742.33773 15000 -13919.784 -13919.784 -14090.426 -14090.426 330.11725 330.11725 48040.503 48040.503 -2489.267 -2489.267 Loop time of 14.8242 on 1 procs for 1000 steps with 4000 atoms Performance: 5.828 ns/day, 4.118 hours/ns, 67.457 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.277 | 14.277 | 14.277 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14573 | 0.14573 | 0.14573 | 0.0 | 0.98 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36159 | 0.36159 | 0.36159 | 0.0 | 2.44 Other | | 0.03939 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5159 ave 5159 max 5159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219178 ave 219178 max 219178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219178 Ave neighs/atom = 54.7945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.753659881932, Press = -4.04675446261373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13919.784 -13919.784 -14090.426 -14090.426 330.11725 330.11725 48040.503 48040.503 -2489.267 -2489.267 16000 -13917.337 -13917.337 -14090.783 -14090.783 335.54432 335.54432 48001.697 48001.697 -1728.8767 -1728.8767 Loop time of 14.0202 on 1 procs for 1000 steps with 4000 atoms Performance: 6.163 ns/day, 3.894 hours/ns, 71.326 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.61 | 13.61 | 13.61 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055532 | 0.055532 | 0.055532 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31516 | 0.31516 | 0.31516 | 0.0 | 2.25 Other | | 0.03954 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5153 ave 5153 max 5153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219344 ave 219344 max 219344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219344 Ave neighs/atom = 54.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.915821840395, Press = 0.225213669189246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13917.337 -13917.337 -14090.783 -14090.783 335.54432 335.54432 48001.697 48001.697 -1728.8767 -1728.8767 17000 -13919.598 -13919.598 -14094.164 -14094.164 337.7094 337.7094 47967.262 47967.262 -922.63068 -922.63068 Loop time of 13.8364 on 1 procs for 1000 steps with 4000 atoms Performance: 6.244 ns/day, 3.843 hours/ns, 72.273 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.379 | 13.379 | 13.379 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075888 | 0.075888 | 0.075888 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34233 | 0.34233 | 0.34233 | 0.0 | 2.47 Other | | 0.03947 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5182 ave 5182 max 5182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219358 ave 219358 max 219358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219358 Ave neighs/atom = 54.8395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.814730966219, Press = 1.25087421836556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13919.598 -13919.598 -14094.164 -14094.164 337.7094 337.7094 47967.262 47967.262 -922.63068 -922.63068 18000 -13918.056 -13918.056 -14089.027 -14089.027 330.75417 330.75417 47966.215 47966.215 -285.3179 -285.3179 Loop time of 14.1591 on 1 procs for 1000 steps with 4000 atoms Performance: 6.102 ns/day, 3.933 hours/ns, 70.626 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.662 | 13.662 | 13.662 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075871 | 0.075871 | 0.075871 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35192 | 0.35192 | 0.35192 | 0.0 | 2.49 Other | | 0.06927 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5208 ave 5208 max 5208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219772 ave 219772 max 219772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219772 Ave neighs/atom = 54.943 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.853989691534, Press = 1.95068335073841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13918.056 -13918.056 -14089.027 -14089.027 330.75417 330.75417 47966.215 47966.215 -285.3179 -285.3179 19000 -13913.641 -13913.641 -14085.863 -14085.863 333.17497 333.17497 47981.911 47981.911 -292.54105 -292.54105 Loop time of 13.7182 on 1 procs for 1000 steps with 4000 atoms Performance: 6.298 ns/day, 3.811 hours/ns, 72.896 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.289 | 13.289 | 13.289 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036007 | 0.036007 | 0.036007 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3535 | 0.3535 | 0.3535 | 0.0 | 2.58 Other | | 0.03948 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5249 ave 5249 max 5249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219352 ave 219352 max 219352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219352 Ave neighs/atom = 54.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.977520429761, Press = 2.50900737193253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13913.641 -13913.641 -14085.863 -14085.863 333.17497 333.17497 47981.911 47981.911 -292.54105 -292.54105 20000 -13919.659 -13919.659 -14091.875 -14091.875 333.1629 333.1629 47956.318 47956.318 -335.0017 -335.0017 Loop time of 12.5883 on 1 procs for 1000 steps with 4000 atoms Performance: 6.864 ns/day, 3.497 hours/ns, 79.439 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.029 | 12.029 | 12.029 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085942 | 0.085942 | 0.085942 | 0.0 | 0.