# 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 ${latticeconst_converted} lattice fcc 4.04999888688326 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000473976 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_811588957187_000-files/b'library-Al.meam' Al ./SM_811588957187_000-files/b'Al.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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 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) = 13.06 | 13.06 | 13.06 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 2603.3404 2603.3404 1000 -13126.031 -13126.031 -13286.818 -13286.818 311.05255 311.05255 67156.886 67156.886 -40.664239 -40.664239 Loop time of 92.6158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.727 hours/ns, 10.797 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.015 | 92.015 | 92.015 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14572 | 0.14572 | 0.14572 | 0.0 | 0.16 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.39591 | 0.39591 | 0.39591 | 0.0 | 0.43 Other | | 0.05866 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108000 ave 108000 max 108000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13126.031 -13126.031 -13286.818 -13286.818 311.05255 311.05255 67156.886 67156.886 -40.664239 -40.664239 2000 -13118.528 -13118.528 -13287.267 -13287.267 326.4372 326.4372 67236.83 67236.83 -750.66404 -750.66404 Loop time of 94.4221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.915 ns/day, 26.228 hours/ns, 10.591 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.678 | 93.678 | 93.678 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13858 | 0.13858 | 0.13858 | 0.0 | 0.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.56615 | 0.56615 | 0.56615 | 0.0 | 0.60 Other | | 0.0389 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3996 ave 3996 max 3996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107849 ave 107849 max 107849 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215698 ave 215698 max 215698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215698 Ave neighs/atom = 53.9245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13118.528 -13118.528 -13287.267 -13287.267 326.4372 326.4372 67236.83 67236.83 -750.66404 -750.66404 3000 -13128.61 -13128.61 -13289.068 -13289.068 310.41719 310.41719 67149.876 67149.876 -9.5135034 -9.5135034 Loop time of 96.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.896 ns/day, 26.790 hours/ns, 10.369 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.02 | 96.02 | 96.02 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27554 | 0.27554 | 0.27554 | 0.0 | 0.29 Other | | 0.03907 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4039 ave 4039 max 4039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107845 ave 107845 max 107845 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215690 ave 215690 max 215690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215690 Ave neighs/atom = 53.9225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13128.61 -13128.61 -13289.068 -13289.068 310.41719 310.41719 67149.876 67149.876 -9.5135034 -9.5135034 4000 -13127.064 -13127.064 -13287.13 -13287.13 309.66001 309.66001 67115.361 67115.361 492.37539 492.37539 Loop time of 91.538 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.427 hours/ns, 10.924 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.095 | 91.095 | 91.095 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 0.12 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.29609 | 0.29609 | 0.29609 | 0.0 | 0.32 Other | | 0.03781 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4041 ave 4041 max 4041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107862 ave 107862 max 107862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215724 ave 215724 max 215724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215724 Ave neighs/atom = 53.931 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13127.064 -13127.064 -13287.13 -13287.13 309.66001 309.66001 67115.361 67115.361 492.37539 492.37539 5000 -13121.036 -13121.036 -13288.782 -13288.782 324.51653 324.51653 67179.373 67179.373 -170.47821 -170.47821 Loop time of 94.0399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.919 ns/day, 26.122 hours/ns, 10.634 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.495 | 93.495 | 93.495 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10849 | 0.10849 | 0.10849 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41747 | 0.41747 | 0.41747 | 0.0 | 0.44 Other | | 0.01902 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4010 ave 4010 max 4010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107876 ave 107876 max 107876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215752 ave 215752 max 215752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215752 Ave neighs/atom = 53.