# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.049998886883259*${_u_distance} variable latticeconst_converted equal 4.049998886883259*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04999888688326 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.023901 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_721930391003_000-files/b'AlU-library.meam' Al U ./SM_721930391003_000-files/b'AlU.meam' Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.070226323 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.070226323/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.070226323/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.070226323/(1*1*${_u_distance}) variable V0_metal equal 66430.070226323/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.070226323*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.070226323 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.089 -13278.089 -13439.96 -13439.96 313.15 313.15 66430.07 66430.07 2602.6925 2602.6925 1000 -13089.839 -13089.839 -13256.359 -13256.359 322.14517 322.14517 68223.079 68223.079 -610.39815 -610.39815 Loop time of 104.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.113 hours/ns, 9.541 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.21 | 104.21 | 104.21 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15864 | 0.15864 | 0.15864 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33612 | 0.33612 | 0.33612 | 0.0 | 0.32 Other | | 0.09983 | | | 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: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.1 | 15.1 | 15.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13089.839 -13089.839 -13256.359 -13256.359 322.14517 322.14517 68223.079 68223.079 -610.39815 -610.39815 2000 -13109.906 -13109.906 -13269.253 -13269.253 308.26817 308.26817 67969.443 67969.443 629.79284 629.79284 Loop time of 108.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.245 hours/ns, 9.184 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.24 | 108.24 | 108.24 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15924 | 0.15924 | 0.15924 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45726 | 0.45726 | 0.45726 | 0.0 | 0.42 Other | | 0.02003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160072 ave 160072 max 160072 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320144 ave 320144 max 320144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320144 Ave neighs/atom = 80.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13109.906 -13109.906 -13269.253 -13269.253 308.26817 308.26817 67969.443 67969.443 629.79284 629.79284 3000 -13099.176 -13099.176 -13262.647 -13262.647 316.24498 316.24498 68114.155 68114.155 -107.78771 -107.78771 Loop time of 108.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.223 hours/ns, 9.191 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.09 | 108.09 | 108.09 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.11 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.51737 | 0.51737 | 0.51737 | 0.0 | 0.48 Other | | 0.08004 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160340 ave 160340 max 160340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320680 ave 320680 max 320680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320680 Ave neighs/atom = 80.17 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13099.176 -13099.176 -13262.647 -13262.647 316.24498 316.24498 68114.155 68114.155 -107.78771 -107.78771 4000 -13106.581 -13106.581 -13267.588 -13267.588 311.47887 311.47887 68056.882 68056.882 -15.519428 -15.519428 Loop time of 108.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 30.011 hours/ns, 9.256 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.48 | 107.48 | 107.48 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12279 | 0.12279 | 0.12279 | 0.0 | 0.11 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.39608 | 0.39608 | 0.39608 | 0.0 | 0.37 Other | | 0.03987 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160204 ave 160204 max 160204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320408 ave 320408 max 320408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320408 Ave neighs/atom = 80.102 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13106.581 -13106.581 -13267.588 -13267.588 311.47887 311.47887 68056.882 68056.882 -15.519428 -15.519428 5000 -13099.808 -13099.808 -13264.078 -13264.078 317.79041 317.79041 68091.126 68091.126 7.492852 7.492852 Loop time of 107.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.886 hours/ns, 9.295 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.92 | 106.92 | 106.92 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11904 | 0.11904 | 0.11904 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.47103 | 0.47103 | 0.47103 | 0.0 | 0.44 Other | | 0.08009 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160298 ave 160298 max 160298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320596 ave 320596 max 320596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320596 Ave neighs/atom = 80.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.595055533847, Press = -50.9866552228929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13099.808 -13099.808 -13264.078 -13264.078 317.79041 317.79041 68091.126 68091.126 7.492852 7.492852 6000 -13107.309 -13107.309 -13269.812 -13269.812 314.37353 314.37353 68081.936 68081.936 -487.23193 -487.23193 Loop time of 107.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.875 hours/ns, 9.298 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.99 | 106.99 | 106.99 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078759 | 0.078759 | 0.078759 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41 | 0.41 | 0.41 | 0.0 | 0.38 Other | | 0.06966 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160255 ave 160255 max 160255 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320510 ave 320510 max 320510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320510 Ave neighs/atom = 80.1275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.071202696724, Press = -3.19853199037444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13107.309 -13107.309 -13269.812 -13269.812 314.37353 314.37353 68081.936 68081.936 -487.23193 -487.23193 7000 -13100.79 -13100.79 -13260.71 -13260.71 309.37659 309.37659 68053.891 68053.891 541.59222 541.59222 Loop time of 111.