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43365 | 0.43365 | 0.43365 | 0.0 | 3.44 Other | | 0.0397 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5171 ave 5171 max 5171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219356 ave 219356 max 219356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219356 Ave neighs/atom = 54.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.887491391704, Press = 3.03072818619881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13919.659 -13919.659 -14091.875 -14091.875 333.1629 333.1629 47956.318 47956.318 -335.0017 -335.0017 21000 -13919.52 -13919.52 -14093.718 -14093.718 336.99817 336.99817 47960.306 47960.306 -501.86834 -501.86834 Loop time of 12.6764 on 1 procs for 1000 steps with 4000 atoms Performance: 6.816 ns/day, 3.521 hours/ns, 78.887 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.127 | 12.127 | 12.127 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13606 | 0.13606 | 0.13606 | 0.0 | 1.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37417 | 0.37417 | 0.37417 | 0.0 | 2.95 Other | | 0.0395 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5166 ave 5166 max 5166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219454 ave 219454 max 219454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219454 Ave neighs/atom = 54.8635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.849023836021, Press = 2.77463023564082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13919.52 -13919.52 -14093.718 -14093.718 336.99817 336.99817 47960.306 47960.306 -501.86834 -501.86834 22000 -13922.148 -13922.148 -14092.984 -14092.984 330.49383 330.49383 47959.989 47959.989 -463.51329 -463.51329 Loop time of 12.1155 on 1 procs for 1000 steps with 4000 atoms Performance: 7.131 ns/day, 3.365 hours/ns, 82.539 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.708 | 11.708 | 11.708 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096062 | 0.096062 | 0.096062 | 0.0 | 0.79 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29232 | 0.29232 | 0.29232 | 0.0 | 2.41 Other | | 0.01953 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219544 ave 219544 max 219544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219544 Ave neighs/atom = 54.886 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.763910767819, Press = 5.2503500040261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13922.148 -13922.148 -14092.984 -14092.984 330.49383 330.49383 47959.989 47959.989 -463.51329 -463.51329 23000 -13918.207 -13918.207 -14094.775 -14094.775 341.58318 341.58318 47933.347 47933.347 184.39904 184.39904 Loop time of 12.1115 on 1 procs for 1000 steps with 4000 atoms Performance: 7.134 ns/day, 3.364 hours/ns, 82.566 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.613 | 11.613 | 11.613 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1156 | 0.1156 | 0.1156 | 0.0 | 0.95 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3237 | 0.3237 | 0.3237 | 0.0 | 2.67 Other | | 0.05942 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5162 ave 5162 max 5162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219606 ave 219606 max 219606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219606 Ave neighs/atom = 54.9015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.809560877893, Press = 2.80941134710993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13918.207 -13918.207 -14094.775 -14094.775 341.58318 341.58318 47933.347 47933.347 184.39904 184.39904 24000 -13922.403 -13922.403 -14094.576 -14094.576 333.08062 333.08062 47954.06 47954.06 -456.58723 -456.58723 Loop time of 12.1683 on 1 procs for 1000 steps with 4000 atoms Performance: 7.100 ns/day, 3.380 hours/ns, 82.181 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.72 | 11.72 | 11.72 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065803 | 0.065803 | 0.065803 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34283 | 0.34283 | 0.34283 | 0.0 | 2.82 Other | | 0.03964 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173 ave 5173 max 5173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219796 ave 219796 max 219796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219796 Ave neighs/atom = 54.949 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.89812658696, Press = 1.67655167906642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13922.403 -13922.403 -14094.576 -14094.576 333.08062 333.08062 47954.06 47954.06 -456.58723 -456.58723 25000 -13917.617 -13917.617 -14091.869 -14091.869 337.10163 337.10163 47992.196 47992.196 -931.06361 -931.06361 Loop time of 12.113 on 1 procs for 1000 steps with 4000 atoms Performance: 7.133 ns/day, 3.365 hours/ns, 82.556 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.545 | 11.545 | 11.545 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11614 | 0.11614 | 0.11614 | 0.0 | 0.96 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37267 | 0.37267 | 0.37267 | 0.0 | 3.08 Other | | 0.07957 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5182 ave 5182 max 5182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219560 ave 219560 max 219560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219560 Ave neighs/atom = 54.