# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.9200000882148758*${_u_distance} variable latticeconst_converted equal 3.9200000882148758*1 lattice fcc ${latticeconst_converted} lattice fcc 3.92000008821488 Lattice spacing in x,y,z = 3.92 3.92 3.92 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.2 39.2 39.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000448942 secs variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pt__MO_757342646688_000 pair_coeff * * Pt mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60236.2920666355 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60236.2920666355/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60236.2920666355/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60236.2920666355/(1*1*${_u_distance}) variable V0_metal equal 60236.2920666355/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60236.2920666355*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60236.2920666355 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22938.806 -22938.806 -23080 -23080 273.15 273.15 60236.292 60236.292 2503.586 2503.586 1000 -22784.687 -22784.687 -22934.202 -22934.202 289.24702 289.24702 60553.598 60553.598 2979.3289 2979.3289 Loop time of 13.7271 on 1 procs for 1000 steps with 4000 atoms Performance: 6.294 ns/day, 3.813 hours/ns, 72.849 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.37 | 13.37 | 13.37 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079985 | 0.079985 | 0.079985 | 0.0 | 0.58 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25763 | 0.25763 | 0.25763 | 0.0 | 1.88 Other | | 0.01961 | | | 0.14 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22784.687 -22784.687 -22934.202 -22934.202 289.24702 289.24702 60553.598 60553.598 2979.3289 2979.3289 2000 -22793.99 -22793.99 -22934.095 -22934.095 271.04346 271.04346 60610.215 60610.215 453.55727 453.55727 Loop time of 18.0131 on 1 procs for 1000 steps with 4000 atoms Performance: 4.797 ns/day, 5.004 hours/ns, 55.515 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.586 | 17.586 | 17.586 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10007 | 0.10007 | 0.10007 | 0.0 | 0.56 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.25767 | 0.25767 | 0.25767 | 0.0 | 1.43 Other | | 0.0697 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407802 ave 407802 max 407802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407802 Ave neighs/atom = 101.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22793.99 -22793.99 -22934.095 -22934.095 271.04346 271.04346 60610.215 60610.215 453.55727 453.55727 3000 -22794.271 -22794.271 -22940.979 -22940.979 283.81666 283.81666 60587.883 60587.883 866.39591 866.39591 Loop time of 18.4606 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.169 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.983 | 17.983 | 17.983 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099459 | 0.099459 | 0.099459 | 0.0 | 0.54 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35752 | 0.35752 | 0.35752 | 0.0 | 1.94 Other | | 0.02055 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405500 ave 405500 max 405500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405500 Ave neighs/atom = 101.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22794.271 -22794.271 -22940.979 -22940.979 283.81666 283.81666 60587.883 60587.883 866.39591 866.39591 4000 -22786.771 -22786.771 -22931.742 -22931.742 280.45653 280.45653 60642.476 60642.476 -519.46544 -519.46544 Loop time of 17.5965 on 1 procs for 1000 steps with 4000 atoms Performance: 4.910 ns/day, 4.888 hours/ns, 56.829 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.078 | 17.078 | 17.078 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14053 | 0.14053 | 0.14053 | 0.0 | 0.80 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.33869 | 0.33869 | 0.33869 | 0.0 | 1.92 Other | | 0.0397 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405720 ave 405720 max 405720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405720 Ave neighs/atom = 101.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22786.771 -22786.771 -22931.742 -22931.742 280.45653 280.45653 60642.476 60642.476 -519.46544 -519.46544 5000 -22795.813 -22795.813 -22938.237 -22938.237 275.52946 275.52946 60603.944 60603.944 455.16951 455.16951 Loop time of 18.0013 on 1 procs for 1000 steps with 4000 atoms Performance: 4.800 ns/day, 5.000 hours/ns, 55.551 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.583 | 17.583 | 17.583 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 0.67 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27883 | 0.27883 | 0.27883 | 0.0 | 1.55 Other | | 0.01963 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404520 ave 404520 max 404520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404520 Ave neighs/atom = 101.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 267.8662851047, Press = 16.4135358979388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22795.813 -22795.813 -22938.237 -22938.237 275.52946 275.52946 60603.944 60603.944 455.16951 455.16951 6000 -22790.914 -22790.914 -22932.549 -22932.549 274.00137 274.00137 60652.39 60652.39 -1294.1879 -1294.1879 Loop time of 18.2997 on 1 procs for 1000 steps with 4000 atoms Performance: 4.721 ns/day, 5.083 hours/ns, 54.646 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.914 | 17.914 | 17.914 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080231 | 0.080231 | 0.080231 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28551 | 0.28551 | 0.28551 | 0.0 | 1.56 Other | | 0.02005 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405088 ave 405088 max 405088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405088 Ave neighs/atom = 101.272 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.552259334127, Press = 9.45922978227734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22790.914 -22790.914 -22932.549 -22932.549 274.00137 274.00137 60652.39 60652.39 -1294.1879 -1294.1879 7000 -22795.52 -22795.52 -22934.187 -22934.187 268.26079 268.26079 60676.015 60676.015 -2504.4816 -2504.4816 Loop time of 17.9625 on 1 procs for 1000 steps with 4000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.671 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.418 | 17.418 | 17.418 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08038 | 0.08038 | 0.08038 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44397 | 0.44397 | 0.44397 | 0.0 | 2.47 Other | | 0.01987 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404904 ave 404904 max 404904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404904 Ave neighs/atom = 101.