# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850997872650624*${_u_distance} variable latticeconst_converted equal 2.850997872650624*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099787265062 Lattice spacing in x,y,z = 2.851 2.851 2.851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000299931 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_652425777808_000-files/b'Fe3C_library_Liyanage_2014.meam' Fe C ./SM_652425777808_000-files/b'Fe3C_Liyanage_2014.meam' Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.4491764686 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4491764686/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4491764686/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4491764686/(1*1*${_u_distance}) variable V0_metal equal 23173.4491764686/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4491764686*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4491764686 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 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) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8479.084 -8479.084 -8559.9991 -8559.9991 313.15 313.15 23173.449 23173.449 3729.5609 3729.5609 1000 -8404.9617 -8404.9617 -8487.9549 -8487.9549 321.19224 321.19224 23457.711 23457.711 2095.7475 2095.7475 Loop time of 106.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.583 hours/ns, 9.390 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.87 | 105.87 | 105.87 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11791 | 0.11791 | 0.11791 | 0.0 | 0.11 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.45912 | 0.45912 | 0.45912 | 0.0 | 0.43 Other | | 0.05243 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8404.9617 -8404.9617 -8487.9549 -8487.9549 321.19224 321.19224 23457.711 23457.711 2095.7475 2095.7475 2000 -8399.0742 -8399.0742 -8481.4103 -8481.4103 318.64932 318.64932 23490.368 23490.368 1381.8029 1381.8029 Loop time of 102.949 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.597 hours/ns, 9.714 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.49 | 102.49 | 102.49 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14734 | 0.14734 | 0.14734 | 0.0 | 0.14 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29781 | 0.29781 | 0.29781 | 0.0 | 0.29 Other | | 0.01214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107995 ave 107995 max 107995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215990 ave 215990 max 215990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215990 Ave neighs/atom = 107.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8399.0742 -8399.0742 -8481.4103 -8481.4103 318.64932 318.64932 23490.368 23490.368 1381.8029 1381.8029 3000 -8405.6368 -8405.6368 -8483.5064 -8483.5064 301.36367 301.36367 23480.456 23480.456 1394.0984 1394.0984 Loop time of 100.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.785 hours/ns, 9.997 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.601 | 99.601 | 99.601 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057005 | 0.057005 | 0.057005 | 0.0 | 0.06 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.3274 | 0.3274 | 0.3274 | 0.0 | 0.33 Other | | 0.04185 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107446 ave 107446 max 107446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214892 ave 214892 max 214892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214892 Ave neighs/atom = 107.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8405.6368 -8405.6368 -8483.5064 -8483.5064 301.36367 301.36367 23480.456 23480.456 1394.0984 1394.0984 4000 -8400.5421 -8400.5421 -8480.4523 -8480.4523 309.26047 309.26047 23489.266 23489.266 1791.9159 1791.9159 Loop time of 100.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.860 ns/day, 27.920 hours/ns, 9.949 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.03 | 100.03 | 100.03 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2067 | 0.2067 | 0.2067 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20652 | 0.20652 | 0.20652 | 0.0 | 0.21 Other | | 0.07192 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107645 ave 107645 max 107645 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215290 ave 215290 max 215290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215290 Ave neighs/atom = 107.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8400.5421 -8400.5421 -8480.4523 -8480.4523 309.26047 309.26047 23489.266 23489.266 1791.9159 1791.9159 5000 -8402.3988 -8402.3988 -8483.4209 -8483.4209 313.56403 313.56403 23488.358 23488.358 1128.1724 1128.1724 Loop time of 99.7592 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.711 hours/ns, 10.024 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.362 | 99.362 | 99.362 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086901 | 0.086901 | 0.086901 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26795 | 0.26795 | 0.26795 | 0.0 | 0.27 Other | | 0.04195 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107498 ave 107498 max 107498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214996 ave 214996 max 214996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214996 Ave neighs/atom = 107.