# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.654274336993694*${_u_distance} variable latticeconst_converted equal 3.654274336993694*1 lattice bcc ${latticeconst_converted} lattice bcc 3.65427433699369 Lattice spacing in x,y,z = 3.65427 3.65427 3.65427 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.5427 36.5427 36.5427) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00030303 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Na mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48798.1596979135 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48798.1596979135/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48798.1596979135/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48798.1596979135/(1*1*${_u_distance}) variable V0_metal equal 48798.1596979135/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48798.1596979135*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48798.1596979135 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 17.59 | 17.59 | 17.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11663.472 -11663.472 -11728.884 -11728.884 253.15 253.15 48798.16 48798.16 1431.7644 1431.7644 1000 -11796.46 -11796.46 -11907.783 -11907.783 430.83191 430.83191 48525.828 48525.828 1813.8786 1813.8786 Loop time of 45.0482 on 1 procs for 1000 steps with 2000 atoms Performance: 1.918 ns/day, 12.513 hours/ns, 22.198 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.287 | 43.287 | 43.287 | 0.0 | 96.09 Neigh | 1.2348 | 1.2348 | 1.2348 | 0.0 | 2.74 Comm | 0.24269 | 0.24269 | 0.24269 | 0.0 | 0.54 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18533 | 0.18533 | 0.18533 | 0.0 | 0.41 Other | | 0.0987 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17266 ave 17266 max 17266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97242e+06 ave 2.97242e+06 max 2.97242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972416 Ave neighs/atom = 1486.21 Neighbor list builds = 6 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11796.46 -11796.46 -11907.783 -11907.783 430.83191 430.83191 48525.828 48525.828 1813.8786 1813.8786 2000 -11864.729 -11864.729 -11929.49 -11929.49 250.6318 250.6318 48501.106 48501.106 -1144.64 -1144.64 Loop time of 44.3037 on 1 procs for 1000 steps with 2000 atoms Performance: 1.950 ns/day, 12.307 hours/ns, 22.571 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.449 | 43.449 | 43.449 | 0.0 | 98.07 Neigh | 0.21103 | 0.21103 | 0.21103 | 0.0 | 0.48 Comm | 0.27818 | 0.27818 | 0.27818 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3274 | 0.3274 | 0.3274 | 0.0 | 0.74 Other | | 0.03857 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17256 ave 17256 max 17256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97731e+06 ave 2.97731e+06 max 2.97731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2977306 Ave neighs/atom = 1488.65 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11864.729 -11864.729 -11929.49 -11929.49 250.6318 250.6318 48501.106 48501.106 -1144.64 -1144.64 3000 -11861.097 -11861.097 -11925.478 -11925.478 249.16145 249.16145 48532.656 48532.656 -2455.1675 -2455.1675 Loop time of 38.7769 on 1 procs for 1000 steps with 2000 atoms Performance: 2.228 ns/day, 10.771 hours/ns, 25.789 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.184 | 38.184 | 38.184 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32703 | 0.32703 | 0.32703 | 0.0 | 0.84 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22771 | 0.22771 | 0.22771 | 0.0 | 0.59 Other | | 0.03843 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17286 ave 17286 max 17286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97348e+06 ave 2.97348e+06 max 2.97348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973480 Ave neighs/atom = 1486.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11861.097 -11861.097 -11925.478 -11925.478 249.16145 249.16145 48532.656 48532.656 -2455.1675 -2455.1675 4000 -11866.165 -11866.165 -11931.074 -11931.074 251.20734 251.20734 48499.848 48499.848 -1210.3514 -1210.3514 Loop time of 36.0083 on 1 procs for 1000 steps with 2000 atoms Performance: 2.399 ns/day, 10.002 hours/ns, 27.771 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.569 | 35.569 | 35.569 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22622 | 0.22622 | 0.22622 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17445 | 0.17445 | 0.17445 | 0.0 | 0.48 Other | | 0.03865 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17256 ave 17256 max 17256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.96937e+06 ave 2.96937e+06 max 2.96937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2969374 Ave neighs/atom = 1484.