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 316.76138094214, Press = -461.925592387195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13121.036 -13121.036 -13288.782 -13288.782 324.51653 324.51653 67179.373 67179.373 -170.47821 -170.47821 6000 -13125.991 -13125.991 -13289.071 -13289.071 315.4901 315.4901 67261.405 67261.405 -1182.7443 -1182.7443 Loop time of 91.2707 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.353 hours/ns, 10.956 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.59 | 90.59 | 90.59 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069227 | 0.069227 | 0.069227 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.53227 | 0.53227 | 0.53227 | 0.0 | 0.58 Other | | 0.07932 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4034 ave 4034 max 4034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107857 ave 107857 max 107857 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215714 ave 215714 max 215714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215714 Ave neighs/atom = 53.9285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.153368216991, Press = -17.2188577397256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13125.991 -13125.991 -13289.071 -13289.071 315.4901 315.4901 67261.405 67261.405 -1182.7443 -1182.7443 7000 -13128.292 -13128.292 -13290.983 -13290.983 314.73678 314.73678 67131.268 67131.268 144.3067 144.3067 Loop time of 93.1356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.871 hours/ns, 10.737 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.588 | 92.588 | 92.588 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068408 | 0.068408 | 0.068408 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44043 | 0.44043 | 0.44043 | 0.0 | 0.47 Other | | 0.0389 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107832 ave 107832 max 107832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215664 ave 215664 max 215664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215664 Ave neighs/atom = 53.916 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.355293935625, Press = 11.9067647798862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13128.292 -13128.292 -13290.983 -13290.983 314.73678 314.73678 67131.268 67131.268 144.3067 144.3067 8000 -13120.531 -13120.531 -13284.734 -13284.734 317.66089 317.66089 67082.453 67082.453 1022.925 1022.925 Loop time of 93.0157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.929 ns/day, 25.838 hours/ns, 10.751 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.194 | 92.194 | 92.194 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10908 | 0.10908 | 0.10908 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.60345 | 0.60345 | 0.60345 | 0.0 | 0.65 Other | | 0.1093 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4018 ave 4018 max 4018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107879 ave 107879 max 107879 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215758 ave 215758 max 215758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215758 Ave neighs/atom = 53.9395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.458484989296, Press = -7.36022296813562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13120.531 -13120.531 -13284.734 -13284.734 317.66089 317.66089 67082.453 67082.453 1022.925 1022.925 9000 -13126.446 -13126.446 -13287.532 -13287.532 311.6324 311.6324 67153.291 67153.291 23.961025 23.961025 Loop time of 92.4554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.935 ns/day, 25.682 hours/ns, 10.816 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.779 | 91.779 | 91.779 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060841 | 0.060841 | 0.060841 | 0.0 | 0.07 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.53615 | 0.53615 | 0.53615 | 0.0 | 0.58 Other | | 0.07907 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4029 ave 4029 max 4029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107834 ave 107834 max 107834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215668 ave 215668 max 215668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215668 Ave neighs/atom = 53.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.820291075555, Press = -7.37210419958248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13126.446 -13126.446 -13287.532 -13287.532 311.6324 311.6324 67153.291 67153.291 23.961025 23.961025 10000 -13125.08 -13125.08 -13289.117 -13289.117 317.34013 317.34013 67173.935 67173.935 -272.55815 -272.55815 Loop time of 89.7898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.942 hours/ns, 11.137 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.16 | 89.16 | 89.16 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068697 | 0.068697 | 0.068697 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50155 | 0.50155 | 0.50155 | 0.0 | 0.56 Other | | 0.05917 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4043 ave 4043 max 4043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107831 ave 107831 max 107831 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215662 ave 215662 max 215662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215662 Ave neighs/atom = 53.9155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.733554919791, Press = -3.94357638134912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13125.08 -13125.08 -13289.117 -13289.117 317.34013 317.34013 67173.935 67173.935 -272.55815 -272.55815 11000 -13120.088 -13120.088 -13284.207 -13284.207 317.50081 317.50081 67169.839 67169.839 -16.034879 -16.034879 Loop time of 88.6246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.618 hours/ns, 11.284 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.966 | 87.966 | 87.966 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068623 | 0.068623 | 0.068623 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57164 | 0.57164 | 0.57164 | 0.0 | 0.65 Other | | 0.01868 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4010 ave 4010 max 4010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107848 ave 107848 max 107848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215696 ave 215696 max 215696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215696 Ave neighs/atom = 53.924 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.587485915794, Press = -1.99933496096332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13120.088 -13120.088 -13284.207 -13284.207 317.50081 317.50081 67169.839 67169.839 -16.034879 -16.034879 12000 -13125.353 -13125.353 -13288.06 -13288.06 314.76765 314.76765 67127.036 67127.036 280.49133 280.49133 Loop time of 89.4571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.849 hours/ns, 11.179 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.957 | 88.957 | 88.957 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098881 | 0.098881 | 0.098881 | 0.0 | 0.11 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.36195 | 0.36195 | 0.36195 | 0.0 | 0.40 Other | | 0.03915 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4020 ave 4020 max 4020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107838 ave 107838 max 107838 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215676 ave 215676 max 215676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215676 Ave neighs/atom = 53.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.685039758593, Press = -3.90275903273393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13125.353 -13125.353 -13288.06 -13288.06 314.76765 314.76765 67127.036 67127.036 280.49133 280.49133 13000 -13128.977 -13128.977 -13289.847 -13289.847 311.21332 311.21332 67187.515 67187.515 -460.77218 -460.77218 Loop time of 91.7013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.473 hours/ns, 10.905 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.172 | 91.172 | 91.172 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048901 | 0.048901 | 0.048901 | 0.0 | 0.05 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.43163 | 0.43163 | 0.43163 | 0.0 | 0.47 Other | | 0.04915 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4033 ave 4033 max 4033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107842 ave 107842 max 107842 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215684 ave 215684 max 215684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215684 Ave neighs/atom = 53.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.805716439252, Press = -4.9466500471291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13128.977 -13128.977 -13289.847 -13289.847 311.21332 311.21332 67187.515 67187.515 -460.77218 -460.77218 14000 -13124.92 -13124.92 -13287.212 -13287.212 313.96345 313.96345 67207.67 67207.67 -597.23974 -597.23974 Loop time of 88.6611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.628 hours/ns, 11.279 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.069 | 88.069 | 88.069 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070426 | 0.070426 | 0.070426 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.50277 | 0.50277 | 0.50277 | 0.0 | 0.57 Other | | 0.01889 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4018 ave 4018 max 4018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107844 ave 107844 max 107844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215688 ave 215688 max 215688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215688 Ave neighs/atom = 53.922 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.864451804468, Press = -0.724754941296601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13124.92 -13124.92 -13287.212 -13287.212 313.96345 313.96345 67207.67 67207.67 -597.23974 -597.23974 15000 -13124.762 -13124.762 -13288.158 -13288.158 316.10055 316.10055 67098.271 67098.271 717.37737 717.37737 Loop time of 88.8815 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.689 hours/ns, 11.251 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.323 | 88.323 | 88.323 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048533 | 0.048533 | 0.048533 | 0.0 | 0.05 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.4311 | 0.4311 | 0.4311 | 0.0 | 0.49 Other | | 0.07891 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4030 ave 4030 max 4030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107850 ave 107850 max 107850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215700 ave 215700 max 215700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215700 Ave neighs/atom = 53.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.912311873309, Press = 0.267850090505564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13124.762 -13124.762 -13288.158 -13288.158 316.10055 316.10055 67098.271 67098.271 717.37737 717.37737 16000 -13129.888 -13129.888 -13290.185 -13290.185 310.10566 310.10566 67068.326 67068.326 921.47708 921.47708 Loop time of 86.9549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.154 hours/ns, 11.500 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.477 | 86.477 | 86.477 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049479 | 0.049479 | 0.049479 | 0.0 | 0.06 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.38938 | 0.38938 | 0.38938 | 0.0 | 0.45 Other | | 0.03887 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3999 ave 3999 max 3999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107858 ave 107858 max 107858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215716 ave 215716 max 215716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215716 Ave neighs/atom = 53.