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.142113530372, Press = -24.5750470821852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22795.52 -22795.52 -22934.187 -22934.187 268.26079 268.26079 60676.015 60676.015 -2504.4816 -2504.4816 8000 -22792.115 -22792.115 -22930.502 -22930.502 267.71927 267.71927 60593.591 60593.591 1643.5845 1643.5845 Loop time of 17.7511 on 1 procs for 1000 steps with 4000 atoms Performance: 4.867 ns/day, 4.931 hours/ns, 56.334 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.274 | 17.274 | 17.274 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10048 | 0.10048 | 0.10048 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35721 | 0.35721 | 0.35721 | 0.0 | 2.01 Other | | 0.01981 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403586 ave 403586 max 403586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403586 Ave neighs/atom = 100.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.058811445881, Press = -4.33041115779928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22792.115 -22792.115 -22930.502 -22930.502 267.71927 267.71927 60593.591 60593.591 1643.5845 1643.5845 9000 -22795.977 -22795.977 -22936.949 -22936.949 272.71897 272.71897 60614.37 60614.37 117.60012 117.60012 Loop time of 18.7748 on 1 procs for 1000 steps with 4000 atoms Performance: 4.602 ns/day, 5.215 hours/ns, 53.263 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.273 | 18.273 | 18.273 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15999 | 0.15999 | 0.15999 | 0.0 | 0.85 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30221 | 0.30221 | 0.30221 | 0.0 | 1.61 Other | | 0.03974 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406362 ave 406362 max 406362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406362 Ave neighs/atom = 101.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.442708147215, Press = 4.31853283265853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22795.977 -22795.977 -22936.949 -22936.949 272.71897 272.71897 60614.37 60614.37 117.60012 117.60012 10000 -22794.648 -22794.648 -22934.716 -22934.716 270.97098 270.97098 60629.185 60629.185 -404.87838 -404.87838 Loop time of 18.0398 on 1 procs for 1000 steps with 4000 atoms Performance: 4.789 ns/day, 5.011 hours/ns, 55.433 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.606 | 17.606 | 17.606 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039608 | 0.039608 | 0.039608 | 0.0 | 0.22 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.35431 | 0.35431 | 0.35431 | 0.0 | 1.96 Other | | 0.03957 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405186 ave 405186 max 405186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405186 Ave neighs/atom = 101.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.121831393345, Press = -0.382837907624493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22794.648 -22794.648 -22934.716 -22934.716 270.97098 270.97098 60629.185 60629.185 -404.87838 -404.87838 11000 -22789.943 -22789.943 -22930.364 -22930.364 271.6525 271.6525 60629.78 60629.78 76.820162 76.820162 Loop time of 15.6472 on 1 procs for 1000 steps with 4000 atoms Performance: 5.522 ns/day, 4.346 hours/ns, 63.909 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.259 | 15.259 | 15.259 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080378 | 0.080378 | 0.080378 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26833 | 0.26833 | 0.26833 | 0.0 | 1.71 Other | | 0.03953 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405226 ave 405226 max 405226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405226 Ave neighs/atom = 101.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.2730569681, Press = -3.28203002503371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22789.943 -22789.943 -22930.364 -22930.364 271.6525 271.6525 60629.78 60629.78 76.820162 76.820162 12000 -22796.392 -22796.392 -22939.489 -22939.489 276.83106 276.83106 60586.067 60586.067 1171.7895 1171.7895 Loop time of 17.5559 on 1 procs for 1000 steps with 4000 atoms Performance: 4.921 ns/day, 4.877 hours/ns, 56.961 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.083 | 17.083 | 17.083 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060298 | 0.060298 | 0.060298 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36304 | 0.36304 | 0.36304 | 0.0 | 2.07 Other | | 0.04961 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405366 ave 405366 max 405366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405366 Ave neighs/atom = 101.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.386758802657, Press = 2.05460600465045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22796.392 -22796.392 -22939.489 -22939.489 276.83106 276.83106 60586.067 60586.067 1171.7895 1171.7895 13000 -22793.039 -22793.039 -22935.014 -22935.014 274.66018 274.66018 60634.087 60634.087 -627.19322 -627.19322 Loop time of 17.7835 on 1 procs for 1000 steps with 4000 atoms Performance: 4.858 ns/day, 4.940 hours/ns, 56.232 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.31 | 17.31 | 17.31 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17069 | 0.17069 | 0.17069 | 0.0 | 0.96 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26266 | 0.26266 | 0.26266 | 0.0 | 1.48 Other | | 0.03989 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405392 ave 405392 max 405392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405392 Ave neighs/atom = 101.