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11866.165 -11866.165 -11931.074 -11931.074 251.20734 251.20734 48499.848 48499.848 -1210.3514 -1210.3514 5000 -11861.034 -11861.034 -11928.977 -11928.977 262.94807 262.94807 48506.89 48506.89 -1395.4683 -1395.4683 Loop time of 35.4425 on 1 procs for 1000 steps with 2000 atoms Performance: 2.438 ns/day, 9.845 hours/ns, 28.215 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.918 | 34.918 | 34.918 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31623 | 0.31623 | 0.31623 | 0.0 | 0.89 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16947 | 0.16947 | 0.16947 | 0.0 | 0.48 Other | | 0.03873 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17288 ave 17288 max 17288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97094e+06 ave 2.97094e+06 max 2.97094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970944 Ave neighs/atom = 1485.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.293138906198, Press = -275.581294366565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11861.034 -11861.034 -11928.977 -11928.977 262.94807 262.94807 48506.89 48506.89 -1395.4683 -1395.4683 6000 -11865.343 -11865.343 -11930.066 -11930.066 250.48394 250.48394 48521.233 48521.233 -2414.4779 -2414.4779 Loop time of 35.4223 on 1 procs for 1000 steps with 2000 atoms Performance: 2.439 ns/day, 9.840 hours/ns, 28.231 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.812 | 34.812 | 34.812 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31558 | 0.31558 | 0.31558 | 0.0 | 0.89 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25632 | 0.25632 | 0.25632 | 0.0 | 0.72 Other | | 0.03871 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17271 ave 17271 max 17271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97176e+06 ave 2.97176e+06 max 2.97176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971758 Ave neighs/atom = 1485.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.211224110891, Press = -6.41325484804778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11865.343 -11865.343 -11930.066 -11930.066 250.48394 250.48394 48521.233 48521.233 -2414.4779 -2414.4779 7000 -11862.69 -11862.69 -11928.166 -11928.166 253.40165 253.40165 48487.754 48487.754 39.776666 39.776666 Loop time of 34.0536 on 1 procs for 1000 steps with 2000 atoms Performance: 2.537 ns/day, 9.459 hours/ns, 29.365 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.667 | 33.667 | 33.667 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19578 | 0.19578 | 0.19578 | 0.0 | 0.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17256 | 0.17256 | 0.17256 | 0.0 | 0.51 Other | | 0.01838 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17276 ave 17276 max 17276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97162e+06 ave 2.97162e+06 max 2.97162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971616 Ave neighs/atom = 1485.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.412723478785, Press = 6.32124836834595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11862.69 -11862.69 -11928.166 -11928.166 253.40165 253.40165 48487.754 48487.754 39.776666 39.776666 8000 -11863.669 -11863.669 -11929.386 -11929.386 254.32983 254.32983 48471.317 48471.317 932.9503 932.9503 Loop time of 34.9778 on 1 procs for 1000 steps with 2000 atoms Performance: 2.470 ns/day, 9.716 hours/ns, 28.590 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.38 | 34.38 | 34.38 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2556 | 0.2556 | 0.2556 | 0.0 | 0.73 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28348 | 0.28348 | 0.28348 | 0.0 | 0.81 Other | | 0.05859 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17292 ave 17292 max 17292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97313e+06 ave 2.97313e+06 max 2.97313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973128 Ave neighs/atom = 1486.56 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.399068258442, Press = 3.42539278204941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11863.669 -11863.669 -11929.386 -11929.386 254.32983 254.32983 48471.317 48471.317 932.9503 932.9503 9000 -11864.622 -11864.622 -11927.962 -11927.962 245.13506 245.13506 48460.348 48460.348 1925.4013 1925.4013 Loop time of 34.9632 on 1 procs for 1000 steps with 2000 atoms Performance: 2.471 ns/day, 9.712 hours/ns, 28.601 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.407 | 34.407 | 34.407 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32563 | 0.32563 | 0.32563 | 0.0 | 0.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19261 | 0.19261 | 0.19261 | 0.0 | 0.55 Other | | 0.0384 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17298 ave 17298 max 17298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97345e+06 ave 2.97345e+06 max 2.97345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973448 Ave neighs/atom = 1486.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.429453086019, Press = 0.816378669901854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11864.622 -11864.622 -11927.962 -11927.962 245.13506 245.13506 48460.348 48460.348 1925.4013 1925.4013 10000 -11860.143 -11860.143 -11927.019 -11927.019 258.81884 258.81884 48451.354 48451.354 2714.5711 2714.5711 Loop time of 35.3175 on 1 procs for 1000 steps with 2000 atoms Performance: 2.446 ns/day, 9.810 hours/ns, 28.315 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.85 | 34.85 | 34.85 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23646 | 0.23646 | 0.23646 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1928 | 0.1928 | 0.1928 | 0.0 | 0.55 Other | | 0.03847 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17322 ave 17322 max 17322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97446e+06 ave 2.97446e+06 max 2.97446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974458 Ave neighs/atom = 1487.