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.891 hours/ns, 8.992 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.56 | 110.56 | 110.56 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16612 | 0.16612 | 0.16612 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40076 | 0.40076 | 0.40076 | 0.0 | 0.36 Other | | 0.07995 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160179 ave 160179 max 160179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320358 ave 320358 max 320358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320358 Ave neighs/atom = 80.0895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.292578302251, Press = -10.9199972989297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13100.79 -13100.79 -13260.71 -13260.71 309.37659 309.37659 68053.891 68053.891 541.59222 541.59222 8000 -13105.355 -13105.355 -13267.501 -13267.501 313.68233 313.68233 68013.427 68013.427 369.83771 369.83771 Loop time of 116.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.456 hours/ns, 8.558 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.2 | 116.2 | 116.2 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099779 | 0.099779 | 0.099779 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50238 | 0.50238 | 0.50238 | 0.0 | 0.43 Other | | 0.04007 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160272 ave 160272 max 160272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320544 ave 320544 max 320544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320544 Ave neighs/atom = 80.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.033011362807, Press = 14.1249062593448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13105.355 -13105.355 -13267.501 -13267.501 313.68233 313.68233 68013.427 68013.427 369.83771 369.83771 9000 -13102.526 -13102.526 -13264.827 -13264.827 313.98101 313.98101 68213.998 68213.998 -1349.1044 -1349.1044 Loop time of 110.964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.823 hours/ns, 9.012 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.37 | 110.37 | 110.37 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07939 | 0.07939 | 0.07939 | 0.0 | 0.07 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.47287 | 0.47287 | 0.47287 | 0.0 | 0.43 Other | | 0.04044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160356 ave 160356 max 160356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320712 ave 320712 max 320712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320712 Ave neighs/atom = 80.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.962142009421, Press = -7.17705261874201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13102.526 -13102.526 -13264.827 -13264.827 313.98101 313.98101 68213.998 68213.998 -1349.1044 -1349.1044 10000 -13105.301 -13105.301 -13265.238 -13265.238 309.41042 309.41042 67988.077 67988.077 783.29079 783.29079 Loop time of 110.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.786 hours/ns, 9.023 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.34 | 110.34 | 110.34 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098986 | 0.098986 | 0.098986 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35152 | 0.35152 | 0.35152 | 0.0 | 0.32 Other | | 0.04262 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159979 ave 159979 max 159979 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319958 ave 319958 max 319958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319958 Ave neighs/atom = 79.9895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.724545578659, Press = -1.06247482899426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13105.301 -13105.301 -13265.238 -13265.238 309.41042 309.41042 67988.077 67988.077 783.29079 783.29079 11000 -13098.666 -13098.666 -13263.967 -13263.967 319.78592 319.78592 68137.855 68137.855 -446.43677 -446.43677 Loop time of 111.485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.775 ns/day, 30.968 hours/ns, 8.970 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.77 | 110.77 | 110.77 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.473 | 0.473 | 0.473 | 0.0 | 0.42 Other | | 0.1202 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160376 ave 160376 max 160376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320752 ave 320752 max 320752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320752 Ave neighs/atom = 80.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.989147064496, Press = 2.84610744163023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13098.666 -13098.666 -13263.967 -13263.967 319.78592 319.78592 68137.855 68137.855 -446.43677 -446.43677 12000 -13106.366 -13106.366 -13265.578 -13265.578 308.00637 308.00637 68042.825 68042.825 264.35489 264.35489 Loop time of 112.935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.371 hours/ns, 8.855 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.27 | 112.27 | 112.27 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48194 | 0.48194 | 0.48194 | 0.0 | 0.43 Other | | 0.0601 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160129 ave 160129 max 160129 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320258 ave 320258 max 320258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320258 Ave neighs/atom = 80.0645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.072021010605, Press = -0.524121587919575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13106.366 -13106.366 -13265.578 -13265.578 308.00637 308.00637 68042.825 68042.825 264.35489 264.35489 13000 -13101.238 -13101.238 -13268.653 -13268.653 323.87475 323.87475 68090.478 68090.478 -316.54238 -316.54238 Loop time of 111.729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.036 hours/ns, 8.950 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.1 | 111.1 | 111.1 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099381 | 0.099381 | 0.099381 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49166 | 0.49166 | 0.49166 | 0.0 | 0.44 Other | | 0.04009 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160353 ave 160353 max 160353 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320706 ave 320706 max 320706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320706 Ave neighs/atom = 80.1765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.89624202102, Press = 0.4879855475412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13101.238 -13101.238 -13268.653 -13268.653 323.87475 323.87475 68090.478 68090.478 -316.54238 -316.54238 14000 -13108.633 -13108.633 -13268.276 -13268.276 308.83887 308.83887 68094.628 68094.628 -484.2859 -484.2859 Loop time of 106.654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.626 hours/ns, 9.376 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.07 | 106.07 | 106.07 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15929 | 0.15929 | 0.15929 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32343 | 0.32343 | 0.32343 | 0.0 | 0.30 Other | | 0.1002 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160218 ave 160218 max 160218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320436 ave 320436 max 320436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320436 Ave neighs/atom = 80.