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.393856267262, Press = 2.45619599104196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22793.039 -22793.039 -22935.014 -22935.014 274.66018 274.66018 60634.087 60634.087 -627.19322 -627.19322 14000 -22793.576 -22793.576 -22937.593 -22937.593 278.61025 278.61025 60658.797 60658.797 -1932.1049 -1932.1049 Loop time of 19.3114 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.364 hours/ns, 51.783 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.668 | 18.668 | 18.668 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48343 | 0.48343 | 0.48343 | 0.0 | 2.50 Other | | 0.03972 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405310 ave 405310 max 405310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405310 Ave neighs/atom = 101.328 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.41346123192, Press = -3.52250155607587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22793.576 -22793.576 -22937.593 -22937.593 278.61025 278.61025 60658.797 60658.797 -1932.1049 -1932.1049 15000 -22800.631 -22800.631 -22938.639 -22938.639 266.98461 266.98461 60589.186 60589.186 1011.5251 1011.5251 Loop time of 21.8968 on 1 procs for 1000 steps with 4000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.669 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.259 | 21.259 | 21.259 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11077 | 0.11077 | 0.11077 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4868 | 0.4868 | 0.4868 | 0.0 | 2.22 Other | | 0.03996 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404020 ave 404020 max 404020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404020 Ave neighs/atom = 101.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.342264094675, Press = -1.75180038171445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22800.631 -22800.631 -22938.639 -22938.639 266.98461 266.98461 60589.186 60589.186 1011.5251 1011.5251 16000 -22791.219 -22791.219 -22934.181 -22934.181 276.56949 276.56949 60623.468 60623.468 41.664912 41.664912 Loop time of 21.5597 on 1 procs for 1000 steps with 4000 atoms Performance: 4.007 ns/day, 5.989 hours/ns, 46.383 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.045 | 21.045 | 21.045 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.70 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34513 | 0.34513 | 0.34513 | 0.0 | 1.60 Other | | 0.01981 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405586 ave 405586 max 405586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405586 Ave neighs/atom = 101.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.288238081633, Press = 1.48932068407349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22791.219 -22791.219 -22934.181 -22934.181 276.56949 276.56949 60623.468 60623.468 41.664912 41.664912 17000 -22793.27 -22793.27 -22934.49 -22934.49 273.20055 273.20055 60640.884 60640.884 -834.24824 -834.24824 Loop time of 20.6189 on 1 procs for 1000 steps with 4000 atoms Performance: 4.190 ns/day, 5.727 hours/ns, 48.499 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.114 | 20.114 | 20.114 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060954 | 0.060954 | 0.060954 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40443 | 0.40443 | 0.40443 | 0.0 | 1.96 Other | | 0.0397 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405058 ave 405058 max 405058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405058 Ave neighs/atom = 101.264 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.355267499682, Press = -1.25832080083295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22793.27 -22793.27 -22934.49 -22934.49 273.20055 273.20055 60640.884 60640.884 -834.24824 -834.24824 18000 -22795.393 -22795.393 -22937.092 -22937.092 274.12637 274.12637 60612.718 60612.718 187.37743 187.37743 Loop time of 21.2407 on 1 procs for 1000 steps with 4000 atoms Performance: 4.068 ns/day, 5.900 hours/ns, 47.079 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.66 | 20.66 | 20.66 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20049 | 0.20049 | 0.20049 | 0.0 | 0.94 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35035 | 0.35035 | 0.35035 | 0.0 | 1.65 Other | | 0.02986 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404690 ave 404690 max 404690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404690 Ave neighs/atom = 101.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.406048521778, Press = 0.080963830553916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22795.393 -22795.393 -22937.092 -22937.092 274.12637 274.12637 60612.718 60612.718 187.37743 187.37743 19000 -22786.859 -22786.859 -22930.37 -22930.37 277.63253 277.63253 60639.575 60639.575 -369.67096 -369.67096 Loop time of 21.687 on 1 procs for 1000 steps with 4000 atoms Performance: 3.984 ns/day, 6.024 hours/ns, 46.111 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.103 | 21.103 | 21.103 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060024 | 0.060024 | 0.060024 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5046 | 0.5046 | 0.5046 | 0.0 | 2.33 Other | | 0.01966 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404918 ave 404918 max 404918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404918 Ave neighs/atom = 101.