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 307.381848580698, Press = -125.171236766893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8402.3988 -8402.3988 -8483.4209 -8483.4209 313.56403 313.56403 23488.358 23488.358 1128.1724 1128.1724 6000 -8407.083 -8407.083 -8483.8227 -8483.8227 296.99076 296.99076 23467.543 23467.543 2251.0739 2251.0739 Loop time of 100.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.861 ns/day, 27.873 hours/ns, 9.966 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.863 | 99.863 | 99.863 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14654 | 0.14654 | 0.14654 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28995 | 0.28995 | 0.28995 | 0.0 | 0.29 Other | | 0.04283 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107839 ave 107839 max 107839 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215678 ave 215678 max 215678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215678 Ave neighs/atom = 107.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.96882286343, Press = -12.2627114509432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8407.083 -8407.083 -8483.8227 -8483.8227 296.99076 296.99076 23467.543 23467.543 2251.0739 2251.0739 7000 -8400.2252 -8400.2252 -8482.8847 -8482.8847 319.90095 319.90095 23457.816 23457.816 3824.8395 3824.8395 Loop time of 99.2034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.557 hours/ns, 10.080 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.683 | 98.683 | 98.683 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11639 | 0.11639 | 0.11639 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.39173 | 0.39173 | 0.39173 | 0.0 | 0.39 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107770 ave 107770 max 107770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215540 ave 215540 max 215540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215540 Ave neighs/atom = 107.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.473868328801, Press = 2.55058184802039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8400.2252 -8400.2252 -8482.8847 -8482.8847 319.90095 319.90095 23457.816 23457.816 3824.8395 3824.8395 8000 -8402.6145 -8402.6145 -8483.409 -8483.409 312.68306 312.68306 23455.768 23455.768 3737.892 3737.892 Loop time of 99.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.545 hours/ns, 10.084 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.643 | 98.643 | 98.643 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17624 | 0.17624 | 0.17624 | 0.0 | 0.18 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33235 | 0.33235 | 0.33235 | 0.0 | 0.34 Other | | 0.01152 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107984 ave 107984 max 107984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215968 ave 215968 max 215968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215968 Ave neighs/atom = 107.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.085215141361, Press = -2.63122180721508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8402.6145 -8402.6145 -8483.409 -8483.409 312.68306 312.68306 23455.768 23455.768 3737.892 3737.892 9000 -8403.3757 -8403.3757 -8486.2258 -8486.2258 320.63866 320.63866 23475.393 23475.393 1423.2792 1423.2792 Loop time of 96.5714 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.825 hours/ns, 10.355 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.114 | 96.114 | 96.114 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026059 | 0.026059 | 0.026059 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38985 | 0.38985 | 0.38985 | 0.0 | 0.40 Other | | 0.04171 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107918 ave 107918 max 107918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215836 ave 215836 max 215836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215836 Ave neighs/atom = 107.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.099571765178, Press = -5.5875345363826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8403.3757 -8403.3757 -8486.2258 -8486.2258 320.63866 320.63866 23475.393 23475.393 1423.2792 1423.2792 10000 -8401.18 -8401.18 -8483.2182 -8483.2182 317.49623 317.49623 23482.997 23482.997 1644.97 1644.97 Loop time of 94.2967 on 1 procs for 1000 steps with 2000 atoms Performance: 0.916 ns/day, 26.194 hours/ns, 10.605 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.82 | 93.82 | 93.82 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22656 | 0.22656 | 0.22656 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20893 | 0.20893 | 0.20893 | 0.0 | 0.22 Other | | 0.04162 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107929 ave 107929 max 107929 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215858 ave 215858 max 215858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215858 Ave neighs/atom = 107.