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.754700791861, Press = 1.40546106450282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13108.633 -13108.633 -13268.276 -13268.276 308.83887 308.83887 68094.628 68094.628 -484.2859 -484.2859 15000 -13103.107 -13103.107 -13267.157 -13267.157 317.36769 317.36769 68061.23 68061.23 -3.4398155 -3.4398155 Loop time of 111.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.927 hours/ns, 8.982 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.78 | 110.78 | 110.78 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37466 | 0.37466 | 0.37466 | 0.0 | 0.34 Other | | 0.0598 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160139 ave 160139 max 160139 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320278 ave 320278 max 320278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320278 Ave neighs/atom = 80.0695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.701292659344, Press = -2.49416214764298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13103.107 -13103.107 -13267.157 -13267.157 317.36769 317.36769 68061.23 68061.23 -3.4398155 -3.4398155 16000 -13103.55 -13103.55 -13266.426 -13266.426 315.09504 315.09504 68047.589 68047.589 244.07257 244.07257 Loop time of 103.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.883 hours/ns, 9.617 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.35 | 103.35 | 103.35 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41191 | 0.41191 | 0.41191 | 0.0 | 0.40 Other | | 0.05998 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160287 ave 160287 max 160287 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320574 ave 320574 max 320574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320574 Ave neighs/atom = 80.1435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.674245175515, Press = 2.61386148621612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13103.55 -13103.55 -13266.426 -13266.426 315.09504 315.09504 68047.589 68047.589 244.07257 244.07257 17000 -13104.14 -13104.14 -13262.549 -13262.549 306.45345 306.45345 68203.917 68203.917 -1019.4019 -1019.4019 Loop time of 108.868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.241 hours/ns, 9.185 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.45 | 108.45 | 108.45 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058871 | 0.058871 | 0.058871 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31649 | 0.31649 | 0.31649 | 0.0 | 0.29 Other | | 0.04018 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160329 ave 160329 max 160329 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320658 ave 320658 max 320658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320658 Ave neighs/atom = 80.1645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.679733448421, Press = -3.04212993099312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13104.14 -13104.14 -13262.549 -13262.549 306.45345 306.45345 68203.917 68203.917 -1019.4019 -1019.4019 18000 -13105.323 -13105.323 -13266.662 -13266.662 312.12065 312.12065 67939.451 67939.451 1235.8986 1235.8986 Loop time of 105.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.395 hours/ns, 9.450 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.03 | 105.03 | 105.03 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13894 | 0.13894 | 0.13894 | 0.0 | 0.13 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.61194 | 0.61194 | 0.61194 | 0.0 | 0.58 Other | | 0.04009 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160122 ave 160122 max 160122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320244 ave 320244 max 320244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320244 Ave neighs/atom = 80.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.707230359748, Press = -0.599441187669371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13105.323 -13105.323 -13266.662 -13266.662 312.12065 312.12065 67939.451 67939.451 1235.8986 1235.8986 19000 -13103.73 -13103.73 -13265.301 -13265.301 312.57111 312.57111 68124.6 68124.6 -551.94662 -551.94662 Loop time of 105.326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.257 hours/ns, 9.494 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.88 | 104.88 | 104.88 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03898 | 0.03898 | 0.03898 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38253 | 0.38253 | 0.38253 | 0.0 | 0.36 Other | | 0.02075 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160525 ave 160525 max 160525 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321050 ave 321050 max 321050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321050 Ave neighs/atom = 80.2625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.800045946879, Press = 0.464524453524837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13103.73 -13103.73 -13265.301 -13265.301 312.57111 312.57111 68124.6 68124.6 -551.94662 -551.94662 20000 -13105.164 -13105.164 -13266.266 -13266.266 311.66275 311.66275 68025.166 68025.166 347.74956 347.74956 Loop time of 105.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.199 hours/ns, 9.513 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.62 | 104.62 | 104.62 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078877 | 0.078877 | 0.078877 | 0.0 | 0.08 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.36117 | 0.36117 | 0.36117 | 0.0 | 0.34 Other | | 0.05982 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160198 ave 160198 max 160198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320396 ave 320396 max 320396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320396 Ave neighs/atom = 80.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876844567221, Press = -1.84977497890536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13105.164 -13105.164 -13266.266 -13266.266 311.66275 311.66275 68025.166 68025.166 347.74956 347.74956 21000 -13104.026 -13104.026 -13263.435 -13263.435 308.38757 308.38757 68066.547 68066.547 142.72117 142.72117 Loop time of 100.