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.470747593726, Press = -2.16941581816219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11860.143 -11860.143 -11927.019 -11927.019 258.81884 258.81884 48451.354 48451.354 2714.5711 2714.5711 11000 -11864.885 -11864.885 -11929.908 -11929.908 251.64483 251.64483 48429.593 48429.593 3616.3223 3616.3223 Loop time of 36.0545 on 1 procs for 1000 steps with 2000 atoms Performance: 2.396 ns/day, 10.015 hours/ns, 27.736 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.578 | 35.578 | 35.578 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23531 | 0.23531 | 0.23531 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19276 | 0.19276 | 0.19276 | 0.0 | 0.53 Other | | 0.0486 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17274 ave 17274 max 17274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97493e+06 ave 2.97493e+06 max 2.97493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974932 Ave neighs/atom = 1487.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.74442106119, Press = -5.74731043934057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11864.885 -11864.885 -11929.908 -11929.908 251.64483 251.64483 48429.593 48429.593 3616.3223 3616.3223 12000 -11862.406 -11862.406 -11928.982 -11928.982 257.65588 257.65588 48478.286 48478.286 564.66259 564.66259 Loop time of 35.0968 on 1 procs for 1000 steps with 2000 atoms Performance: 2.462 ns/day, 9.749 hours/ns, 28.493 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.609 | 34.609 | 34.609 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2158 | 0.2158 | 0.2158 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21364 | 0.21364 | 0.21364 | 0.0 | 0.61 Other | | 0.05851 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17302 ave 17302 max 17302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97663e+06 ave 2.97663e+06 max 2.97663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2976632 Ave neighs/atom = 1488.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.792338758298, Press = -3.65851607849297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11862.406 -11862.406 -11928.982 -11928.982 257.65588 257.65588 48478.286 48478.286 564.66259 564.66259 13000 -11865.449 -11865.449 -11930.209 -11930.209 250.62842 250.62842 48486.753 48486.753 -178.46089 -178.46089 Loop time of 35.3604 on 1 procs for 1000 steps with 2000 atoms Performance: 2.443 ns/day, 9.822 hours/ns, 28.280 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.782 | 34.782 | 34.782 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30642 | 0.30642 | 0.30642 | 0.0 | 0.87 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19376 | 0.19376 | 0.19376 | 0.0 | 0.55 Other | | 0.07805 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17310 ave 17310 max 17310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97381e+06 ave 2.97381e+06 max 2.97381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973812 Ave neighs/atom = 1486.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.688591088473, Press = -2.74212923609795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11865.449 -11865.449 -11930.209 -11930.209 250.62842 250.62842 48486.753 48486.753 -178.46089 -178.46089 14000 -11864.557 -11864.557 -11929.734 -11929.734 252.23978 252.23978 48481.778 48481.778 201.69577 201.69577 Loop time of 34.4765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.506 ns/day, 9.577 hours/ns, 29.005 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.998 | 33.998 | 33.998 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21571 | 0.21571 | 0.21571 | 0.0 | 0.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20382 | 0.20382 | 0.20382 | 0.0 | 0.59 Other | | 0.05859 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17286 ave 17286 max 17286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97277e+06 ave 2.97277e+06 max 2.97277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972772 Ave neighs/atom = 1486.39 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.731850006326, Press = -3.2602623109331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11864.557 -11864.557 -11929.734 -11929.734 252.23978 252.23978 48481.778 48481.778 201.69577 201.69577 15000 -11861.882 -11861.882 -11928.892 -11928.892 259.33417 259.33417 48481.56 48481.56 418.76115 418.76115 Loop time of 34.5684 on 1 procs for 1000 steps with 2000 atoms Performance: 2.499 ns/day, 9.602 hours/ns, 28.928 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.139 | 34.139 | 34.139 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2374 | 0.2374 | 0.2374 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15331 | 0.15331 | 0.15331 | 0.0 | 0.44 Other | | 0.03858 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17286 ave 17286 max 17286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97282e+06 ave 2.97282e+06 max 2.97282e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972818 Ave neighs/atom = 1486.