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.021106856707, Press = -9.58824345515535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8401.18 -8401.18 -8483.2182 -8483.2182 317.49623 317.49623 23482.997 23482.997 1644.97 1644.97 11000 -8400.825 -8400.825 -8482.4884 -8482.4884 316.04606 316.04606 23497.851 23497.851 465.09332 465.09332 Loop time of 95.1167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.421 hours/ns, 10.513 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.628 | 94.628 | 94.628 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076269 | 0.076269 | 0.076269 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.40044 | 0.40044 | 0.40044 | 0.0 | 0.42 Other | | 0.01174 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107765 ave 107765 max 107765 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215530 ave 215530 max 215530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215530 Ave neighs/atom = 107.765 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.981762991632, Press = -5.78328414681078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8400.825 -8400.825 -8482.4884 -8482.4884 316.04606 316.04606 23497.851 23497.851 465.09332 465.09332 12000 -8404.1452 -8404.1452 -8482.9567 -8482.9567 305.00849 305.00849 23490.946 23490.946 839.33387 839.33387 Loop time of 91.9764 on 1 procs for 1000 steps with 2000 atoms Performance: 0.939 ns/day, 25.549 hours/ns, 10.872 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.636 | 91.636 | 91.636 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10928 | 0.10928 | 0.10928 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18921 | 0.18921 | 0.18921 | 0.0 | 0.21 Other | | 0.04158 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107469 ave 107469 max 107469 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214938 ave 214938 max 214938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214938 Ave neighs/atom = 107.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.335554755641, Press = -4.50471282751597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8404.1452 -8404.1452 -8482.9567 -8482.9567 305.00849 305.00849 23490.946 23490.946 839.33387 839.33387 13000 -8401.593 -8401.593 -8481.8048 -8481.8048 310.42805 310.42805 23500.164 23500.164 642.16573 642.16573 Loop time of 93.3029 on 1 procs for 1000 steps with 2000 atoms Performance: 0.926 ns/day, 25.917 hours/ns, 10.718 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.934 | 92.934 | 92.934 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056447 | 0.056447 | 0.056447 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28033 | 0.28033 | 0.28033 | 0.0 | 0.30 Other | | 0.03177 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107619 ave 107619 max 107619 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215238 ave 215238 max 215238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215238 Ave neighs/atom = 107.619 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.422617362897, Press = -3.84195419163508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8401.593 -8401.593 -8481.8048 -8481.8048 310.42805 310.42805 23500.164 23500.164 642.16573 642.16573 14000 -8402.8244 -8402.8244 -8483.659 -8483.659 312.83831 312.83831 23498.327 23498.327 292.53218 292.53218 Loop time of 87.7295 on 1 procs for 1000 steps with 2000 atoms Performance: 0.985 ns/day, 24.369 hours/ns, 11.399 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.134 | 87.134 | 87.134 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24177 | 0.24177 | 0.24177 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34203 | 0.34203 | 0.34203 | 0.0 | 0.39 Other | | 0.0118 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107516 ave 107516 max 107516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215032 ave 215032 max 215032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215032 Ave neighs/atom = 107.516 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.081020996885, Press = -2.99471230280481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8402.8244 -8402.8244 -8483.659 -8483.659 312.83831 312.83831 23498.327 23498.327 292.53218 292.53218 15000 -8404.232 -8404.232 -8485.9296 -8485.9296 316.17792 316.17792 23496.153 23496.153 169.05649 169.05649 Loop time of 84.8126 on 1 procs for 1000 steps with 2000 atoms Performance: 1.019 ns/day, 23.559 hours/ns, 11.791 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.374 | 84.374 | 84.374 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11633 | 0.11633 | 0.11633 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20994 | 0.20994 | 0.20994 | 0.0 | 0.25 Other | | 0.1119 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107747 ave 107747 max 107747 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215494 ave 215494 max 215494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215494 Ave neighs/atom = 107.747 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.040263729541, Press = -4.04898854783976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8404.232 -8404.232 -8485.9296 -8485.9296 316.17792 316.17792 23496.153 23496.153 169.05649 169.05649 16000 -8399.9368 -8399.9368 -8483.3678 -8483.3678 322.88629 322.88629 23501.5 23501.5 218.96494 218.96494 Loop time of 85.6299 on 1 procs for 1000 steps with 2000 atoms Performance: 1.009 ns/day, 23.786 hours/ns, 11.678 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.181 | 85.181 | 85.181 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056409 | 0.056409 | 0.056409 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30081 | 0.30081 | 0.30081 | 0.0 | 0.35 Other | | 0.09201 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107919 ave 107919 max 107919 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215838 ave 215838 max 215838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215838 Ave neighs/atom = 107.