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.826129344431, Press = -4.91478020952327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13129.888 -13129.888 -13290.185 -13290.185 310.10566 310.10566 67068.326 67068.326 921.47708 921.47708 17000 -13125.103 -13125.103 -13289.401 -13289.401 317.84415 317.84415 67237.081 67237.081 -985.32715 -985.32715 Loop time of 85.2989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.694 hours/ns, 11.723 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.626 | 84.626 | 84.626 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089269 | 0.089269 | 0.089269 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55454 | 0.55454 | 0.55454 | 0.0 | 0.65 Other | | 0.02923 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4061 ave 4061 max 4061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107864 ave 107864 max 107864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215728 ave 215728 max 215728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215728 Ave neighs/atom = 53.932 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.653260557596, Press = -4.98205020471028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13125.103 -13125.103 -13289.401 -13289.401 317.84415 317.84415 67237.081 67237.081 -985.32715 -985.32715 18000 -13124.263 -13124.263 -13286.746 -13286.746 314.33484 314.33484 67217.693 67217.693 -649.56584 -649.56584 Loop time of 81.1759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.549 hours/ns, 12.319 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.534 | 80.534 | 80.534 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068662 | 0.068662 | 0.068662 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53378 | 0.53378 | 0.53378 | 0.0 | 0.66 Other | | 0.03902 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3996 ave 3996 max 3996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107834 ave 107834 max 107834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215668 ave 215668 max 215668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215668 Ave neighs/atom = 53.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.615512540853, Press = -0.260272810909716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13124.263 -13124.263 -13286.746 -13286.746 314.33484 314.33484 67217.693 67217.693 -649.56584 -649.56584 19000 -13127.418 -13127.418 -13287.929 -13287.929 310.51843 310.51843 67106.234 67106.234 509.67018 509.67018 Loop time of 83.1178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.088 hours/ns, 12.031 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.569 | 82.569 | 82.569 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088696 | 0.088696 | 0.088696 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44165 | 0.44165 | 0.44165 | 0.0 | 0.53 Other | | 0.01887 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4020 ave 4020 max 4020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107830 ave 107830 max 107830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215660 ave 215660 max 215660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215660 Ave neighs/atom = 53.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.757575225327, Press = -0.484432205815739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13127.418 -13127.418 -13287.929 -13287.929 310.51843 310.51843 67106.234 67106.234 509.67018 509.67018 20000 -13124.286 -13124.286 -13287.76 -13287.76 316.2532 316.2532 67115.87 67115.87 452.85086 452.85086 Loop time of 82.4372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.899 hours/ns, 12.130 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.833 | 81.833 | 81.833 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089041 | 0.089041 | 0.089041 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45649 | 0.45649 | 0.45649 | 0.0 | 0.55 Other | | 0.05905 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4044 ave 4044 max 4044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107870 ave 107870 max 107870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215740 ave 215740 max 215740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215740 Ave neighs/atom = 53.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.732688198789, Press = -2.3577072949765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13124.286 -13124.286 -13287.76 -13287.76 316.2532 316.2532 67115.87 67115.87 452.85086 452.85086 21000 -13124.997 -13124.997 -13286.376 -13286.376 312.19838 312.19838 67191.424 67191.424 -374.52196 -374.52196 Loop time of 83.5181 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.199 hours/ns, 11.973 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.051 | 83.051 | 83.051 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0484 | 0.0484 | 0.0484 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38014 | 0.38014 | 0.38014 | 0.0 | 0.46 Other | | 0.03867 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3987 ave 3987 max 3987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107863 ave 107863 max 107863 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215726 ave 215726 max 215726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215726 Ave neighs/atom = 53.9315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.630399993981, Press = -2.38811645050459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13124.997 -13124.997 -13286.376 -13286.376 312.19838 312.19838 67191.424 67191.424 -374.52196 -374.52196 22000 -13127.802 -13127.802 -13285.334 -13285.334 304.75569 304.75569 67224.227 67224.227 -781.16534 -781.16534 Loop time of 80.9048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.474 hours/ns, 12.360 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.396 | 80.396 | 80.396 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068395 | 0.068395 | 0.068395 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42136 | 0.42136 | 0.42136 | 0.0 | 0.52 Other | | 0.01911 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4044 ave 4044 