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.434566588556, Press = 0.434356187807833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22786.859 -22786.859 -22930.37 -22930.37 277.63253 277.63253 60639.575 60639.575 -369.67096 -369.67096 20000 -22791.888 -22791.888 -22932.561 -22932.561 272.14101 272.14101 60646.74 60646.74 -979.3247 -979.3247 Loop time of 20.213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.274 ns/day, 5.615 hours/ns, 49.473 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.827 | 19.827 | 19.827 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04947 | 0.04947 | 0.04947 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31658 | 0.31658 | 0.31658 | 0.0 | 1.57 Other | | 0.02003 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405258 ave 405258 max 405258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405258 Ave neighs/atom = 101.314 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.495506404486, Press = -1.84801445529721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22791.888 -22791.888 -22932.561 -22932.561 272.14101 272.14101 60646.74 60646.74 -979.3247 -979.3247 21000 -22796.41 -22796.41 -22936.505 -22936.505 271.02437 271.02437 60567.416 60567.416 2256.6437 2256.6437 Loop time of 21.6515 on 1 procs for 1000 steps with 4000 atoms Performance: 3.990 ns/day, 6.014 hours/ns, 46.186 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.096 | 21.096 | 21.096 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08017 | 0.08017 | 0.08017 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43563 | 0.43563 | 0.43563 | 0.0 | 2.01 Other | | 0.03996 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404888 ave 404888 max 404888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404888 Ave neighs/atom = 101.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.409936919061, Press = -0.860838488534969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22796.41 -22796.41 -22936.505 -22936.505 271.02437 271.02437 60567.416 60567.416 2256.6437 2256.6437 22000 -22793.063 -22793.063 -22933.794 -22933.794 272.25467 272.25467 60618.95 60618.95 142.41759 142.41759 Loop time of 21.5713 on 1 procs for 1000 steps with 4000 atoms Performance: 4.005 ns/day, 5.992 hours/ns, 46.358 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.949 | 20.949 | 20.949 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16031 | 0.16031 | 0.16031 | 0.0 | 0.74 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40226 | 0.40226 | 0.40226 | 0.0 | 1.86 Other | | 0.06005 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406520 ave 406520 max 406520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406520 Ave neighs/atom = 101.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.368180395392, Press = 1.87807477447379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22793.063 -22793.063 -22933.794 -22933.794 272.25467 272.25467 60618.95 60618.95 142.41759 142.41759 23000 -22797.016 -22797.016 -22936.709 -22936.709 270.24567 270.24567 60656.55 60656.55 -1871.181 -1871.181 Loop time of 20.4907 on 1 procs for 1000 steps with 4000 atoms Performance: 4.217 ns/day, 5.692 hours/ns, 48.803 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.892 | 19.892 | 19.892 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12944 | 0.12944 | 0.12944 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42974 | 0.42974 | 0.42974 | 0.0 | 2.10 Other | | 0.03971 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405630 ave 405630 max 405630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405630 Ave neighs/atom = 101.407 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.399637522726, Press = -0.592775071778772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22797.016 -22797.016 -22936.709 -22936.709 270.24567 270.24567 60656.55 60656.55 -1871.181 -1871.181 24000 -22798.235 -22798.235 -22937.741 -22937.741 269.88493 269.88493 60609.097 60609.097 251.92723 251.92723 Loop time of 19.1652 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.178 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.648 | 18.648 | 18.648 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13026 | 0.13026 | 0.13026 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31851 | 0.31851 | 0.31851 | 0.0 | 1.66 Other | | 0.0686 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403972 ave 403972 max 403972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403972 Ave neighs/atom = 100.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.400503886358, Press = -1.3520135601384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22798.235 -22798.235 -22937.741 -22937.741 269.88493 269.88493 60609.097 60609.097 251.92723 251.92723 25000 -22797.592 -22797.592 -22935.73 -22935.73 267.23726 267.23726 60605.515 60605.515 527.71135 527.71135 Loop time of 20.5318 on 1 procs for 1000 steps with 4000 atoms Performance: 4.208 ns/day, 5.703 hours/ns, 48.705 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.046 | 20.046 | 20.046 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058505 | 0.058505 | 0.058505 | 0.0 | 0.28 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36736 | 0.36736 | 0.36736 | 0.0 | 1.79 Other | | 0.05983 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405398 ave 405398 max 405398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405398 Ave neighs/atom = 101.