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.260033068123, Press = -1.18891668936374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8399.9368 -8399.9368 -8483.3678 -8483.3678 322.88629 322.88629 23501.5 23501.5 218.96494 218.96494 17000 -8404.0304 -8404.0304 -8484.4079 -8484.4079 311.06903 311.06903 23482.143 23482.143 1275.5888 1275.5888 Loop time of 79.5017 on 1 procs for 1000 steps with 2000 atoms Performance: 1.087 ns/day, 22.084 hours/ns, 12.578 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.193 | 79.193 | 79.193 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076149 | 0.076149 | 0.076149 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.20048 | 0.20048 | 0.20048 | 0.0 | 0.25 Other | | 0.03154 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107586 ave 107586 max 107586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215172 ave 215172 max 215172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215172 Ave neighs/atom = 107.586 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.385015123943, Press = -0.813797931052648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8404.0304 -8404.0304 -8484.4079 -8484.4079 311.06903 311.06903 23482.143 23482.143 1275.5888 1275.5888 18000 -8398.5433 -8398.5433 -8483.5684 -8483.5684 329.05586 329.05586 23468.651 23468.651 2618.3022 2618.3022 Loop time of 73.1749 on 1 procs for 1000 steps with 2000 atoms Performance: 1.181 ns/day, 20.326 hours/ns, 13.666 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.703 | 72.703 | 72.703 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096303 | 0.096303 | 0.096303 | 0.0 | 0.13 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.34327 | 0.34327 | 0.34327 | 0.0 | 0.47 Other | | 0.03196 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107680 ave 107680 max 107680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215360 ave 215360 max 215360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215360 Ave neighs/atom = 107.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.428049085283, Press = 0.424834810529178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8398.5433 -8398.5433 -8483.5684 -8483.5684 329.05586 329.05586 23468.651 23468.651 2618.3022 2618.3022 19000 -8403.634 -8403.634 -8483.139 -8483.139 307.69245 307.69245 23459.453 23459.453 3256.5106 3256.5106 Loop time of 70.4342 on 1 procs for 1000 steps with 2000 atoms Performance: 1.227 ns/day, 19.565 hours/ns, 14.198 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.146 | 70.146 | 70.146 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086301 | 0.086301 | 0.086301 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19026 | 0.19026 | 0.19026 | 0.0 | 0.27 Other | | 0.01183 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107772 ave 107772 max 107772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215544 ave 215544 max 215544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215544 Ave neighs/atom = 107.772 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.593149659885, Press = -0.795641767599662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8403.634 -8403.634 -8483.139 -8483.139 307.69245 307.69245 23459.453 23459.453 3256.5106 3256.5106 20000 -8402.0185 -8402.0185 -8485.1118 -8485.1118 321.57983 321.57983 23476.426 23476.426 1675.4295 1675.4295 Loop time of 69.5935 on 1 procs for 1000 steps with 2000 atoms Performance: 1.241 ns/day, 19.332 hours/ns, 14.369 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.306 | 69.306 | 69.306 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066043 | 0.066043 | 0.066043 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20955 | 0.20955 | 0.20955 | 0.0 | 0.30 Other | | 0.01155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107833 ave 107833 max 107833 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215666 ave 215666 max 215666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215666 Ave neighs/atom = 107.