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.046 hours/ns, 9.904 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.57 | 100.57 | 100.57 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058909 | 0.058909 | 0.058909 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31191 | 0.31191 | 0.31191 | 0.0 | 0.31 Other | | 0.02 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160333 ave 160333 max 160333 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320666 ave 320666 max 320666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320666 Ave neighs/atom = 80.1665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879753515357, Press = 1.21124183866014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13104.026 -13104.026 -13263.435 -13263.435 308.38757 308.38757 68066.547 68066.547 142.72117 142.72117 22000 -13107.593 -13107.593 -13267.418 -13267.418 309.19108 309.19108 68076.691 68076.691 -241.74502 -241.74502 Loop time of 99.6768 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.688 hours/ns, 10.032 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.157 | 99.157 | 99.157 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15878 | 0.15878 | 0.15878 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34061 | 0.34061 | 0.34061 | 0.0 | 0.34 Other | | 0.02001 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160255 ave 160255 max 160255 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320510 ave 320510 max 320510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320510 Ave neighs/atom = 80.1275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.852373064754, Press = -2.03480046578543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13107.593 -13107.593 -13267.418 -13267.418 309.19108 309.19108 68076.691 68076.691 -241.74502 -241.74502 23000 -13102.19 -13102.19 -13263.544 -13263.544 312.15176 312.15176 67917.164 67917.164 1626.4387 1626.4387 Loop time of 99.7731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.715 hours/ns, 10.023 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.161 | 99.161 | 99.161 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078836 | 0.078836 | 0.078836 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45275 | 0.45275 | 0.45275 | 0.0 | 0.45 Other | | 0.08009 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160216 ave 160216 max 160216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320432 ave 320432 max 320432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320432 Ave neighs/atom = 80.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864479873963, Press = 1.36531400123208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13102.19 -13102.19 -13263.544 -13263.544 312.15176 312.15176 67917.164 67917.164 1626.4387 1626.4387 24000 -13113.799 -13113.799 -13270.154 -13270.154 302.48016 302.48016 68156.341 68156.341 -1313.4768 -1313.4768 Loop time of 100.385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.885 hours/ns, 9.962 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.986 | 99.986 | 99.986 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098855 | 0.098855 | 0.098855 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2602 | 0.2602 | 0.2602 | 0.0 | 0.26 Other | | 0.03998 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160474 ave 160474 max 160474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320948 ave 320948 max 320948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320948 Ave neighs/atom = 80.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.805078497712, Press = 0.0809287606049939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13113.799 -13113.799 -13270.154 -13270.154 302.48016 302.48016 68156.341 68156.341 -1313.4768 -1313.4768 25000 -13103.381 -13103.381 -13265.008 -13265.008 312.67853 312.67853 68003.513 68003.513 695.95054 695.95054 Loop time of 97.1204 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.978 hours/ns, 10.296 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.529 | 96.529 | 96.529 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1593 | 0.1593 | 0.1593 | 0.0 | 0.16 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.34173 | 0.34173 | 0.34173 | 0.0 | 0.35 Other | | 0.09012 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160090 ave 160090 max 160090 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320180 ave 320180 max 320180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320180 Ave neighs/atom = 80.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.712819311893, Press = -0.526296026406092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13103.381 -13103.381 -13265.008 -13265.008 312.67853 312.67853 68003.513 68003.513 695.95054 695.95054 26000 -13100.256 -13100.256 -13263.994 -13263.994 316.76328 316.76328 68124.735 68124.735 -344.18155 -344.18155 Loop time of 100.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.034 hours/ns, 9.909 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.44 | 100.44 | 100.44 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078753 | 0.078753 | 0.078753 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36125 | 0.36125 | 0.36125 | 0.0 | 0.36 Other | | 0.03987 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160341 ave 160341 max 160341 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320682 ave 320682 max 320682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320682 Ave neighs/atom = 80.1705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.728883904263, Press = 1.30071363038013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13100.256 -13100.256 -13263.994 -13263.994 316.76328 316.76328 68124.735 68124.735 -344.18155 -344.18155 27000 -13103.12 -13103.12 -13264.125 -13264.125 311.47616 311.47616 68113.53 68113.53 -364.21887 -364.21887 Loop time of 97.7573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.155 hours/ns, 10.229 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.138 | 97.138 | 97.138 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13904 | 0.13904 | 0.13904 | 0.0 | 0.14 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.44022 | 0.44022 | 0.44022 | 0.0 | 0.45 Other | | 0.03991 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160175 ave 160175 max 160175 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320350 ave 320350 max 320350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320350 Ave neighs/atom = 80.0875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.763089182963, Press = -1.65698930874395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13103.12 -13103.12 -13264.125 -13264.125 311.47616 311.47616 68113.53 68113.53 -364.21887 -364.21887 28000 -13100.408 -13100.408 -13266.582 -13266.582 321.47439 321.47439 67982.027 67982.027 881.8669 881.8669 Loop time of 99.5874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.663 hours/ns, 10.041 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.166 | 99.166 | 99.166 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059279 | 0.059279 | 0.059279 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32219 | 0.32219 | 0.32219 | 0.0 | 0.32 Other | | 0.04022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160135 ave 160135 max 160135 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320270 ave 320270 max 320270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320270 Ave neighs/atom = 80.0675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.816841527698, Press = 0.661849769628498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13100.408 -13100.408 -13266.582 -13266.582 321.47439 321.47439 67982.027 67982.027 881.8669 881.8669 29000 -13109.869 -13109.869 -13270.007 -13270.007 309.79761 309.79761 68078.122 68078.122 -463.26589 -463.26589 Loop time of 96.8241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.896 hours/ns, 10.328 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.223 | 96.223 | 96.223 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09918 | 0.09918 | 0.09918 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40138 | 0.40138 | 0.40138 | 0.0 | 0.41 Other | | 0.1001 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160389 ave 160389 max 160389 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320778 ave 320778 max 320778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320778 Ave neighs/atom = 80.1945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.789282414846, Press = -0.194996081382986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13109.869 -13109.869 -13270.007 -13270.007 309.79761 309.79761 68078.122 68078.122 -463.26589 -463.26589 30000 -13102.889 -13102.889 -13266.445 -13266.445 316.41016 316.41016 68058.062 68058.062 111.91815 111.91815 Loop time of 91.0374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.288 hours/ns, 10.985 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.501 | 90.501 | 90.501 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.109 | 0.109 | 0.109 | 0.0 | 0.12 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.38698 | 0.38698 | 0.38698 | 0.0 | 0.43 Other | | 0.04011 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160229 ave 160229 max 160229 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320458 ave 320458 max 320458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320458 Ave neighs/atom = 80.1145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.721826285851, Press = -0.119693952019306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13102.889 -13102.889 -13266.445 -13266.445 316.41016 316.41016 68058.062 68058.062 111.91815 111.91815 31000 -13108.75 -13108.75 -13270.793 -13270.793 313.48355 313.48355 68070.092 68070.092 -392.02246 -392.02246 Loop time of 83.2731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.131 hours/ns, 12.009 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.935 | 82.935 | 82.935 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038315 | 0.038315 | 0.038315 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2802 | 0.2802 | 0.2802 | 0.0 | 0.34 Other | | 0.01976 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160286 ave 160286 max 160286 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320572 ave 320572 max 320572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320572 Ave neighs/atom = 80.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.705921923281, Press = 0.694881181265146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13108.75 -13108.75 -13270.793 -13270.793 313.48355 313.48355 68070.092 68070.092 -392.02246 -392.02246 32000 -13103.099 -13103.099 -13265.282 -13265.282 313.75472 313.75472 68145.233 68145.233 -724.74932 -724.74932 Loop time of 86.0498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.903 hours/ns, 11.621 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.648 | 85.648 | 85.648 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078856 | 0.078856 | 0.078856 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28245 | 0.28245 | 0.28245 | 0.0 | 0.33 Other | | 0.04003 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160232 ave 160232 max 160232 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320464 ave 320464 max 320464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320464 Ave neighs/atom = 80.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.630476667654, Press = -1.92079886324331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13103.099 -13103.099 -13265.282 -13265.282 313.75472 313.75472 68145.233 68145.233 -724.74932 -724.74932 33000 -13106.119 -13106.119 -13268.43 -13268.43 314.00287 314.00287 67949.815 67949.815 1031.7734 1031.7734 Loop time of 85.4588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.739 hours/ns, 11.702 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.007 | 85.007 | 85.007 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089274 | 0.089274 | 0.089274 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.30248 | 0.30248 | 0.30248 | 0.0 | 0.35 Other | | 0.05992 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160233 ave 160233 max 160233 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320466 ave 320466 max 320466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320466 Ave neighs/atom = 80.1165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.64144381562, Press = 0.788608186696329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13106.119 -13106.119 -13268.43 -13268.43 314.00287 314.00287 67949.815 67949.815 1031.7734 1031.7734 34000 -13096.954 -13096.954 -13259.169 -13259.169 313.81596 313.81596 68144.949 68144.949 -144.90525 -144.90525 Loop time of 87.2369 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.232 hours/ns, 11.463 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.714 | 86.714 | 86.714 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13946 | 0.13946 | 0.13946 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34328 | 0.34328 | 0.34328 | 0.0 | 0.39 Other | | 0.03984 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160393 ave 160393 max 160393 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320786 ave 320786 max 320786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320786 Ave neighs/atom = 80.1965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.685328520382, Press = -0.115327621816305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13096.954 -13096.954 -13259.169 -13259.169 313.81596 313.81596 68144.949 68144.949 -144.90525 -144.90525 35000 -13105.332 -13105.332 -13266.104 -13266.104 311.02493 311.02493 68020.827 68020.827 464.1999 464.1999 Loop time of 81.326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.062 ns/day, 22.591 hours/ns, 12.296 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.896 | 80.896 | 80.896 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079247 | 0.079247 | 0.079247 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33063 | 0.33063 | 0.33063 | 0.0 | 0.41 Other | | 0.0198 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160228 ave 160228 max 160228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320456 ave 320456 max 320456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320456 Ave neighs/atom = 80.