max 4044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107833 ave 107833 max 107833 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215666 ave 215666 max 215666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215666 Ave neighs/atom = 53.9165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.587268817807, Press = -0.269504328832682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13127.802 -13127.802 -13285.334 -13285.334 304.75569 304.75569 67224.227 67224.227 -781.16534 -781.16534 23000 -13125.362 -13125.362 -13288.251 -13288.251 315.11968 315.11968 67062.686 67062.686 988.46274 988.46274 Loop time of 84.8109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.019 ns/day, 23.559 hours/ns, 11.791 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.412 | 84.412 | 84.412 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048715 | 0.048715 | 0.048715 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33088 | 0.33088 | 0.33088 | 0.0 | 0.39 Other | | 0.01902 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4028 ave 4028 max 4028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107824 ave 107824 max 107824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215648 ave 215648 max 215648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215648 Ave neighs/atom = 53.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.586373574366, Press = 1.44784673677948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13125.362 -13125.362 -13288.251 -13288.251 315.11968 315.11968 67062.686 67062.686 988.46274 988.46274 24000 -13120.463 -13120.463 -13287.857 -13287.857 323.83514 323.83514 67086.477 67086.477 851.05384 851.05384 Loop time of 82.2517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.848 hours/ns, 12.158 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.782 | 81.782 | 81.782 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048748 | 0.048748 | 0.048748 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36161 | 0.36161 | 0.36161 | 0.0 | 0.44 Other | | 0.05906 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4034 ave 4034 max 4034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107851 ave 107851 max 107851 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215702 ave 215702 max 215702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215702 Ave neighs/atom = 53.9255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.622291634486, Press = -2.30244763714069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13120.463 -13120.463 -13287.857 -13287.857 323.83514 323.83514 67086.477 67086.477 851.05384 851.05384 25000 -13125.292 -13125.292 -13288.112 -13288.112 314.9869 314.9869 67183.145 67183.145 -416.86948 -416.86948 Loop time of 83.52 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.200 hours/ns, 11.973 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.92 | 82.92 | 82.92 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029121 | 0.029121 | 0.029121 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51178 | 0.51178 | 0.51178 | 0.0 | 0.61 Other | | 0.05921 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4046 ave 4046 max 4046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107877 ave 107877 max 107877 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215754 ave 215754 max 215754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215754 Ave neighs/atom = 53.9385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.626735061241, Press = -2.02733937793357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13125.292 -13125.292 -13288.112 -13288.112 314.9869 314.9869 67183.145 67183.145 -416.86948 -416.86948 26000 -13129.392 -13129.392 -13289.396 -13289.396 309.53768 309.53768 67190.015 67190.015 -526.34735 -526.34735 Loop time of 83.2135 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.115 hours/ns, 12.017 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.464 | 82.464 | 82.464 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078736 | 0.078736 | 0.078736 | 0.0 | 0.09 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.55128 | 0.55128 | 0.55128 | 0.0 | 0.66 Other | | 0.1197 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3998 ave 3998 max 3998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107834 ave 107834 max 107834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215668 ave 215668 max 215668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215668 Ave neighs/atom = 53.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.54542050245, Press = -1.0531530242212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13129.392 -13129.392 -13289.396 -13289.396 309.53768 309.53768 67190.015 67190.015 -526.34735 -526.34735 27000 -13124.572 -13124.572 -13285.923 -13285.923 312.14446 312.14446 67144.99 67144.99 119.75017 119.75017 Loop time of 80.5173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.366 hours/ns, 12.420 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.042 | 80.042 | 80.042 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068612 | 0.068612 | 0.068612 | 0.0 | 0.09 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.36744 | 0.36744 | 0.36744 | 0.0 | 0.46 Other | | 0.03901 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4024 ave 4024 max 4024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107848 ave 107848 max 107848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215696 ave 215696 max 215696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215696 Ave neighs/atom = 53.924 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.455758020192, Press = -0.250618905359763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13124.572 -13124.572 -13285.923 -13285.923 312.14446 312.14446 67144.99 67144.99 119.75017 119.75017 28000 -13125.837 -13125.837 -13289.475 -13289.475 316.56903 316.56903 67080.137 67080.137 836.88775 836.88775 Loop time of 76.4003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.131 ns/day, 21.222 hours/ns, 13.089 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.934 | 75.934 | 75.934 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068827 | 0.068827 | 0.068827 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37849 | 0.37849 | 0.37849 | 0.0 | 0.50 Other | | 0.01924 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4053 ave 4053 max 4053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107858 ave 107858 max 107858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215716 ave 215716 max 215716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215716 Ave neighs/atom = 53.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.39143982419, Press = -1.03937094161473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13125.837 -13125.837 -13289.475 -13289.475 316.56903 316.56903 67080.137 67080.137 836.88775 836.88775 29000 -13131.587 -13131.587 -13287.483 -13287.483 301.59052 301.59052 67151.619 67151.619 -12.381919 -12.381919 Loop time of 72.4908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.192 ns/day, 20.136 hours/ns, 13.795 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.083 | 72.083 | 72.083 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048439 | 0.048439 | 0.048439 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3405 | 0.3405 | 0.3405 | 0.0 | 0.47 Other | | 0.01865 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3983 ave 3983 max 3983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107848 ave 107848 max 107848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215696 ave 215696 max 215696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215696 Ave neighs/atom = 53.924 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.343039360274, Press = -2.38027365421108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13131.587 -13131.587 -13287.483 -13287.483 301.59052 301.59052 67151.619 67151.619 -12.381919 -12.381919 30000 -13123.865 -13123.865 -13285.881 -13285.881 313.43061 313.43061 67229.798 67229.798 -783.37753 -783.37753 Loop time of 69.1928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.220 hours/ns, 14.452 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.833 | 68.833 | 68.833 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028389 | 0.028389 | 0.028389 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3122 | 0.3122 | 0.3122 | 0.0 | 0.45 Other | | 0.01895 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4019 ave 4019 max 4019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107859 ave 107859 max 107859 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215718 ave 215718 max 215718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215718 Ave neighs/atom = 53.9295 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.275224973077, Press = -0.853517625882138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13123.865 -13123.865 -13285.881 -13285.881 313.43061 313.43061 67229.798 67229.798 -783.37753 -783.37753 31000 -13121.153 -13121.153 -13284.684 -13284.684 316.36099 316.36099 67147.478 67147.478 201.1498 201.1498 Loop time of 70.0568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.460 hours/ns, 14.274 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.638 | 69.638 | 69.638 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028734 | 0.028734 | 0.028734 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33134 | 0.33134 | 0.33134 | 0.0 | 0.47 Other | | 0.05898 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4039 ave 4039 max 4039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107817 ave 107817 max 107817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215634 ave 215634 max 215634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215634 Ave neighs/atom = 53.9085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.293552233806, Press = 0.267223847311803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13121.153 -13121.153 -13284.684 -13284.684 316.36099 316.36099 67147.478 67147.478 201.1498 201.1498 32000 -13127.116 -13127.116 -13287.292 -13287.292 309.87251 309.87251 67077.693 67077.693 916.84878 916.84878 Loop time of 75.4849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.968 hours/ns, 13.248 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.005 | 75.005 | 75.005 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078957 | 0.078957 | 0.078957 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34154 | 0.34154 | 0.34154 | 0.0 | 0.45 Other | | 0.05896 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4012 ave 4012 max 4012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107817 ave 107817 max 107817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215634 ave 215634 max 215634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215634 Ave neighs/atom = 53.9085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.32531064973, Press = -0.90384732930573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13127.116 -13127.116 -13287.292 -13287.292 309.87251 309.87251 67077.693 67077.693 916.84878 916.84878 33000 -13129.861 -13129.861 -13289.442 -13289.442 308.71932 308.71932 67180.422 67180.422 -407.24733 -407.24733 Loop time of 71.4869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.209 