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.435873086814, Press = 0.268182293323034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22797.592 -22797.592 -22935.73 -22935.73 267.23726 267.23726 60605.515 60605.515 527.71135 527.71135 26000 -22793.034 -22793.034 -22936.017 -22936.017 276.61059 276.61059 60640.624 60640.624 -1007.906 -1007.906 Loop time of 20.8652 on 1 procs for 1000 steps with 4000 atoms Performance: 4.141 ns/day, 5.796 hours/ns, 47.927 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.289 | 20.289 | 20.289 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080635 | 0.080635 | 0.080635 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41491 | 0.41491 | 0.41491 | 0.0 | 1.99 Other | | 0.08017 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405648 ave 405648 max 405648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405648 Ave neighs/atom = 101.412 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.427474623748, Press = -0.0972093034055345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22793.034 -22793.034 -22936.017 -22936.017 276.61059 276.61059 60640.624 60640.624 -1007.906 -1007.906 27000 -22793.919 -22793.919 -22936.075 -22936.075 275.01013 275.01013 60632.692 60632.692 -695.15316 -695.15316 Loop time of 19.7397 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.483 hours/ns, 50.659 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.017 | 19.017 | 19.017 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12008 | 0.12008 | 0.12008 | 0.0 | 0.61 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.56301 | 0.56301 | 0.56301 | 0.0 | 2.85 Other | | 0.03954 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404806 ave 404806 max 404806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404806 Ave neighs/atom = 101.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.483145728804, Press = -1.59277671887138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22793.919 -22793.919 -22936.075 -22936.075 275.01013 275.01013 60632.692 60632.692 -695.15316 -695.15316 28000 -22793.968 -22793.968 -22936.055 -22936.055 274.87754 274.87754 60581.205 60581.205 1674.4023 1674.4023 Loop time of 19.126 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.313 hours/ns, 52.285 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.603 | 18.603 | 18.603 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040166 | 0.040166 | 0.040166 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40312 | 0.40312 | 0.40312 | 0.0 | 2.11 Other | | 0.07979 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405028 ave 405028 max 405028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405028 Ave neighs/atom = 101.257 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.491918932932, Press = -0.753336501477582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22793.968 -22793.968 -22936.055 -22936.055 274.87754 274.87754 60581.205 60581.205 1674.4023 1674.4023 29000 -22791.653 -22791.653 -22934.492 -22934.492 276.33211 276.33211 60617.213 60617.213 204.54265 204.54265 Loop time of 19.3039 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.803 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.721 | 18.721 | 18.721 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080153 | 0.080153 | 0.080153 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4432 | 0.4432 | 0.4432 | 0.0 | 2.30 Other | | 0.05996 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406214 ave 406214 max 406214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406214 Ave neighs/atom = 101.553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.553711840241, Press = 1.64773841319352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22791.653 -22791.653 -22934.492 -22934.492 276.33211 276.33211 60617.213 60617.213 204.54265 204.54265 30000 -22796.972 -22796.972 -22939.072 -22939.072 274.90187 274.90187 60630.059 60630.059 -872.42448 -872.42448 Loop time of 19.6831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.390 ns/day, 5.468 hours/ns, 50.805 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.139 | 19.139 | 19.139 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12018 | 0.12018 | 0.12018 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38412 | 0.38412 | 0.38412 | 0.0 | 1.95 Other | | 0.03992 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405506 ave 405506 max 405506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405506 Ave neighs/atom = 101.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.569411592247, Press = -0.141919114609445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22796.972 -22796.972 -22939.072 -22939.072 274.90187 274.90187 60630.059 60630.059 -872.42448 -872.42448 31000 -22799.474 -22799.474 -22938.04 -22938.04 268.06545 268.06545 60608.39 60608.39 158.99742 158.99742 Loop time of 18.1892 on 1 procs for 1000 steps with 4000 atoms Performance: 4.750 ns/day, 5.053 hours/ns, 54.978 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.656 | 17.656 | 17.656 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12016 | 0.12016 | 0.12016 | 0.0 | 0.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35337 | 0.35337 | 0.35337 | 0.0 | 1.94 Other | | 0.05964 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404460 ave 404460 max 404460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404460 Ave neighs/atom = 101.115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.560672206418, Press = 0.232434228023708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22799.474 -22799.474 -22938.04 -22938.04 268.06545 268.06545 60608.39 60608.39 158.99742 158.99742 32000 -22792.963 -22792.963 -22933.589 -22933.589 272.04936 272.04936 60622.934 60622.934 -31.60305 -31.60305 Loop time of 19.1876 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.117 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.672 | 18.672 | 18.672 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12005 | 0.12005 | 0.12005 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29618 | 0.29618 | 0.29618 | 0.0 | 1.54 Other | | 0.09974 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405216 ave 405216 max 405216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405216 Ave neighs/atom = 101.