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.74017623048, Press = -0.0247543038788724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13105.332 -13105.332 -13266.104 -13266.104 311.02493 311.02493 68020.827 68020.827 464.1999 464.1999 36000 -13099.042 -13099.042 -13263.239 -13263.239 317.65047 317.65047 68150.891 68150.891 -547.3606 -547.3606 Loop time of 84.4502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.458 hours/ns, 11.841 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.856 | 83.856 | 83.856 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099429 | 0.099429 | 0.099429 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.40202 | 0.40202 | 0.40202 | 0.0 | 0.48 Other | | 0.09266 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160302 ave 160302 max 160302 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320604 ave 320604 max 320604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320604 Ave neighs/atom = 80.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.795586417946, Press = -0.42211033061052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13099.042 -13099.042 -13263.239 -13263.239 317.65047 317.65047 68150.891 68150.891 -547.3606 -547.3606 37000 -13106.949 -13106.949 -13270.327 -13270.327 316.06522 316.06522 67940.628 67940.628 973.03247 973.03247 Loop time of 81.1869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.552 hours/ns, 12.317 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.699 | 80.699 | 80.699 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058824 | 0.058824 | 0.058824 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40873 | 0.40873 | 0.40873 | 0.0 | 0.50 Other | | 0.01985 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160078 ave 160078 max 160078 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320156 ave 320156 max 320156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320156 Ave neighs/atom = 80.039 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.829971459174, Press = -0.697033593654695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13106.949 -13106.949 -13270.327 -13270.327 316.06522 316.06522 67940.628 67940.628 973.03247 973.03247 38000 -13102.787 -13102.787 -13266.208 -13266.208 316.14896 316.14896 68172.015 68172.015 -962.27971 -962.27971 Loop time of 79.6019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.112 hours/ns, 12.563 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.203 | 79.203 | 79.203 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059012 | 0.059012 | 0.059012 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30025 | 0.30025 | 0.30025 | 0.0 | 0.38 Other | | 0.03961 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160387 ave 160387 max 160387 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320774 ave 320774 max 320774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320774 Ave neighs/atom = 80.1935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.790615281355, Press = 1.16466546563833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13102.787 -13102.787 -13266.208 -13266.208 316.14896 316.14896 68172.015 68172.015 -962.27971 -962.27971 39000 -13108.681 -13108.681 -13267.721 -13267.721 307.67244 307.67244 67998.399 67998.399 492.90719 492.90719 Loop time of 79.1983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.000 hours/ns, 12.627 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.718 | 78.718 | 78.718 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13941 | 0.13941 | 0.13941 | 0.0 | 0.18 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.3006 | 0.3006 | 0.3006 | 0.0 | 0.38 Other | | 0.03987 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160041 ave 160041 max 160041 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320082 ave 320082 max 320082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320082 Ave neighs/atom = 80.0205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.772921115284, Press = -0.901275215103385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13108.681 -13108.681 -13267.721 -13267.721 307.67244 307.67244 67998.399 67998.399 492.90719 492.90719 40000 -13100.823 -13100.823 -13263.747 -13263.747 315.18925 315.18925 68021.852 68021.852 645.13698 645.13698 Loop time of 79.2545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.015 hours/ns, 12.618 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.696 | 78.696 | 78.696 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039036 | 0.039036 | 0.039036 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47993 | 0.47993 | 0.47993 | 0.0 | 0.61 Other | | 0.03989 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160376 ave 160376 max 160376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320752 ave 320752 max 320752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320752 Ave neighs/atom = 80.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.787107695666, Press = 0.643354616094898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13100.823 -13100.823 -13263.747 -13263.747 315.18925 315.18925 68021.852 68021.852 645.13698 645.13698 41000 -13101.576 -13101.576 -13264.838 -13264.838 315.84159 315.84159 68161.144 68161.144 -841.46001 -841.46001 Loop time of 79.7385 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.150 hours/ns, 12.541 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.208 | 79.208 | 79.208 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33101 | 0.33101 | 0.33101 | 0.0 | 0.42 Other | | 0.08023 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160301 ave 160301 max 160301 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320602 ave 320602 max 320602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320602 Ave neighs/atom = 80.1505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.774224612017, Press = -0.0987679753838942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13101.576 -13101.576 -13264.838 -13264.838 315.84159 315.84159 68161.144 68161.144 -841.46001 -841.46001 42000 -13102.751 -13102.751 -13267.397 -13267.397 318.51768 318.51768 67963.343 67963.343 940.08987 940.08987 Loop time of 79.4161 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.060 hours/ns, 12.592 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.926 | 78.926 | 78.926 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059126 | 0.059126 | 0.059126 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35073 | 0.35073 | 0.35073 | 0.0 | 0.44 Other | | 0.07992 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160096 ave 160096 max 160096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320192 ave 320192 max 320192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320192 Ave neighs/atom = 80.