ns/day, 19.857 hours/ns, 13.989 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.076 | 71.076 | 71.076 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070318 | 0.070318 | 0.070318 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32182 | 0.32182 | 0.32182 | 0.0 | 0.45 Other | | 0.01901 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075 ave 4075 max 4075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107855 ave 107855 max 107855 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215710 ave 215710 max 215710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215710 Ave neighs/atom = 53.9275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.28152763852, Press = -3.21238995429126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13129.861 -13129.861 -13289.442 -13289.442 308.71932 308.71932 67180.422 67180.422 -407.24733 -407.24733 34000 -13123.948 -13123.948 -13286.978 -13286.978 315.39287 315.39287 67311.912 67311.912 -1718.422 -1718.422 Loop time of 69.4626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.295 hours/ns, 14.396 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.904 | 68.904 | 68.904 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028954 | 0.028954 | 0.028954 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46018 | 0.46018 | 0.46018 | 0.0 | 0.66 Other | | 0.06908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4055 ave 4055 max 4055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107833 ave 107833 max 107833 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215666 ave 215666 max 215666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215666 Ave neighs/atom = 53.9165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.262347833056, Press = -0.36828046097097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13123.948 -13123.948 -13286.978 -13286.978 315.39287 315.39287 67311.912 67311.912 -1718.422 -1718.422 35000 -13123.345 -13123.345 -13288.204 -13288.204 318.92995 318.92995 67145.061 67145.061 115.76949 115.76949 Loop time of 70.8257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.674 hours/ns, 14.119 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.377 | 70.377 | 70.377 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32118 | 0.32118 | 0.32118 | 0.0 | 0.45 Other | | 0.0188 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4007 ave 4007 max 4007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107816 ave 107816 max 107816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215632 ave 215632 max 215632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215632 Ave neighs/atom = 53.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.24101622488, Press = 0.353689149079388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13123.345 -13123.345 -13288.204 -13288.204 318.92995 318.92995 67145.061 67145.061 115.76949 115.76949 36000 -13128.96 -13128.96 -13289.348 -13289.348 310.28199 310.28199 67079.306 67079.306 758.43655 758.43655 Loop time of 69.5507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.320 hours/ns, 14.378 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.042 | 69.042 | 69.042 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04895 | 0.04895 | 0.04895 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38073 | 0.38073 | 0.38073 | 0.0 | 0.55 Other | | 0.07909 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4058 ave 4058 max 4058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107844 ave 107844 max 107844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215688 ave 215688 max 215688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215688 Ave neighs/atom = 53.922 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.255805698238, Press = -0.877733435891258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13128.96 -13128.96 -13289.348 -13289.348 310.28199 310.28199 67079.306 67079.306 758.43655 758.43655 37000 -13122.163 -13122.163 -13285.741 -13285.741 316.45279 316.45279 67184.142 67184.142 -199.97464 -199.97464 Loop time of 67.8859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.857 hours/ns, 14.731 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.458 | 67.458 | 67.458 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028812 | 0.028812 | 0.028812 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35983 | 0.35983 | 0.35983 | 0.0 | 0.53 Other | | 0.0388 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4034 ave 4034 max 4034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107849 ave 107849 max 107849 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215698 ave 215698 max 215698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215698 Ave neighs/atom = 53.9245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.26774468955, Press = -1.50429924810255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13122.163 -13122.163 -13285.741 -13285.741 316.45279 316.45279 67184.142 67184.142 -199.97464 -199.97464 38000 -13126.512 -13126.512 -13286.564 -13286.564 309.63133 309.63133 67245.694 67245.694 -1043.9725 -1043.9725 Loop time of 66.1555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.377 hours/ns, 15.116 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.869 | 65.869 | 65.869 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048843 | 0.048843 | 0.048843 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21918 | 0.21918 | 0.21918 | 0.0 | 0.33 Other | | 0.01873 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4019 ave 4019 max 4019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107828 