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.962530941686, Press = 0.995113599752428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13917.617 -13917.617 -14091.869 -14091.869 337.10163 337.10163 47992.196 47992.196 -931.06361 -931.06361 26000 -13926.941 -13926.941 -14097.679 -14097.679 330.30431 330.30431 47936.013 47936.013 -341.32226 -341.32226 Loop time of 11.6162 on 1 procs for 1000 steps with 4000 atoms Performance: 7.438 ns/day, 3.227 hours/ns, 86.086 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.239 | 11.239 | 11.239 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055538 | 0.055538 | 0.055538 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30263 | 0.30263 | 0.30263 | 0.0 | 2.61 Other | | 0.01945 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5175 ave 5175 max 5175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219768 ave 219768 max 219768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219768 Ave neighs/atom = 54.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.01726956825, Press = 2.11614686611907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13926.941 -13926.941 -14097.679 -14097.679 330.30431 330.30431 47936.013 47936.013 -341.32226 -341.32226 27000 -13921.871 -13921.871 -14092.252 -14092.252 329.61355 329.61355 47952.56 47952.56 -40.403376 -40.403376 Loop time of 9.33067 on 1 procs for 1000 steps with 4000 atoms Performance: 9.260 ns/day, 2.592 hours/ns, 107.173 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9828 | 8.9828 | 8.9828 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035886 | 0.035886 | 0.035886 | 0.0 | 0.38 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.27261 | 0.27261 | 0.27261 | 0.0 | 2.92 Other | | 0.03933 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5160 ave 5160 max 5160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219650 ave 219650 max 219650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219650 Ave neighs/atom = 54.9125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.923478839105, Press = 2.60040839943285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13921.871 -13921.871 -14092.252 -14092.252 329.61355 329.61355 47952.56 47952.56 -40.403376 -40.403376 28000 -13918.763 -13918.763 -14093 -14093 337.07371 337.07371 47978.544 47978.544 -1044.5452 -1044.5452 Loop time of 9.50529 on 1 procs for 1000 steps with 4000 atoms Performance: 9.090 ns/day, 2.640 hours/ns, 105.205 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1061 | 9.1061 | 9.1061 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057516 | 0.057516 | 0.057516 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28216 | 0.28216 | 0.28216 | 0.0 | 2.97 Other | | 0.05946 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5109 ave 5109 max 5109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219812 ave 219812 max 219812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219812 Ave neighs/atom = 54.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.918468193178, Press = 2.03247623896728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13918.763 -13918.763 -14093 -14093 337.07371 337.07371 47978.544 47978.544 -1044.5452 -1044.5452 29000 -13921.622 -13921.622 -14092.453 -14092.453 330.48412 330.48412 47986.061 47986.061 -1148.5871 -1148.5871 Loop time of 9.54523 on 1 procs for 1000 steps with 4000 atoms Performance: 9.052 ns/day, 2.651 hours/ns, 104.764 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.256 | 9.256 | 9.256 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045713 | 0.045713 | 0.045713 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20366 | 0.20366 | 0.20366 | 0.0 | 2.13 Other | | 0.03982 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5149 ave 5149 max 5149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219408 ave 219408 max 219408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219408 Ave neighs/atom = 54.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.931257259265, Press = 1.91709005572118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13921.622 -13921.622 -14092.453 -14092.453 330.48412 330.48412 47986.061 47986.061 -1148.5871 -1148.5871 30000 -13921.403 -13921.403 -14092.605 -14092.605 331.20105 331.20105 47970.724 47970.724 -578.63258 -578.63258 Loop time of 10.1679 on 1 procs for 1000 steps with 4000 atoms Performance: 8.497 ns/day, 2.824 hours/ns, 98.349 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8899 | 9.8899 | 9.8899 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075977 | 0.075977 | 0.075977 | 0.0 | 0.75 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16245 | 0.16245 | 0.16245 | 0.0 | 1.60 Other | | 0.03946 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5181 ave 5181 max 5181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219466 ave 219466 