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.540392154437, Press = -0.297119997397329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22792.963 -22792.963 -22933.589 -22933.589 272.04936 272.04936 60622.934 60622.934 -31.60305 -31.60305 33000 -22798.896 -22798.896 -22938.3 -22938.3 269.68529 269.68529 60604.793 60604.793 347.29821 347.29821 Loop time of 17.2956 on 1 procs for 1000 steps with 4000 atoms Performance: 4.995 ns/day, 4.804 hours/ns, 57.818 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.843 | 16.843 | 16.843 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059967 | 0.059967 | 0.059967 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31312 | 0.31312 | 0.31312 | 0.0 | 1.81 Other | | 0.07947 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405496 ave 405496 max 405496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405496 Ave neighs/atom = 101.374 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.490466748555, Press = -0.47597288320634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22798.896 -22798.896 -22938.3 -22938.3 269.68529 269.68529 60604.793 60604.793 347.29821 347.29821 34000 -22795.625 -22795.625 -22935.786 -22935.786 271.15086 271.15086 60590.171 60590.171 1311.0086 1311.0086 Loop time of 17.3743 on 1 procs for 1000 steps with 4000 atoms Performance: 4.973 ns/day, 4.826 hours/ns, 57.556 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.031 | 17.031 | 17.031 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060424 | 0.060424 | 0.060424 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22337 | 0.22337 | 0.22337 | 0.0 | 1.29 Other | | 0.05975 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405710 ave 405710 max 405710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405710 Ave neighs/atom = 101.427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.464995092509, Press = -0.0646343263964251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22795.625 -22795.625 -22935.786 -22935.786 271.15086 271.15086 60590.171 60590.171 1311.0086 1311.0086 35000 -22793.531 -22793.531 -22933.512 -22933.512 270.80261 270.80261 60633.824 60633.824 -475.16511 -475.16511 Loop time of 18.178 on 1 procs for 1000 steps with 4000 atoms Performance: 4.753 ns/day, 5.049 hours/ns, 55.011 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.534 | 17.534 | 17.534 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14051 | 0.14051 | 0.14051 | 0.0 | 0.77 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.46392 | 0.46392 | 0.46392 | 0.0 | 2.55 Other | | 0.04006 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406280 ave 406280 max 406280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406280 Ave neighs/atom = 101.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.457997950808, Press = 0.775452989040913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22793.531 -22793.531 -22933.512 -22933.512 270.80261 270.80261 60633.824 60633.824 -475.16511 -475.16511 36000 -22792.704 -22792.704 -22933.29 -22933.29 271.97212 271.97212 60673.454 60673.454 -2272.6768 -2272.6768 Loop time of 17.1996 on 1 procs for 1000 steps with 4000 atoms Performance: 5.023 ns/day, 4.778 hours/ns, 58.141 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.723 | 16.723 | 16.723 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080614 | 0.080614 | 0.080614 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37527 | 0.37527 | 0.37527 | 0.0 | 2.18 Other | | 0.02018 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404932 ave 404932 max 404932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404932 Ave neighs/atom = 101.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.448132997138, Press = -0.639840068980501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22792.704 -22792.704 -22933.29 -22933.29 271.97212 271.97212 60673.454 60673.454 -2272.6768 -2272.6768 37000 -22790.997 -22790.997 -22932.151 -22932.151 273.07191 273.07191 60610.539 60610.539 754.16377 754.16377 Loop time of 18.6037 on 1 procs for 1000 steps with 4000 atoms Performance: 4.644 ns/day, 5.168 hours/ns, 53.753 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.857 | 17.857 | 17.857 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14091 | 0.14091 | 0.14091 | 0.0 | 0.76 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.5359 | 0.5359 | 0.5359 | 0.0 | 2.88 Other | | 0.06983 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404200 ave 404200 max 404200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404200 Ave neighs/atom = 101.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.440779532052, Press = -0.521247050183327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22790.997 -22790.997 -22932.151 -22932.151 273.07191 273.07191 60610.539 60610.539 754.16377 754.16377 38000 -22794.208 -22794.208 -22937.487 -22937.487 277.18313 277.18313 60620.408 60620.408 -204.9469 -204.9469 Loop time of 17.8741 on 1 procs for 1000 steps with 4000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.947 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.342 | 17.342 | 17.342 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41276 | 0.41276 | 0.41276 | 0.0 | 2.31 Other | | 0.01948 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405680 ave 405680 max 405680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405680 Ave neighs/atom = 101.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.438241473564, Press = -0.104766432654758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22794.208 -22794.208 -22937.487 -22937.487 277.18313 277.18313 60620.408 60620.408 -204.9469 -204.9469 39000 -22792.611 -22792.611 -22934.049 -22934.049 273.62299 273.62299 60631.754 60631.754 -391.88718 -391.88718 Loop time of 18.4072 on 1 procs for 1000 steps with 4000 atoms Performance: 4.694 ns/day, 5.113 hours/ns, 54.327 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.927 | 17.927 | 17.927 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041162 | 0.041162 | 0.041162 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39874 | 0.39874 | 0.39874 | 0.0 | 2.17 Other | | 0.03985 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404842 ave 404842 max 404842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404842 Ave neighs/atom = 101.