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.827412761228, Press = -3.3668862566668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11861.882 -11861.882 -11928.892 -11928.892 259.33417 259.33417 48481.56 48481.56 418.76115 418.76115 16000 -11863.868 -11863.868 -11928.902 -11928.902 251.68646 251.68646 48500.686 48500.686 -944.17557 -944.17557 Loop time of 34.7741 on 1 procs for 1000 steps with 2000 atoms Performance: 2.485 ns/day, 9.659 hours/ns, 28.757 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.376 | 34.376 | 34.376 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11598 | 0.11598 | 0.11598 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.24322 | 0.24322 | 0.24322 | 0.0 | 0.70 Other | | 0.03851 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97337e+06 ave 2.97337e+06 max 2.97337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973366 Ave neighs/atom = 1486.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.9956820625, Press = -2.96727277816356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11863.868 -11863.868 -11928.902 -11928.902 251.68646 251.68646 48500.686 48500.686 -944.17557 -944.17557 17000 -11861.417 -11861.417 -11927.381 -11927.381 255.28942 255.28942 48519.971 48519.971 -1954.6511 -1954.6511 Loop time of 33.7834 on 1 procs for 1000 steps with 2000 atoms Performance: 2.557 ns/day, 9.384 hours/ns, 29.600 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.377 | 33.377 | 33.377 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17517 | 0.17517 | 0.17517 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21286 | 0.21286 | 0.21286 | 0.0 | 0.63 Other | | 0.01837 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17288 ave 17288 max 17288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97208e+06 ave 2.97208e+06 max 2.97208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972082 Ave neighs/atom = 1486.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.992314496948, Press = -2.10699353969661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11861.417 -11861.417 -11927.381 -11927.381 255.28942 255.28942 48519.971 48519.971 -1954.6511 -1954.6511 18000 -11863.336 -11863.336 -11929.35 -11929.35 255.48158 255.48158 48512.804 48512.804 -1652.7657 -1652.7657 Loop time of 35.0433 on 1 procs for 1000 steps with 2000 atoms Performance: 2.466 ns/day, 9.734 hours/ns, 28.536 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.534 | 34.534 | 34.534 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25614 | 0.25614 | 0.25614 | 0.0 | 0.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21407 | 0.21407 | 0.21407 | 0.0 | 0.61 Other | | 0.03871 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17294 ave 17294 max 17294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97137e+06 ave 2.97137e+06 max 2.97137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971374 Ave neighs/atom = 1485.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.897505770546, Press = -0.805145136899177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11863.336 -11863.336 -11929.35 -11929.35 255.48158 255.48158 48512.804 48512.804 -1652.7657 -1652.7657 19000 -11864.714 -11864.714 -11928.945 -11928.945 248.58253 248.58253 48500.235 48500.235 -978.93994 -978.93994 Loop time of 34.53 on 1 procs for 1000 steps with 2000 atoms Performance: 2.502 ns/day, 9.592 hours/ns, 28.960 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.043 | 34.043 | 34.043 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21578 | 0.21578 | 0.21578 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23327 | 0.23327 | 0.23327 | 0.0 | 0.68 Other | | 0.03845 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17276 ave 17276 max 17276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97119e+06 ave 2.97119e+06 max 2.97119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971192 Ave neighs/atom = 1485.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.881639815047, Press = 1.14301712854567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11864.714 -11864.714 -11928.945 -11928.945 248.58253 248.58253 48500.235 48500.235 -978.93994 -978.93994 20000 -11861.147 -11861.147 -11928.112 -11928.112 259.16401 259.16401 48483.477 48483.477 417.94573 417.94573 Loop time of 36.9048 on 1 procs for 1000 steps with 2000 atoms Performance: 2.341 ns/day, 10.251 hours/ns, 27.097 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.252 | 36.252 | 36.252 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19658 | 0.19658 | 0.19658 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33444 | 0.33444 | 0.33444 | 0.0 | 0.91 Other | | 0.1217 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17290 ave 17290 max 17290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97161e+06 ave 2.97161e+06 max 2.97161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971610 Ave neighs/atom = 1485.