max 219466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219466 Ave neighs/atom = 54.8665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.999562274333, Press = 1.81601554682917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13921.403 -13921.403 -14092.605 -14092.605 331.20105 331.20105 47970.724 47970.724 -578.63258 -578.63258 31000 -13927.463 -13927.463 -14097.76 -14097.76 329.44971 329.44971 47950.17 47950.17 -466.60945 -466.60945 Loop time of 9.92782 on 1 procs for 1000 steps with 4000 atoms Performance: 8.703 ns/day, 2.758 hours/ns, 100.727 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5691 | 9.5691 | 9.5691 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055984 | 0.055984 | 0.055984 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28299 | 0.28299 | 0.28299 | 0.0 | 2.85 Other | | 0.01975 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5230 ave 5230 max 5230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219690 ave 219690 max 219690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219690 Ave neighs/atom = 54.9225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.970912092784, Press = 2.6492553419759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13927.463 -13927.463 -14097.76 -14097.76 329.44971 329.44971 47950.17 47950.17 -466.60945 -466.60945 32000 -13918.984 -13918.984 -14090.396 -14090.396 331.60682 331.60682 47956.496 47956.496 -348.78532 -348.78532 Loop time of 9.65632 on 1 procs for 1000 steps with 4000 atoms Performance: 8.948 ns/day, 2.682 hours/ns, 103.559 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1234 | 9.1234 | 9.1234 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036287 | 0.036287 | 0.036287 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43668 | 0.43668 | 0.43668 | 0.0 | 4.52 Other | | 0.0599 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5227 ave 5227 max 5227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220050 ave 220050 max 220050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220050 Ave neighs/atom = 55.0125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.931655344512, Press = 1.88623852296406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13918.984 -13918.984 -14090.396 -14090.396 331.60682 331.60682 47956.496 47956.496 -348.78532 -348.78532 33000 -13918.842 -13918.842 -14090.214 -14090.214 331.53084 331.53084 47962.636 47962.636 -306.31135 -306.31135 Loop time of 10.2175 on 1 procs for 1000 steps with 4000 atoms Performance: 8.456 ns/day, 2.838 hours/ns, 97.871 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9067 | 9.9067 | 9.9067 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036918 | 0.036918 | 0.036918 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23401 | 0.23401 | 0.23401 | 0.0 | 2.29 Other | | 0.0398 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5274 ave 5274 max 5274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219648 ave 219648 max 219648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219648 Ave neighs/atom = 54.912 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.893856294407, Press = 1.62237019797414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13918.842 -13918.842 -14090.214 -14090.214 331.53084 331.53084 47962.636 47962.636 -306.31135 -306.31135 34000 -13920.46 -13920.46 -14091.216 -14091.216 330.34034 330.34034 47919.171 47919.171 842.77166 842.77166 Loop time of 10.5241 on 1 procs for 1000 steps with 4000 atoms Performance: 8.210 ns/day, 2.923 hours/ns, 95.020 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.214 | 10.214 | 10.214 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066615 | 0.066615 | 0.066615 | 0.0 | 0.63 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.22376 | 0.22376 | 0.22376 | 0.0 | 2.13 Other | | 0.01958 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5278 ave 5278 max 5278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219520 ave 219520 max 219520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219520 Ave neighs/atom = 54.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.871770777845, Press = 2.11882170113958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13920.46 -13920.46 -14091.216 -14091.216 330.34034 330.34034 47919.171 47919.171 842.77166 842.77166 35000 -13925.602 -13925.602 -14096.164 -14096.164 329.9631 329.9631 47868.254 47868.254 2057.5922 2057.5922 Loop time of 10.9953 on 1 procs for 1000 steps with 4000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.948 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036613 | 0.036613 | 0.036613 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28491 | 0.28491 | 0.28491 | 0.0 | 2.59 Other | | 0.03972 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5262 ave 5262 max 5262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219658 ave 219658 max 219658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219658 Ave neighs/atom = 54.9145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.862043995457, Press = 2.76793058369893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13925.602 -13925.602 -14096.164 -14096.164 329.9631 329.9631 47868.254 47868.254 2057.5922 2057.5922 36000 -13928.387 -13928.387 -14100.344 -14100.344 332.66246 332.66246 47902.411 47902.411 682.22719 682.22719 Loop time of 10.1361 on 1 procs for 1000 steps with 4000 atoms Performance: 8.524 ns/day, 2.816 hours/ns, 98.657 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8387 | 9.8387 | 9.8387 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036036 | 0.036036 | 0.036036 | 0.0 | 0.36 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22186 | 0.22186 | 0.22186 | 0.0 | 2.19 Other | | 0.03948 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5208 ave 5208 max 5208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219834 ave 219834 max 219834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219834 Ave neighs/atom = 54.9585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.902090121844, Press = 1.09269050678979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13928.387 -13928.387 -14100.344 -14100.344 332.66246 332.66246 47902.411 47902.411 682.22719 682.22719 37000 -13930.584 -13930.584 -14100.078 -14100.078 327.89686 327.89686 47914.588 47914.588 242.62651 242.62651 Loop time of 12.0483 on 1 procs for 1000 steps with 4000 atoms Performance: 7.171 ns/day, 3.347 hours/ns, 82.999 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.674 | 11.674 | 11.674 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034777 | 0.034777 | 0.034777 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30033 | 0.30033 | 0.30033 | 0.0 | 2.49 Other | | 0.03908 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5105 ave 5105 max 5105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220112 ave 220112 max 220112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220112 Ave neighs/atom = 55.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.943277713586, Press = 0.915870812571689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13930.584 -13930.584 -14100.078 -14100.078 327.89686 327.89686 47914.588 47914.588 242.62651 242.62651 38000 -13919.486 -13919.486 -14092.694 -14092.694 335.0826 335.0826 47925.474 47925.474 406.40514 406.40514 Loop time of 12.0124 on 1 procs for 1000 steps with 4000 atoms Performance: 7.193 ns/day, 3.337 hours/ns, 83.247 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.688 | 11.688 | 11.688 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054652 | 0.054652 | 0.054652 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25054 | 0.25054 | 0.25054 | 0.0 | 2.09 Other | | 0.01915 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5110 ave 5110 max 5110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219762 ave 219762 max 219762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219762 Ave neighs/atom = 54.9405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.937092216675, Press = 0.248224169567409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13919.486 -13919.486 -14092.694 -14092.694 335.0826 335.0826 47925.474 47925.474 406.40514 406.40514 39000 -13918.545 -13918.545 -14094.046 -14094.046 339.51857 339.51857 47910.574 47910.574 1008.8518 1008.8518 Loop time of 11.8885 on 1 procs for 1000 steps with 4000 atoms Performance: 7.268 ns/day, 3.302 hours/ns, 84.115 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.425 | 11.425 | 11.425 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074577 | 0.074577 | 0.074577 | 0.0 | 0.63 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35037 | 0.35037 | 0.35037 | 0.0 | 2.95 Other | | 0.0388 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5139 ave 5139 max 5139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219538 ave 219538 max 219538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219538 Ave neighs/atom = 54.8845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.945185336168, Press = 1.14958040944056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13918.545 -13918.545 -14094.046 -14094.046 339.51857 339.51857 47910.574 47910.574 1008.8518 1008.8518 40000 -13928.219 -13928.219 -14097.896 -14097.896 328.25087 328.25087 47862.206 47862.206 1672.3433 1672.3433 Loop time of 12.0241 on 1 procs for 1000 steps with 4000 atoms Performance: 7.186 ns/day, 3.340 hours/ns, 83.166 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.68 | 11.68 | 11.68 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035058 | 0.035058 | 0.035058 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29026 | 0.29026 | 0.29026 | 0.0 | 2.41 Other | | 0.01913 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5221 ave 5221 max 5221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219498 ave 219498 max 219498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219498 Ave neighs/atom = 54.8745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.93018968535, Press = 1.16960167152689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13928.219 -13928.219 -14097.896 -14097.896 328.25087 328.25087 47862.206 47862.206 1672.3433 1672.3433 41000 -13923.093 -13923.093 -14096.621 -14096.621 335.70192 335.70192 47860.651 47860.651 2099.1846 2099.1846 Loop time of 12.0089 on 1 procs for 1000 steps with 4000 atoms Performance: 7.195 ns/day, 3.336 hours/ns, 83.271 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.634 | 11.634 | 11.634 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075253 | 0.075253 | 0.075253 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28026 | 0.28026 | 0.28026 | 0.0 | 2.33 Other | | 0.01926 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5229 ave 5229 max 5229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219516 ave 219516 max 219516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219516 Ave neighs/atom = 54.