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.445487232505, Press = -0.675158999542903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22792.611 -22792.611 -22934.049 -22934.049 273.62299 273.62299 60631.754 60631.754 -391.88718 -391.88718 40000 -22799.662 -22799.662 -22937.232 -22937.232 266.13755 266.13755 60612.364 60612.364 84.46704 84.46704 Loop time of 18.3391 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.094 hours/ns, 54.528 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.66 | 17.66 | 17.66 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17442 | 0.17442 | 0.17442 | 0.0 | 0.95 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.44445 | 0.44445 | 0.44445 | 0.0 | 2.42 Other | | 0.05992 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404822 ave 404822 max 404822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404822 Ave neighs/atom = 101.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.409026526961, Press = -0.517861152057882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22799.662 -22799.662 -22937.232 -22937.232 266.13755 266.13755 60612.364 60612.364 84.46704 84.46704 41000 -22794.239 -22794.239 -22934.42 -22934.42 271.18908 271.18908 60591.777 60591.777 1255.3112 1255.3112 Loop time of 17.9648 on 1 procs for 1000 steps with 4000 atoms Performance: 4.809 ns/day, 4.990 hours/ns, 55.664 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.422 | 17.422 | 17.422 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080492 | 0.080492 | 0.080492 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40302 | 0.40302 | 0.40302 | 0.0 | 2.24 Other | | 0.05975 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405264 ave 405264 max 405264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405264 Ave neighs/atom = 101.316 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.351648062103, Press = 0.583887487743411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22794.239 -22794.239 -22934.42 -22934.42 271.18908 271.18908 60591.777 60591.777 1255.3112 1255.3112 42000 -22794.166 -22794.166 -22934.714 -22934.714 271.89834 271.89834 60677.528 60677.528 -2616.2299 -2616.2299 Loop time of 17.3942 on 1 procs for 1000 steps with 4000 atoms Performance: 4.967 ns/day, 4.832 hours/ns, 57.490 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.952 | 16.952 | 16.952 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099775 | 0.099775 | 0.099775 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32245 | 0.32245 | 0.32245 | 0.0 | 1.85 Other | | 0.01966 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405976 ave 405976 max 405976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405976 Ave neighs/atom = 101.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.364948563707, Press = 0.126160962361166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22794.166 -22794.166 -22934.714 -22934.714 271.89834 271.89834 60677.528 60677.528 -2616.2299 -2616.2299 43000 -22791.358 -22791.358 -22934.215 -22934.215 276.36668 276.36668 60644.218 60644.218 -1011.5133 -1011.5133 Loop time of 16.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 5.260 ns/day, 4.563 hours/ns, 60.881 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.951 | 15.951 | 15.951 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062166 | 0.062166 | 0.062166 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39252 | 0.39252 | 0.39252 | 0.0 | 2.39 Other | | 0.01987 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403960 ave 403960 max 403960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403960 Ave neighs/atom = 100.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.409915025082, Press = -1.22708595940744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22791.358 -22791.358 -22934.215 -22934.215 276.36668 276.36668 60644.218 60644.218 -1011.5133 -1011.5133 44000 -22792.763 -22792.763 -22936.326 -22936.326 277.73259 277.73259 60584.134 60584.134 1479.3607 1479.3607 Loop time of 16.0827 on 1 procs for 1000 steps with 4000 atoms Performance: 5.372 ns/day, 4.467 hours/ns, 62.178 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.521 | 15.521 | 15.521 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060053 | 0.060053 | 0.060053 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44163 | 0.44163 | 0.44163 | 0.0 | 2.75 Other | | 0.05957 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404872 ave 404872 max 404872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404872 Ave neighs/atom = 101.218 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.392859944949, Press = -0.277723716710535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22792.763 -22792.763 -22936.326 -22936.326 277.73259 277.73259 60584.134 60584.134 1479.3607 1479.3607 45000 -22802.745 -22802.745 -22939.707 -22939.707 264.96262 264.96262 60610.336 60610.336 -129.66382 -129.66382 Loop time of 15.6638 on 1 procs for 1000 steps with 4000 atoms Performance: 5.516 ns/day, 4.351 hours/ns, 63.842 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.342 | 15.342 | 15.342 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0602 | 0.0602 | 0.0602 | 0.0 | 0.38 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.20201 | 0.20201 | 0.20201 | 0.0 | 1.29 Other | | 0.05938 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406228 ave 406228 max 406228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406228 Ave neighs/atom = 101.557 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.355835139074, Press = 0.255251569784256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22802.745 -22802.745 -22939.707 -22939.707 264.96262 264.96262 60610.336 60610.336 -129.66382 -129.66382 46000 -22795.472 -22795.472 -22935.724 -22935.724 271.32784 271.32784 60661.292 60661.292 -2012.028 -2012.028 Loop time of 15.9918 on 1 procs for 1000 steps with 4000 atoms Performance: 5.403 ns/day, 4.442 hours/ns, 62.532 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.615 | 15.615 | 15.615 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040317 | 