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.772113006817, Press = -0.409629752240259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13102.751 -13102.751 -13267.397 -13267.397 318.51768 318.51768 67963.343 67963.343 940.08987 940.08987 43000 -13104.109 -13104.109 -13266.419 -13266.419 313.99886 313.99886 68159.955 68159.955 -965.74122 -965.74122 Loop time of 92.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.782 hours/ns, 10.774 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.258 | 92.258 | 92.258 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078721 | 0.078721 | 0.078721 | 0.0 | 0.08 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43973 | 0.43973 | 0.43973 | 0.0 | 0.47 Other | | 0.03974 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160390 ave 160390 max 160390 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320780 ave 320780 max 320780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320780 Ave neighs/atom = 80.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.763685536558, Press = 0.57323109781674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13104.109 -13104.109 -13266.419 -13266.419 313.99886 313.99886 68159.955 68159.955 -965.74122 -965.74122 44000 -13106.91 -13106.91 -13268.611 -13268.611 312.82236 312.82236 68034.265 68034.265 83.602064 83.602064 Loop time of 92.9387 on 1 procs for 1000 steps with 4000 atoms Performance: 0.930 ns/day, 25.816 hours/ns, 10.760 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.312 | 92.312 | 92.312 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070756 | 0.070756 | 0.070756 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49859 | 0.49859 | 0.49859 | 0.0 | 0.54 Other | | 0.05721 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160156 ave 160156 max 160156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320312 ave 320312 max 320312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320312 Ave neighs/atom = 80.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.775778896063, Press = -0.432004754207669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13106.91 -13106.91 -13268.611 -13268.611 312.82236 312.82236 68034.265 68034.265 83.602064 83.602064 45000 -13106.549 -13106.549 -13266.159 -13266.159 308.77713 308.77713 68078.118 68078.118 -218.91011 -218.91011 Loop time of 108.097 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.027 hours/ns, 9.251 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.6 | 107.6 | 107.6 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07932 | 0.07932 | 0.07932 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37681 | 0.37681 | 0.37681 | 0.0 | 0.35 Other | | 0.03965 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160304 ave 160304 max 160304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320608 ave 320608 max 320608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320608 Ave neighs/atom = 80.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.731401708226, Press = 0.0882000970001904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13106.549 -13106.549 -13266.159 -13266.159 308.77713 308.77713 68078.118 68078.118 -218.91011 -218.91011 46000 -13105.661 -13105.661 -13269.549 -13269.549 317.05134 317.05134 68057.32 68057.32 -168.82301 -168.82301 Loop time of 112.509 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.253 hours/ns, 8.888 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.92 | 111.92 | 111.92 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21037 | 0.21037 | 0.21037 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32476 | 0.32476 | 0.32476 | 0.0 | 0.29 Other | | 0.04966 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160259 ave 160259 max 160259 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320518 ave 320518 max 320518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320518 Ave neighs/atom = 80.1295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.750825063083, Press = -0.0166645690486964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13105.661 -13105.661 -13269.549 -13269.549 317.05134 317.05134 68057.32 68057.32 -168.82301 -168.82301 47000 -13106.643 -13106.643 -13269.425 -13269.425 314.91373 314.91373 68061.13 68061.13 -189.05369 -189.05369 Loop time of 104.924 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.145 hours/ns, 9.531 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.51 | 104.51 | 104.51 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11864 | 0.11864 | 0.11864 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2715 | 0.2715 | 0.2715 | 0.0 | 0.26 Other | | 0.0195 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160170 ave 160170 max 160170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320340 ave 320340 max 320340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320340 Ave neighs/atom = 80.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.757940522614, Press = -0.109056797958461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13106.643 -13106.643 -13269.425 -13269.425 314.91373 314.91373 68061.13 68061.13 -189.05369 -189.05369 48000 -13097.381 -13097.381 -13262.262 -13262.262 318.97436 318.97436 68121.123 68121.123 -136.09624 -136.09624 Loop time of 100.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 28.003 hours/ns, 9.920 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.01 | 100.01 | 100.01 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13932 | 0.13932 | 0.13932 | 0.0 | 0.14 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.60993 | 0.60993 | 0.60993 | 0.0 | 0.61 Other | | 0.04944 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160193 ave 160193 max 160193 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320386 ave 320386 max 320386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320386 Ave neighs/atom = 80.0965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.798791524157, Press = -0.0739248940867438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13097.381 -13097.381 -13262.262 -13262.262 318.97436 318.97436 68121.123 68121.123 -136.09624 -136.09624 49000 -13105.101 -13105.101 -13266.884 -13266.884 312.98133 312.98133 68077.81 68077.81 -187.66688 -187.66688 Loop time of 101.