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.959869928453, Press = 2.67930317232278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11861.147 -11861.147 -11928.112 -11928.112 259.16401 259.16401 48483.477 48483.477 417.94573 417.94573 21000 -11863.682 -11863.682 -11929.143 -11929.143 253.34252 253.34252 48459.945 48459.945 1820.1661 1820.1661 Loop time of 41.2644 on 1 procs for 1000 steps with 2000 atoms Performance: 2.094 ns/day, 11.462 hours/ns, 24.234 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.768 | 40.768 | 40.768 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23617 | 0.23617 | 0.23617 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22209 | 0.22209 | 0.22209 | 0.0 | 0.54 Other | | 0.03856 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17298 ave 17298 max 17298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97306e+06 ave 2.97306e+06 max 2.97306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973062 Ave neighs/atom = 1486.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.937040305909, Press = 0.747734189919907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11863.682 -11863.682 -11929.143 -11929.143 253.34252 253.34252 48459.945 48459.945 1820.1661 1820.1661 22000 -11860.883 -11860.883 -11928.905 -11928.905 263.25175 263.25175 48458.651 48458.651 1975.6248 1975.6248 Loop time of 40.8612 on 1 procs for 1000 steps with 2000 atoms Performance: 2.114 ns/day, 11.350 hours/ns, 24.473 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.245 | 40.245 | 40.245 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29694 | 0.29694 | 0.29694 | 0.0 | 0.73 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28003 | 0.28003 | 0.28003 | 0.0 | 0.69 Other | | 0.03872 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17306 ave 17306 max 17306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97466e+06 ave 2.97466e+06 max 2.97466e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974656 Ave neighs/atom = 1487.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.038759344242, Press = -0.0952324683924125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11860.883 -11860.883 -11928.905 -11928.905 263.25175 263.25175 48458.651 48458.651 1975.6248 1975.6248 23000 -11864.619 -11864.619 -11929.025 -11929.025 249.256 249.256 48463.996 48463.996 1463.6158 1463.6158 Loop time of 40.6491 on 1 procs for 1000 steps with 2000 atoms Performance: 2.126 ns/day, 11.291 hours/ns, 24.601 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.099 | 40.099 | 40.099 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25902 | 0.25902 | 0.25902 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23222 | 0.23222 | 0.23222 | 0.0 | 0.57 Other | | 0.05866 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17308 ave 17308 max 17308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.9754e+06 ave 2.9754e+06 max 2.9754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2975396 Ave neighs/atom = 1487.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.053918005645, Press = -0.758168900112721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11864.619 -11864.619 -11929.025 -11929.025 249.256 249.256 48463.996 48463.996 1463.6158 1463.6158 24000 -11866.079 -11866.079 -11931.107 -11931.107 251.66396 251.66396 48483.549 48483.549 -158.83306 -158.83306 Loop time of 39.5173 on 1 procs for 1000 steps with 2000 atoms Performance: 2.186 ns/day, 10.977 hours/ns, 25.305 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.975 | 38.975 | 38.975 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29217 | 0.29217 | 0.29217 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21144 | 0.21144 | 0.21144 | 0.0 | 0.54 Other | | 0.03852 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17286 ave 17286 max 17286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97397e+06 ave 2.97397e+06 max 2.97397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973966 Ave neighs/atom = 1486.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.053330828135, Press = -0.969565331314226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11866.079 -11866.079 -11931.107 -11931.107 251.66396 251.66396 48483.549 48483.549 -158.83306 -158.83306 25000 -11862.358 -11862.358 -11928.669 -11928.669 256.63191 256.63191 48487.305 48487.305 57.209134 57.209134 Loop time of 37.6073 on 1 procs for 1000 steps with 2000 atoms Performance: 2.297 ns/day, 10.446 hours/ns, 26.591 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.119 | 37.119 | 37.119 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17826 | 0.17826 | 0.17826 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23118 | 0.23118 | 0.23118 | 0.0 | 0.61 Other | | 0.07875 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17272 ave 17272 max 17272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97269e+06 ave 2.97269e+06 max 2.97269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972690 Ave neighs/atom = 1486.