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.901301626947, Press = 0.945930381120805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13923.093 -13923.093 -14096.621 -14096.621 335.70192 335.70192 47860.651 47860.651 2099.1846 2099.1846 42000 -13923.32 -13923.32 -14096.705 -14096.705 335.4252 335.4252 47893.31 47893.31 1395.49 1395.49 Loop time of 12.0589 on 1 procs for 1000 steps with 4000 atoms Performance: 7.165 ns/day, 3.350 hours/ns, 82.927 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.684 | 11.684 | 11.684 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075214 | 0.075214 | 0.075214 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28055 | 0.28055 | 0.28055 | 0.0 | 2.33 Other | | 0.01919 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5180 ave 5180 max 5180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219556 ave 219556 max 219556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219556 Ave neighs/atom = 54.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.911051116335, Press = -0.358039482339892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13923.32 -13923.32 -14096.705 -14096.705 335.4252 335.4252 47893.31 47893.31 1395.49 1395.49 43000 -13919.863 -13919.863 -14092.643 -14092.643 334.25462 334.25462 47939.92 47939.92 442.06831 442.06831 Loop time of 11.9038 on 1 procs for 1000 steps with 4000 atoms Performance: 7.258 ns/day, 3.307 hours/ns, 84.007 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.55 | 11.55 | 11.55 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055055 | 0.055055 | 0.055055 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25978 | 0.25978 | 0.25978 | 0.0 | 2.18 Other | | 0.03902 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5198 ave 5198 max 5198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219878 ave 219878 max 219878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219878 Ave neighs/atom = 54.9695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.918593803608, Press = 0.476265019798617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13919.863 -13919.863 -14092.643 -14092.643 334.25462 334.25462 47939.92 47939.92 442.06831 442.06831 44000 -13921.424 -13921.424 -14092.04 -14092.04 330.0687 330.0687 47957.249 47957.249 -345.58487 -345.58487 Loop time of 11.8504 on 1 procs for 1000 steps with 4000 atoms Performance: 7.291 ns/day, 3.292 hours/ns, 84.385 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.417 | 11.417 | 11.417 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054456 | 0.054456 | 0.054456 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34965 | 0.34965 | 0.34965 | 0.0 | 2.95 Other | | 0.0292 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5105 ave 5105 max 5105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219954 ave 219954 max 219954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219954 Ave neighs/atom = 54.9885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.953700030646, Press = 0.609855062490051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13921.424 -13921.424 -14092.04 -14092.04 330.0687 330.0687 47957.249 47957.249 -345.58487 -345.58487 45000 -13919.364 -13919.364 -14089.248 -14089.248 328.6532 328.6532 47974.77 47974.77 -428.48669 -428.48669 Loop time of 11.9867 on 1 procs for 1000 steps with 4000 atoms Performance: 7.208 ns/day, 3.330 hours/ns, 83.426 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.633 | 11.633 | 11.633 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074611 | 0.074611 | 0.074611 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25986 | 0.25986 | 0.25986 | 0.0 | 2.17 Other | | 0.01903 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5167 ave 5167 max 5167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219284 ave 219284 max 219284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219284 Ave neighs/atom = 54.