ave 107828 max 107828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215656 ave 215656 max 215656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215656 Ave neighs/atom = 53.914 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.254688267053, Press = -0.485816600778216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13126.512 -13126.512 -13286.564 -13286.564 309.63133 309.63133 67245.694 67245.694 -1043.9725 -1043.9725 39000 -13128.926 -13128.926 -13292.076 -13292.076 315.62487 315.62487 67117.446 67117.446 328.78473 328.78473 Loop time of 66.1839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.384 hours/ns, 15.109 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.857 | 65.857 | 65.857 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028769 | 0.028769 | 0.028769 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27968 | 0.27968 | 0.27968 | 0.0 | 0.42 Other | | 0.0187 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4035 ave 4035 max 4035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107835 ave 107835 max 107835 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215670 ave 215670 max 215670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215670 Ave neighs/atom = 53.9175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.267336034731, Press = 1.06803588890969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13128.926 -13128.926 -13292.076 -13292.076 315.62487 315.62487 67117.446 67117.446 328.78473 328.78473 40000 -13122.965 -13122.965 -13284.765 -13284.765 313.01348 313.01348 67034.863 67034.863 1546.2799 1546.2799 Loop time of 66.0789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.355 hours/ns, 15.133 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.752 | 65.752 | 65.752 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048783 | 0.048783 | 0.048783 | 0.0 | 0.07 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23926 | 0.23926 | 0.23926 | 0.0 | 0.36 Other | | 0.03885 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3982 ave 3982 max 3982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107851 ave 107851 max 107851 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215702 ave 215702 max 215702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215702 Ave neighs/atom = 53.9255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.273247383321, Press = -0.80821548892754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13122.965 -13122.965 -13284.765 -13284.765 313.01348 313.01348 67034.863 67034.863 1546.2799 1546.2799 41000 -13121.364 -13121.364 -13284.388 -13284.388 315.38077 315.38077 67179.262 67179.262 -79.211736 -79.211736 Loop time of 66.4899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.469 hours/ns, 15.040 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.931 | 65.931 | 65.931 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048815 | 0.048815 | 0.048815 | 0.0 | 0.07 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.47147 | 0.47147 | 0.47147 | 0.0 | 0.71 Other | | 0.03887 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4027 ave 4027 max 4027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107864 ave 107864 max 107864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215728 ave 215728 max 215728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215728 Ave neighs/atom = 53.932 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.267513790179, Press = -1.05257055354123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13121.364 -13121.364 -13284.388 -13284.388 315.38077 315.38077 67179.262 67179.262 -79.211736 -79.211736 42000 -13126.153 -13126.153 -13287.91 -13287.91 312.92973 312.92973 67196.979 67196.979 -489.28431 -489.28431 Loop time of 66.3839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.440 hours/ns, 15.064 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.956 | 65.956 | 65.956 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048708 | 0.048708 | 0.048708 | 0.0 | 0.07 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.32064 | 0.32064 | 0.32064 | 0.0 | 0.48 Other | | 0.05889 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4009 ave 4009 max 4009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107854 ave 107854 max 107854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215708 ave 215708 max 215708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215708 Ave neighs/atom = 53.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.32720260137, Press = -0.524433255376968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13126.153 -13126.153 -13287.91 -13287.91 312.92973 312.92973 67196.979 67196.979 -489.28431 -489.28431 43000 -13122.669 -13122.669 -13286.609 -13286.609 317.15302 317.15302 67150.222 67150.222 118.72823 118.72823 Loop time of 66.1021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.362 hours/ns, 15.128 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.733 | 65.733 | 65.733 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048882 | 0.048882 | 0.048882 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30125 | 0.30125 | 0.30125 | 0.0 | 0.46 Other | | 0.01887 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4011 ave 4011 max 4011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107865 ave 107865 max 107865 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215730 ave 215730 max 215730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215730 Ave neighs/atom = 53.9325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67156.488779378 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0