0.040317 | 0.040317 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31667 | 0.31667 | 0.31667 | 0.0 | 1.98 Other | | 0.01955 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405014 ave 405014 max 405014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405014 Ave neighs/atom = 101.254 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.292222135334, Press = -0.420486186440281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22795.472 -22795.472 -22935.724 -22935.724 271.32784 271.32784 60661.292 60661.292 -2012.028 -2012.028 47000 -22792.239 -22792.239 -22935.213 -22935.213 276.59164 276.59164 60607.852 60607.852 491.58592 491.58592 Loop time of 14.5424 on 1 procs for 1000 steps with 4000 atoms Performance: 5.941 ns/day, 4.040 hours/ns, 68.765 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.091 | 14.091 | 14.091 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059846 | 0.059846 | 0.059846 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35199 | 0.35199 | 0.35199 | 0.0 | 2.42 Other | | 0.03962 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403994 ave 403994 max 403994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403994 Ave neighs/atom = 100.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.320585165366, Press = -1.18832061616622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22792.239 -22792.239 -22935.213 -22935.213 276.59164 276.59164 60607.852 60607.852 491.58592 491.58592 48000 -22794.716 -22794.716 -22936.366 -22936.366 274.03267 274.03267 60525.299 60525.299 4155.3607 4155.3607 Loop time of 14.3806 on 1 procs for 1000 steps with 4000 atoms Performance: 6.008 ns/day, 3.995 hours/ns, 69.538 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.005 | 14.005 | 14.005 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060048 | 0.060048 | 0.060048 | 0.0 | 0.42 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.27535 | 0.27535 | 0.27535 | 0.0 | 1.91 Other | | 0.03969 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405792 ave 405792 max 405792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405792 Ave neighs/atom = 101.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.296847020514, Press = 0.444349155603137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22794.716 -22794.716 -22936.366 -22936.366 274.03267 274.03267 60525.299 60525.299 4155.3607 4155.3607 49000 -22793.674 -22793.674 -22936.31 -22936.31 275.93942 275.93942 60623.329 60623.329 -315.42624 -315.42624 Loop time of 15.1627 on 1 procs for 1000 steps with 4000 atoms Performance: 5.698 ns/day, 4.212 hours/ns, 65.951 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.801 | 14.801 | 14.801 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079664 | 0.079664 | 0.079664 | 0.0 | 0.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26192 | 0.26192 | 0.26192 | 0.0 | 1.73 Other | | 0.01975 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407706 ave 407706 max 407706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407706 Ave neighs/atom = 101.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.322005656357, Press = 0.590371118870462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22793.674 -22793.674 -22936.31 -22936.31 275.93942 275.93942 60623.329 60623.329 -315.42624 -315.42624 50000 -22797.871 -22797.871 -22937.038 -22937.038 269.22853 269.22853 60642.798 60642.798 -1281.3781 -1281.3781 Loop time of 15.2993 on 1 procs for 1000 steps with 4000 atoms Performance: 5.647 ns/day, 4.250 hours/ns, 65.362 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.816 | 14.816 | 14.816 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10022 | 0.10022 | 0.10022 | 0.0 | 0.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36362 | 0.36362 | 0.36362 | 0.0 | 2.38 Other | | 0.01967 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405344 ave 405344 max 405344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405344 Ave neighs/atom = 101.336 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.339098236723, Press = -0.412601407501405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22797.871 -22797.871 -22937.038 -22937.038 269.22853 269.22853 60642.798 60642.798 -1281.3781 -1281.3781 51000 -22790.499 -22790.499 -22932.695 -22932.695 275.08783 275.08783 60610.807 60610.807 687.18471 687.18471 Loop time of 14.9712 on 1 procs for 1000 steps with 4000 atoms Performance: 5.771 ns/day, 4.159 hours/ns, 66.795 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.684 | 14.684 | 14.684 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040343 | 0.040343 | 0.040343 | 0.0 | 0.27 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.22398 | 0.22398 | 0.22398 | 0.0 | 1.50 Other | | 0.02264 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404344 ave 404344 max 404344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404344 Ave neighs/atom = 101.086 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.341283030467, Press = -0.605931882780638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22790.499 -22790.499 -22932.695 -22932.695 275.08783 275.08783 60610.807 60610.807 687.18471 687.18471 52000 -22794.046 -22794.046 -22935.884 -22935.884 274.39409 274.39409 60586.175 60586.175 1523.9235 1523.9235 Loop time of 16.4206 on 1 procs for 1000 steps with 4000 atoms Performance: 5.262 ns/day, 4.561 hours/ns, 60.899 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.916 | 15.916 | 15.916 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080411 | 0.080411 | 0.080411 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38381 | 0.38381 | 0.38381 | 0.0 | 2.34 Other | | 0.03996 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405696 ave 405696 max 405696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405696 Ave neighs/atom = 101.424 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 60618.9757084545 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0