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.909935360571, Press = 0.9634065903466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13919.364 -13919.364 -14089.248 -14089.248 328.6532 328.6532 47974.77 47974.77 -428.48669 -428.48669 46000 -13916.754 -13916.754 -14088.605 -14088.605 332.45748 332.45748 47958.244 47958.244 -226.31036 -226.31036 Loop time of 12.0655 on 1 procs for 1000 steps with 4000 atoms Performance: 7.161 ns/day, 3.352 hours/ns, 82.881 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.571 | 11.571 | 11.571 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11549 | 0.11549 | 0.11549 | 0.0 | 0.96 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31976 | 0.31976 | 0.31976 | 0.0 | 2.65 Other | | 0.05927 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5194 ave 5194 max 5194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219518 ave 219518 max 219518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219518 Ave neighs/atom = 54.8795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.964416515109, Press = 2.2597025994296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13916.754 -13916.754 -14088.605 -14088.605 332.45748 332.45748 47958.244 47958.244 -226.31036 -226.31036 47000 -13917.248 -13917.248 -14092.73 -14092.73 339.48098 339.48098 47921.962 47921.962 789.8735 789.8735 Loop time of 11.9639 on 1 procs for 1000 steps with 4000 atoms Performance: 7.222 ns/day, 3.323 hours/ns, 83.585 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.51 | 11.51 | 11.51 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095345 | 0.095345 | 0.095345 | 0.0 | 0.80 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3393 | 0.3393 | 0.3393 | 0.0 | 2.84 Other | | 0.01909 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5192 ave 5192 max 5192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219404 ave 219404 max 219404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219404 Ave neighs/atom = 54.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.999710846097, Press = 1.23765786608628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13917.248 -13917.248 -14092.73 -14092.73 339.48098 339.48098 47921.962 47921.962 789.8735 789.8735 48000 -13925.516 -13925.516 -14095.817 -14095.817 329.4578 329.4578 47901.945 47901.945 1018.7027 1018.7027 Loop time of 12.0155 on 1 procs for 1000 steps with 4000 atoms Performance: 7.191 ns/day, 3.338 hours/ns, 83.226 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.54 | 11.54 | 11.54 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11595 | 0.11595 | 0.11595 | 0.0 | 0.96 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30003 | 0.30003 | 0.30003 | 0.0 | 2.50 Other | | 0.05924 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5241 ave 5241 max 5241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219660 ave 219660 max 219660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219660 Ave neighs/atom = 54.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.019848033287, Press = 1.29057502109209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13925.516 -13925.516 -14095.817 -14095.817 329.4578 329.4578 47901.945 47901.945 1018.7027 1018.7027 49000 -13921.397 -13921.397 -14095.823 -14095.823 337.44015 337.44015 47946.298 47946.298 -191.46613 -191.46613 Loop time of 12.0771 on 1 procs for 1000 steps with 4000 atoms Performance: 7.154 ns/day, 3.355 hours/ns, 82.801 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.702 | 11.702 | 11.702 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055506 | 0.055506 | 0.055506 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25997 | 0.25997 | 0.25997 | 0.0 | 2.15 Other | | 0.05939 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219672 ave 219672 max 219672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219672 Ave neighs/atom = 54.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.052144331753, Press = 0.547020933736751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13921.397 -13921.397 -14095.823 -14095.823 337.44015 337.44015 47946.298 47946.298 -191.46613 -191.46613 50000 -13924.315 -13924.315 -14096.925 -14096.925 333.92678 333.92678 47942.407 47942.407 -131.94236 -131.94236 Loop time of 12.1394 on 1 procs for 1000 steps with 4000 atoms Performance: 7.117 ns/day, 3.372 hours/ns, 82.377 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.683 | 11.683 | 11.683 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075319 | 0.075319 | 0.075319 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32117 | 0.32117 | 0.32117 | 0.0 | 2.65 Other | | 0.05945 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5180 ave 5180 max 5180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219666 ave 219666 max 219666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219666 Ave neighs/atom = 54.9165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.094198349487, Press = 0.476523354322133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13924.315 -13924.315 -14096.925 -14096.925 333.92678 333.92678 47942.407 47942.407 -131.94236 -131.94236 51000 -13923.474 -13923.474 -14093.099 -14093.099 328.14998 328.14998 47917.693 47917.693 783.65146 783.65146 Loop time of 11.3208 on 1 procs for 1000 steps with 4000 atoms Performance: 7.632 ns/day, 3.145 hours/ns, 88.333 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.968 | 10.968 | 10.968 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034782 | 0.034782 | 0.034782 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27881 | 0.27881 | 0.27881 | 0.0 | 2.46 Other | | 0.03891 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5179 ave 5179 max 5179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219766 ave 219766 max 