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.284 hours/ns, 9.821 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.21 | 101.21 | 101.21 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11843 | 0.11843 | 0.11843 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47978 | 0.47978 | 0.47978 | 0.0 | 0.47 Other | | 0.01934 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160207 ave 160207 max 160207 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320414 ave 320414 max 320414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320414 Ave neighs/atom = 80.1035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.838140439387, Press = -0.152743640928729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13105.101 -13105.101 -13266.884 -13266.884 312.98133 312.98133 68077.81 68077.81 -187.66688 -187.66688 50000 -13097.206 -13097.206 -13263.811 -13263.811 322.30905 322.30905 68099.063 68099.063 -150.44355 -150.44355 Loop time of 96.2245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.729 hours/ns, 10.392 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.8 | 95.8 | 95.8 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07804 | 0.07804 | 0.07804 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29729 | 0.29729 | 0.29729 | 0.0 | 0.31 Other | | 0.04901 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160185 ave 160185 max 160185 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320370 ave 320370 max 320370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320370 Ave neighs/atom = 80.0925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864524697103, Press = 0.0423926356845375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13097.206 -13097.206 -13263.811 -13263.811 322.30905 322.30905 68099.063 68099.063 -150.44355 -150.44355 51000 -13106.615 -13106.615 -13265.81 -13265.81 307.97377 307.97377 68082.228 68082.228 -223.32294 -223.32294 Loop time of 93.6768 on 1 procs for 1000 steps with 4000 atoms Performance: 0.922 ns/day, 26.021 hours/ns, 10.675 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.181 | 93.181 | 93.181 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11844 | 0.11844 | 0.11844 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31802 | 0.31802 | 0.31802 | 0.0 | 0.34 Other | | 0.05943 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160223 ave 160223 max 160223 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320446 ave 320446 max 320446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320446 Ave neighs/atom = 80.1115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.904840763657, Press = -0.122204293371584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13106.615 -13106.615 -13265.81 -13265.81 307.97377 307.97377 68082.228 68082.228 -223.32294 -223.32294 52000 -13105.827 -13105.827 -13267.3 -13267.3 312.3812 312.3812 68030.856 68030.856 256.59467 256.59467 Loop time of 86.9871 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.163 hours/ns, 11.496 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.53 | 86.53 | 86.53 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098919 | 0.098919 | 0.098919 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31917 | 0.31917 | 0.31917 | 0.0 | 0.37 Other | | 0.03936 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160265 ave 160265 max 160265 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320530 ave 320530 max 320530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320530 Ave neighs/atom = 80.1325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.908988241154, Press = -0.519141604766589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13105.827 -13105.827 -13267.3 -13267.3 312.3812 312.3812 68030.856 68030.856 256.59467 256.59467 53000 -13101.97 -13101.97 -13263.822 -13263.822 313.11286 313.11286 68073.243 68073.243 153.85163 153.85163 Loop time of 91.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.353 hours/ns, 10.956 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.818 | 90.818 | 90.818 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11827 | 0.11827 | 0.11827 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31672 | 0.31672 | 0.31672 | 0.0 | 0.35 Other | | 0.01928 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160258 ave 160258 max 160258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320516 ave 320516 max 320516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320516 Ave neighs/atom = 80.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.871302505478, Press = 0.396210478475234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13101.97 -13101.97 -13263.822 -13263.822 313.11286 313.11286 68073.243 68073.243 153.85163 153.85163 54000 -13105.243 -13105.243 -13265.872 -13265.872 310.74721 310.74721 68113.51 68113.51 -462.89542 -462.89542 Loop time of 85.5986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.777 hours/ns, 11.682 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.122 | 85.122 | 85.122 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038114 | 0.038114 | 0.038114 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37863 | 0.37863 | 0.37863 | 0.0 | 0.44 Other | | 0.05941 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160271 ave 160271 max 160271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320542 ave 320542 max 320542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320542 Ave neighs/atom = 80.1355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878591063436, Press = -0.381517902141953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13105.243 -13105.243 -13265.872 -13265.872 310.74721 310.74721 68113.51 68113.51 -462.89542 -462.89542 55000 -13105.044 -13105.044 -13263.023 -13263.023 305.62133 305.62133 67949.221 67949.221 1348.4374 1348.4374 Loop time of 93.1282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.869 hours/ns, 10.738 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.561 | 92.561 | 92.561 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078315 | 0.078315 | 0.078315 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46979 | 0.46979 | 0.46979 | 0.0 | 0.50 Other | | 0.01952 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160191 ave 160191 max 160191 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320382 ave 320382 max 320382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320382 Ave neighs/atom = 80.0955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.919666161866, Press = 0.10065380278087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13105.044 -13105.044 -13263.023 -13263.023 305.62133 305.62133 67949.221 67949.221 1348.4374 1348.4374 56000 -13106.475 -13106.475 -13266.418 -13266.418 309.42039 309.42039 68124.882 68124.882 -656.52545 -656.52545 Loop time of 91.1724 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.326 hours/ns, 10.968 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.766 | 90.766 | 90.766 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057931 | 0.057931 | 0.057931 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30767 | 0.30767 | 0.30767 | 0.0 | 0.34 Other | | 0.04032 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160442 ave 160442 max 160442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320884 ave 320884 max 320884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320884 Ave neighs/atom = 80.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 68069.7846246199 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0