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.544644895037, Press = -1.08582875844896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8402.0185 -8402.0185 -8485.1118 -8485.1118 321.57983 321.57983 23476.426 23476.426 1675.4295 1675.4295 21000 -8402.2858 -8402.2858 -8485.0672 -8485.0672 320.37258 320.37258 23484.471 23484.471 916.99691 916.99691 Loop time of 68.9707 on 1 procs for 1000 steps with 2000 atoms Performance: 1.253 ns/day, 19.159 hours/ns, 14.499 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.522 | 68.522 | 68.522 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1064 | 0.1064 | 0.1064 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27034 | 0.27034 | 0.27034 | 0.0 | 0.39 Other | | 0.0718 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107845 ave 107845 max 107845 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215690 ave 215690 max 215690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215690 Ave neighs/atom = 107.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.298599443374, Press = -1.55786860191033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8402.2858 -8402.2858 -8485.0672 -8485.0672 320.37258 320.37258 23484.471 23484.471 916.99691 916.99691 22000 -8404.7882 -8404.7882 -8485.1442 -8485.1442 310.98572 310.98572 23486.496 23486.496 709.99301 709.99301 Loop time of 66.9461 on 1 procs for 1000 steps with 2000 atoms Performance: 1.291 ns/day, 18.596 hours/ns, 14.937 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.649 | 66.649 | 66.649 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065756 | 0.065756 | 0.065756 | 0.0 | 0.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19985 | 0.19985 | 0.19985 | 0.0 | 0.30 Other | | 0.03151 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107656 ave 107656 max 107656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215312 ave 215312 max 215312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215312 Ave neighs/atom = 107.656 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.256419826579, Press = -1.82461053106203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8404.7882 -8404.7882 -8485.1442 -8485.1442 310.98572 310.98572 23486.496 23486.496 709.99301 709.99301 23000 -8397.8471 -8397.8471 -8480.7981 -8480.7981 321.02925 321.02925 23499.748 23499.748 949.23391 949.23391 Loop time of 63.2293 on 1 procs for 1000 steps with 2000 atoms Performance: 1.366 ns/day, 17.564 hours/ns, 15.815 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.747 | 62.747 | 62.747 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081367 | 0.081367 | 0.081367 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3495 | 0.3495 | 0.3495 | 0.0 | 0.55 Other | | 0.05163 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107655 ave 107655 max 107655 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215310 ave 215310 max 215310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215310 Ave neighs/atom = 107.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.466407852718, Press = -2.80242032268589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8397.8471 -8397.8471 -8480.7981 -8480.7981 321.02925 321.02925 23499.748 23499.748 949.23391 949.23391 24000 -8402.0948 -8402.0948 -8483.1196 -8483.1196 313.57448 313.57448 23495.924 23495.924 582.92511 582.92511 Loop time of 63.1204 on 1 procs for 1000 steps with 2000 atoms Performance: 1.369 ns/day, 17.533 hours/ns, 15.843 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.721 | 62.721 | 62.721 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26102 | 0.26102 | 0.26102 | 0.0 | 0.41 Other | | 0.03172 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107485 ave 107485 max 107485 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214970 ave 214970 max 214970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214970 Ave neighs/atom = 107.485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.420924185295, Press = -1.55613498135124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8402.0948 -8402.0948 -8483.1196 -8483.1196 313.57448 313.57448 23495.924 23495.924 582.92511 582.92511 25000 -8406.2545 -8406.2545 -8485.6826 -8485.6826 307.39529 307.39529 23483.818 23483.818 1077.2961 1077.2961 Loop time of 62.0057 on 1 procs for 1000 steps with 2000 atoms Performance: 1.393 ns/day, 17.224 hours/ns, 16.128 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.74 | 61.74 | 61.74 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025961 | 0.025961 | 0.025961 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2278 | 0.2278 | 0.2278 | 0.0 | 0.37 Other | | 0.01167 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107729 ave 107729 max 107729 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215458 ave 215458 max 215458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215458 Ave neighs/atom = 107.729 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.35093405619, Press = -1.68210505267866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8406.2545 -8406.2545 -8485.6826 -8485.6826 307.39529 307.39529 23483.818 23483.818 1077.2961 1077.2961 26000 -8399.3989 -8399.3989 -8481.5286 -8481.5286 317.85069 317.85069 23496.737 23496.737 1137.052 1137.052 Loop time of 62.8747 on 1 procs for 1000 steps with 2000 atoms Performance: 1.374 ns/day, 17.465 hours/ns, 15.905 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.516 | 62.516 | 62.516 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066071 | 