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.009929160607, Press = -0.803232136890151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11862.358 -11862.358 -11928.669 -11928.669 256.63191 256.63191 48487.305 48487.305 57.209134 57.209134 26000 -11863.697 -11863.697 -11929 -11929 252.72658 252.72658 48487.985 48487.985 -41.897376 -41.897376 Loop time of 38.4888 on 1 procs for 1000 steps with 2000 atoms Performance: 2.245 ns/day, 10.691 hours/ns, 25.982 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.033 | 38.033 | 38.033 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13568 | 0.13568 | 0.13568 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30129 | 0.30129 | 0.30129 | 0.0 | 0.78 Other | | 0.01871 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17316 ave 17316 max 17316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97269e+06 ave 2.97269e+06 max 2.97269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972690 Ave neighs/atom = 1486.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.957806937754, Press = -0.285529157408881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11863.697 -11863.697 -11929 -11929 252.72658 252.72658 48487.985 48487.985 -41.897376 -41.897376 27000 -11863.628 -11863.628 -11929.792 -11929.792 256.0597 256.0597 48466.644 48466.644 1291.3452 1291.3452 Loop time of 38.7972 on 1 procs for 1000 steps with 2000 atoms Performance: 2.227 ns/day, 10.777 hours/ns, 25.775 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.131 | 38.131 | 38.131 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37609 | 0.37609 | 0.37609 | 0.0 | 0.97 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25126 | 0.25126 | 0.25126 | 0.0 | 0.65 Other | | 0.03858 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17286 ave 17286 max 17286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97285e+06 ave 2.97285e+06 max 2.97285e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972848 Ave neighs/atom = 1486.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.027238139138, Press = 0.420555983403731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11863.628 -11863.628 -11929.792 -11929.792 256.0597 256.0597 48466.644 48466.644 1291.3452 1291.3452 28000 -11862.577 -11862.577 -11929.007 -11929.007 257.08784 257.08784 48454.458 48454.458 2154.0566 2154.0566 Loop time of 37.65 on 1 procs for 1000 steps with 2000 atoms Performance: 2.295 ns/day, 10.458 hours/ns, 26.560 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.159 | 37.159 | 37.159 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24601 | 0.24601 | 0.24601 | 0.0 | 0.65 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1864 | 0.1864 | 0.1864 | 0.0 | 0.50 Other | | 0.0586 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17274 ave 17274 max 17274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97419e+06 ave 2.97419e+06 max 2.97419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974186 Ave neighs/atom = 1487.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.998281363618, Press = 0.139312867465074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11862.577 -11862.577 -11929.007 -11929.007 257.08784 257.08784 48454.458 48454.458 2154.0566 2154.0566 29000 -11865.357 -11865.357 -11929.748 -11929.748 249.19843 249.19843 48446.648 48446.648 2465.3427 2465.3427 Loop time of 39.7942 on 1 procs for 1000 steps with 2000 atoms Performance: 2.171 ns/day, 11.054 hours/ns, 25.129 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.178 | 39.178 | 39.178 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26578 | 0.26578 | 0.26578 | 0.0 | 0.67 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31152 | 0.31152 | 0.31152 | 0.0 | 0.78 Other | | 0.03863 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17310 ave 17310 max 17310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97456e+06 ave 2.97456e+06 max 2.97456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974564 Ave neighs/atom = 1487.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.951465656408, Press = -0.583659677738284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11865.357 -11865.357 -11929.748 -11929.748 249.19843 249.19843 48446.648 48446.648 2465.3427 2465.3427 30000 -11862.265 -11862.265 -11927.459 -11927.459 252.30547 252.30547 48440.271 48440.271 3302.9871 3302.9871 Loop time of 39.0335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.213 ns/day, 10.843 hours/ns, 25.619 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.528 | 38.528 | 38.528 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29623 | 0.29623 | 0.29623 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.39 Other | | 0.05842 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17290 ave 17290 max 17290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97546e+06 ave 2.97546e+06 max 2.97546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2975462 Ave neighs/atom = 1487.73 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.872130464872, Press = -1.28838706246297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11862.265 -11862.265 -11927.459 -11927.459 252.30547 252.30547 48440.271 48440.271 3302.9871 3302.9871 31000 -11863.637 -11863.637 -11928.938 -11928.938 252.71966 252.71966 48469.985 48469.985 1080.8879 1080.8879 Loop time of 36.9781 on 1 procs for 1000 steps with 2000 atoms Performance: 2.337 ns/day, 10.272 hours/ns, 27.043 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.442 | 36.442 | 36.442 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2657 | 0.2657 | 0.2657 | 0.0 | 0.