219766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219766 Ave neighs/atom = 54.9415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.100058548514, Press = 0.203203941067625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13923.474 -13923.474 -14093.099 -14093.099 328.14998 328.14998 47917.693 47917.693 783.65146 783.65146 52000 -13918.984 -13918.984 -14092.167 -14092.167 335.03601 335.03601 47930.129 47930.129 436.11817 436.11817 Loop time of 10.0208 on 1 procs for 1000 steps with 4000 atoms Performance: 8.622 ns/day, 2.784 hours/ns, 99.792 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6637 | 9.6637 | 9.6637 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034656 | 0.034656 | 0.034656 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28311 | 0.28311 | 0.28311 | 0.0 | 2.83 Other | | 0.03933 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5151 ave 5151 max 5151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219470 ave 219470 max 219470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219470 Ave neighs/atom = 54.8675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.123220755826, Press = 0.313370145098656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13918.984 -13918.984 -14092.167 -14092.167 335.03601 335.03601 47930.129 47930.129 436.11817 436.11817 53000 -13919.544 -13919.544 -14091.93 -14091.93 333.49172 333.49172 47922.269 47922.269 594.39925 594.39925 Loop time of 11.9884 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.414 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.431 | 11.431 | 11.431 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096835 | 0.096835 | 0.096835 | 0.0 | 0.81 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42146 | 0.42146 | 0.42146 | 0.0 | 3.52 Other | | 0.03906 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5162 ave 5162 max 5162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219588 ave 219588 max 219588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219588 Ave neighs/atom = 54.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.091421269242, Press = 0.524651616552012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13919.544 -13919.544 -14091.93 -14091.93 333.49172 333.49172 47922.269 47922.269 594.39925 594.39925 54000 -13926.017 -13926.017 -14096.745 -14096.745 330.28587 330.28587 47896.508 47896.508 1357.1999 1357.1999 Loop time of 11.3446 on 1 procs for 1000 steps with 4000 atoms Performance: 7.616 ns/day, 3.151 hours/ns, 88.148 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.929 | 10.929 | 10.929 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075382 | 0.075382 | 0.075382 | 0.0 | 0.66 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.30128 | 0.30128 | 0.30128 | 0.0 | 2.66 Other | | 0.03914 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5240 ave 5240 max 5240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219506 ave 219506 max 219506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219506 Ave neighs/atom = 54.8765 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.089359802846, Press = 0.934633604019605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13926.017 -13926.017 -14096.745 -14096.745 330.28587 330.28587 47896.508 47896.508 1357.1999 1357.1999 55000 -13923.228 -13923.228 -14096.36 -14096.36 334.93474 334.93474 47845.035 47845.035 2501.9535 2501.9535 Loop time of 9.53727 on 1 procs for 1000 steps with 4000 atoms Performance: 9.059 ns/day, 2.649 hours/ns, 104.852 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2053 | 9.2053 | 9.2053 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07244 | 0.07244 | 0.07244 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20048 | 0.20048 | 0.20048 | 0.0 | 2.10 Other | | 0.05898 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5194 ave 5194 max 5194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219930 ave 219930 max 219930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219930 Ave neighs/atom = 54.9825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.060434358726, Press = 0.35073277677376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13923.228 -13923.228 -14096.36 -14096.36 334.93474 334.93474 47845.035 47845.035 2501.9535 2501.9535 56000 -13925.325 -13925.325 -14097.378 -14097.378 332.84809 332.84809 47867.95 47867.95 1707.4796 1707.4796 Loop time of 9.56061 on 1 procs for 1000 steps with 4000 atoms Performance: 9.037 ns/day, 2.656 hours/ns, 104.596 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2346 | 9.2346 | 9.2346 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055624 | 0.055624 | 0.055624 | 0.0 | 0.58 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23121 | 0.23121 | 0.23121 | 0.0 | 2.42 Other | | 0.03917 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5262 ave 5262 max 5262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219460 ave 219460 max 219460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219460 Ave neighs/atom = 54.865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 47943.57114792 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0