0.066071 | 0.066071 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2305 | 0.2305 | 0.2305 | 0.0 | 0.37 Other | | 0.0622 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108000 ave 108000 max 108000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 108 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.243627663977, Press = -1.53206207239649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8399.3989 -8399.3989 -8481.5286 -8481.5286 317.85069 317.85069 23496.737 23496.737 1137.052 1137.052 27000 -8402.7051 -8402.7051 -8482.4969 -8482.4969 308.80253 308.80253 23467.419 23467.419 3037.3857 3037.3857 Loop time of 61.9739 on 1 procs for 1000 steps with 2000 atoms Performance: 1.394 ns/day, 17.215 hours/ns, 16.136 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.728 | 61.728 | 61.728 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025645 | 0.025645 | 0.025645 | 0.0 | 0.04 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18843 | 0.18843 | 0.18843 | 0.0 | 0.30 Other | | 0.03173 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107650 ave 107650 max 107650 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215300 ave 215300 max 215300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215300 Ave neighs/atom = 107.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.288628125387, Press = -1.35624022843799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8402.7051 -8402.7051 -8482.4969 -8482.4969 308.80253 308.80253 23467.419 23467.419 3037.3857 3037.3857 28000 -8399.8291 -8399.8291 -8481.4385 -8481.4385 315.83692 315.83692 23464.178 23464.178 3532.8348 3532.8348 Loop time of 60.6119 on 1 procs for 1000 steps with 2000 atoms Performance: 1.425 ns/day, 16.837 hours/ns, 16.498 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.344 | 60.344 | 60.344 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045711 | 0.045711 | 0.045711 | 0.0 | 0.08 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.1903 | 0.1903 | 0.1903 | 0.0 | 0.31 Other | | 0.03139 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107768 ave 107768 max 107768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215536 ave 215536 max 215536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215536 Ave neighs/atom = 107.768 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.360620702315, Press = -0.791883750239229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8399.8291 -8399.8291 -8481.4385 -8481.4385 315.83692 315.83692 23464.178 23464.178 3532.8348 3532.8348 29000 -8402.5064 -8402.5064 -8482.9406 -8482.9406 311.28849 311.28849 23463.298 23463.298 3125.2718 3125.2718 Loop time of 61.3054 on 1 procs for 1000 steps with 2000 atoms Performance: 1.409 ns/day, 17.029 hours/ns, 16.312 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.916 | 60.916 | 60.916 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066154 | 0.066154 | 0.066154 | 0.0 | 0.11 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.31131 | 0.31131 | 0.31131 | 0.0 | 0.51 Other | | 0.01176 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107790 ave 107790 max 107790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215580 ave 215580 max 215580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215580 Ave neighs/atom = 107.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.439614106248, Press = -2.035561110506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8402.5064 -8402.5064 -8482.9406 -8482.9406 311.28849 311.28849 23463.298 23463.298 3125.2718 3125.2718 30000 -8398.6613 -8398.6613 -8482.3847 -8482.3847 324.01799 324.01799 23488.167 23488.167 1536.3661 1536.3661 Loop time of 61.1459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.413 ns/day, 16.985 hours/ns, 16.354 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.87 | 60.87 | 60.87 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045892 | 0.045892 | 0.045892 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16864 | 0.16864 | 0.16864 | 0.0 | 0.28 Other | | 0.06157 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107813 ave 107813 max 107813 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215626 ave 215626 max 215626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215626 Ave neighs/atom = 107.813 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.472958534259, Press = -1.17467082721363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8398.6613 -8398.6613 -8482.3847 -8482.3847 324.01799 324.01799 23488.167 23488.167 1536.3661 1536.3661 31000 -8403.6275 -8403.6275 -8483.9098 -8483.9098 310.70095 310.70095 23495.105 23495.105 573.05493 573.05493 Loop time of 61.6032 on 1 procs for 1000 steps with 2000 atoms Performance: 1.403 ns/day, 17.112 hours/ns, 16.233 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.28 | 61.28 | 61.28 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10608 | 0.10608 | 0.10608 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2058 | 0.2058 | 0.2058 | 0.0 | 0.33 Other | | 0.01162 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107584 ave 107584 max 107584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215168 ave 215168 max 215168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215168 Ave neighs/atom = 107.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.568179141574, Press = -1.1911152584237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8403.6275 -8403.6275 -8483.9098 -8483.9098 310.70095 310.70095 23495.105 23495.105 573.05493 573.05493 32000 -8402.7494 -8402.7494 -8483.7722 -8483.7722 313.56656 313.56656 23503.164 23503.164 159.48948 159.48948 Loop time of 59.943 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.651 hours/ns, 16.683 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.595 | 59.595 | 59.595 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086053 | 0.086053 | 0.086053 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22999 | 0.22999 | 0.22999 | 0.0 | 0.38 Other | | 0.03147 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107640 ave 107640 max 107640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215280 ave 215280 max 215280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215280 Ave neighs/atom = 107.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.607602259933, Press = -1.98824255840167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8402.7494 -8402.7494 -8483.7722 -8483.7722 313.56656 313.56656 23503.164 23503.164 159.48948 159.48948 33000 -8401.8081 -8401.8081 -8482.7148 -8482.7148 313.11748 313.11748 23515.727 23515.727 -613.68464 -613.68464 Loop time of 54.4778 on 1 procs for 1000 steps with 2000 atoms Performance: 1.586 ns/day, 15.133 hours/ns, 18.356 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.121 | 54.121 | 54.121 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085778 | 0.085778 | 0.085778 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25993 | 0.25993 | 0.25993 | 0.0 | 0.48 Other | | 0.01152 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107771 ave 107771 max 107771 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215542 ave 215542 max 215542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215542 Ave neighs/atom = 107.771 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.479992628506, Press = -2.10496544856052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8401.8081 -8401.8081 -8482.7148 -8482.7148 313.11748 313.11748 23515.727 23515.727 -613.68464 -613.68464 34000 -8405.9081 -8405.9081 -8484.9488 -8484.9488 305.89566 305.89566 23503.962 23503.962 -375.87945 -375.87945 Loop time of 55.8424 on 1 procs for 1000 steps with 2000 atoms Performance: 1.547 ns/day, 15.512 hours/ns, 17.908 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.512 | 55.512 | 55.512 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045985 | 0.045985 | 0.045985 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27334 | 0.27334 | 0.27334 | 0.0 | 0.49 Other | | 0.01148 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107695 ave 107695 max 107695 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215390 ave 215390 max 215390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215390 Ave neighs/atom = 107.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.418628750224, Press = -2.20598094610343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8405.9081 -8405.9081 -8484.9488 -8484.9488 305.89566 305.89566 23503.962 23503.962 -375.87945 -375.87945 35000 -8400.6052 -8400.6052 -8482.7461 -8482.7461 317.89373 317.89373 23508.326 23508.326 -134.29277 -134.29277 Loop time of 53.5281 on 1 procs for 1000 steps with 2000 atoms Performance: 1.614 ns/day, 14.869 hours/ns, 18.682 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.28 | 53.28 | 53.28 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085937 | 0.085937 | 0.085937 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15026 | 0.15026 | 0.15026 | 0.0 | 0.28 Other | | 0.01168 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107715 ave 107715 max 107715 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215430 ave 215430 max 215430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215430 Ave neighs/atom = 107.715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.35392746886, Press = -1.94113284597239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8400.6052 -8400.6052 -8482.7461 -8482.7461 317.89373 317.89373 23508.326 23508.326 -134.29277 -134.29277 36000 -8405.0961 -8405.0961 -8484.8094 -8484.8094 308.49869 308.49869 23497.673 23497.673 -12.903566 -12.903566 Loop time of 50.3145 on 1 procs for 1000 steps with 2000 atoms Performance: 1.717 ns/day, 13.976 hours/ns, 19.875 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.987 | 49.987 | 49.987 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065753 | 0.065753 | 0.065753 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23037 | 0.23037 | 0.23037 | 0.0 | 0.46 Other | | 0.03149 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107570 ave 107570 max 107570 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215140 ave 215140 max 215140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215140 Ave neighs/atom = 107.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.292213208011, Press = -1.63132114689022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8405.0961 -8405.0961 -8484.8094 -8484.8094 308.49869 308.49869 23497.673 23497.673 -12.903566 -12.903566 37000 -8402.5334 -8402.5334 -8483.9145 -8483.9145 314.95331 314.95331 23496.692 23496.692 284.70944 284.70944 Loop time of 49.3897 on 1 procs for 1000 steps with 2000 atoms Performance: 1.749 ns/day, 13.719 hours/ns, 20.247 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.142 | 49.142 | 49.142 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025631 | 0.025631 | 0.025631 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19069 | 0.19069 | 0.19069 | 0.0 | 0.39 Other | | 0.03157 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107766 ave 107766 max 107766 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215532 ave 215532 max 215532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215532 Ave neighs/atom = 107.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.334342076578, Press = -0.805213045808742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8402.5334 -8402.5334 -8483.9145 -8483.9145 314.95331 314.95331 23496.692 23496.692 284.70944 284.70944 38000 -8399.542 -8399.542 -8480.8364 -8480.8364 314.61771 314.61771 23481.919 23481.919 2444.6937 2444.6937 Loop time of 48.5908 on 1 procs for 1000 steps with 2000 atoms Performance: 1.778 ns/day, 13.497 hours/ns, 20.580 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.344 | 48.344 | 48.344 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045474 | 0.045474 | 0.045474 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16994 | 0.16994 | 0.16994 | 0.0 | 0.35 Other | | 0.03144 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107738 ave 107738 max 107738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215476 ave 215476 max 215476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215476 Ave neighs/atom = 107.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.373500400857, Press = 0.442161708339459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8399.542 -8399.542 -8480.8364 -8480.8364 314.61771 314.61771 23481.919 23481.919 2444.6937 2444.6937 39000 -8402.131 -8402.131 -8483.2889 -8483.2889 314.08956 314.08956 23482.327 23482.327 1736.2535 1736.2535 Loop time of 48.724 on 1 procs for 1000 steps with 2000 atoms Performance: 1.773 ns/day, 13.534 hours/ns, 20.524 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.461 | 48.461 | 48.461 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049113 | 0.049113 | 0.049113 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20132 | 0.20132 | 0.20132 | 0.0 | 0.41 Other | | 0.01227 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107767 ave 107767 max 107767 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215534 ave 215534 max 215534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215534 Ave neighs/atom = 107.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.378980363543, Press = 0.774144659822299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8402.131 -8402.131 -8483.2889 -8483.2889 314.08956 314.08956 23482.327 23482.327 1736.2535 1736.2535 40000 -8400.8316 -8400.8316 -8481.9003 -8481.9003 313.74429 313.74429 23486.933 23486.933 1798.9398 1798.9398 Loop time of 47.8767 on 1 procs for 1000 steps with 2000 atoms Performance: 1.805 ns/day, 13.299 hours/ns, 20.887 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.609 | 47.609 | 47.609 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065813 | 0.065813 | 0.065813 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19045 | 0.19045 | 0.19045 | 0.0 | 0.40 Other | | 0.01155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107823 ave 107823 max 107823 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215646 ave 215646 max 215646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215646 Ave neighs/atom = 107.823 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.310703819011, Press = 0.37587352507683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8400.8316 -8400.8316 -8481.9003 -8481.9003 313.74429 313.74429 23486.933 23486.933 1798.9398 1798.9398 41000 -8402.6355 -8402.6355 -8484.159 -8484.159 315.50464 315.50464 23495.721 23495.721 437.7042 437.7042 Loop time of 47.2957 on 1 procs for 1000 steps with 2000 atoms Performance: 1.827 ns/day, 13.138 hours/ns, 21.144 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.089 | 47.089 | 47.089 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045694 | 0.045694 | 0.045694 | 0.0 | 0.10 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.32 Other | | 0.01157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107795 ave 107795 max 107795 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215590 ave 215590 max 215590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215590 Ave neighs/atom = 107.795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23504.818412317 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0