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23176 | 0.23176 | 0.23176 | 0.0 | 0.63 Other | | 0.03834 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17306 ave 17306 max 17306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97581e+06 ave 2.97581e+06 max 2.97581e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2975812 Ave neighs/atom = 1487.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.785248295571, Press = -1.23464698298935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11863.637 -11863.637 -11928.938 -11928.938 252.71966 252.71966 48469.985 48469.985 1080.8879 1080.8879 32000 -11863.151 -11863.151 -11928.627 -11928.627 253.39753 253.39753 48491.93 48491.93 -255.85292 -255.85292 Loop time of 37.0568 on 1 procs for 1000 steps with 2000 atoms Performance: 2.332 ns/day, 10.294 hours/ns, 26.986 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.542 | 36.542 | 36.542 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17541 | 0.17541 | 0.17541 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26121 | 0.26121 | 0.26121 | 0.0 | 0.70 Other | | 0.07858 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17302 ave 17302 max 17302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97396e+06 ave 2.97396e+06 max 2.97396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973964 Ave neighs/atom = 1486.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.692991268426, Press = -1.09679017223413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11863.151 -11863.151 -11928.627 -11928.627 253.39753 253.39753 48491.93 48491.93 -255.85292 -255.85292 33000 -11862.293 -11862.293 -11929.48 -11929.48 260.02197 260.02197 48493.824 48493.824 -502.88329 -502.88329 Loop time of 37.1988 on 1 procs for 1000 steps with 2000 atoms Performance: 2.323 ns/day, 10.333 hours/ns, 26.883 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.776 | 36.776 | 36.776 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27279 | 0.27279 | 0.27279 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1318 | 0.1318 | 0.1318 | 0.0 | 0.35 Other | | 0.01839 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17288 ave 17288 max 17288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97227e+06 ave 2.97227e+06 max 2.97227e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972274 Ave neighs/atom = 1486.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.678674280478, Press = -0.838144436950617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11862.293 -11862.293 -11929.48 -11929.48 260.02197 260.02197 48493.824 48493.824 -502.88329 -502.88329 34000 -11863.716 -11863.716 -11928.828 -11928.828 251.98943 251.98943 48486.18 48486.18 -33.802584 -33.802584 Loop time of 38.4626 on 1 procs for 1000 steps with 2000 atoms Performance: 2.246 ns/day, 10.684 hours/ns, 25.999 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.813 | 37.813 | 37.813 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23888 | 0.23888 | 0.23888 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2925 | 0.2925 | 0.2925 | 0.0 | 0.76 Other | | 0.1185 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97259e+06 ave 2.97259e+06 max 2.97259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972588 Ave neighs/atom = 1486.29 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.652281742583, Press = -0.783784141120924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11863.716 -11863.716 -11928.828 -11928.828 251.98943 251.98943 48486.18 48486.18 -33.802584 -33.802584 35000 -11861.932 -11861.932 -11926.792 -11926.792 251.01683 251.01683 48527.009 48527.009 -2209.7911 -2209.7911 Loop time of 39.0093 on 1 procs for 1000 steps with 2000 atoms Performance: 2.215 ns/day, 10.836 hours/ns, 25.635 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.469 | 38.469 | 38.469 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18025 | 0.18025 | 0.18025 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34182 | 0.34182 | 0.34182 | 0.0 | 0.88 Other | | 0.01863 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17260 ave 17260 max 17260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97258e+06 ave 2.97258e+06 max 2.97258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972580 Ave neighs/atom = 1486.29 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.650850444664, Press = -1.21042569302164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11861.932 -11861.932 -11926.792 -11926.792 251.01683 251.01683 48527.009 48527.009 -2209.7911 -2209.7911 36000 -11862.401 -11862.401 -11928.349 -11928.349 255.22666 255.22666 48522.086 48522.086 -2275.9253 -2275.9253 Loop time of 39.1992 on 1 procs for 1000 steps with 2000 atoms Performance: 2.204 ns/day, 10.889 hours/ns, 25.511 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.705 | 38.705 | 38.705 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24429 | 0.24429 | 0.24429 | 0.0 | 0.62 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23146 | 0.23146 | 0.23146 | 0.0 | 0.59 Other | | 0.01844 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97019e+06 ave 2.97019e+06 max 2.97019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970186 Ave neighs/atom = 1485.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.610822182586, Press = -0.650478916501099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11862.401 -11862.401 -11928.349 -11928.349 255.22666 255.22666 48522.086 48522.086 -2275.9253 -2275.9253 37000 -11865.745 -11865.745 -11930.984 -11930.984 252.48348 252.48348 48506.115 48506.115 -1657.0934 -1657.0934 Loop time of 38.5202 on 1 procs for 1000 steps with 2000 atoms Performance: 2.243 ns/day, 10.700 hours/ns, 25.960 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.916 | 37.916 | 37.916 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2825 | 0.2825 | 0.2825 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28345 | 0.28345 | 0.28345 | 0.0 | 0.74 Other | | 0.03861 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17268 ave 17268 max 17268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97082e+06 ave 2.97082e+06 max 2.97082e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970824 Ave neighs/atom = 1485.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.54111422175, Press = -0.23800047919434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11865.745 -11865.745 -11930.984 -11930.984 252.48348 252.48348 48506.115 48506.115 -1657.0934 -1657.0934 38000 -11862.601 -11862.601 -11928.285 -11928.285 254.20211 254.20211 48500.754 48500.754 -821.45527 -821.45527 Loop time of 37.7528 on 1 procs for 1000 steps with 2000 atoms Performance: 2.289 ns/day, 10.487 hours/ns, 26.488 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.217 | 37.217 | 37.217 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22483 | 0.22483 | 0.22483 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25208 | 0.25208 | 0.25208 | 0.0 | 0.67 Other | | 0.0584 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17304 ave 17304 max 17304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97183e+06 ave 2.97183e+06 max 2.97183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971828 Ave neighs/atom = 1485.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.461536700741, Press = -0.0974519881858652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11862.601 -11862.601 -11928.285 -11928.285 254.20211 254.20211 48500.754 48500.754 -821.45527 -821.45527 39000 -11863.986 -11863.986 -11930.138 -11930.138 256.01433 256.01433 48482.674 48482.674 49.010132 49.010132 Loop time of 38.6617 on 1 procs for 1000 steps with 2000 atoms Performance: 2.235 ns/day, 10.739 hours/ns, 25.865 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.076 | 38.076 | 38.076 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21521 | 0.21521 | 0.21521 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33144 | 0.33144 | 0.33144 | 0.0 | 0.86 Other | | 0.03856 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17262 ave 17262 max 17262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97164e+06 ave 2.97164e+06 max 2.97164e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971642 Ave neighs/atom = 1485.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.425407747562, Press = 0.0965177018811725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11863.986 -11863.986 -11930.138 -11930.138 256.01433 256.01433 48482.674 48482.674 49.010132 49.010132 40000 -11863.512 -11863.512 -11928.87 -11928.87 252.94115 252.94115 48466.285 48466.285 1437.4517 1437.4517 Loop time of 37.141 on 1 procs for 1000 steps with 2000 atoms Performance: 2.326 ns/day, 10.317 hours/ns, 26.924 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.544 | 36.544 | 36.544 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23586 | 0.23586 | 0.23586 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32293 | 0.32293 | 0.32293 | 0.0 | 0.87 Other | | 0.03855 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97278e+06 ave 2.97278e+06 max 2.97278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972778 Ave neighs/atom = 1486.39 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.429556758259, Press = 0.173682789284571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11863.512 -11863.512 -11928.87 -11928.87 252.94115 252.94115 48466.285 48466.285 1437.4517 1437.4517 41000 -11861.108 -11861.108 -11927.827 -11927.827 258.20847 258.20847 48468.714 48468.714 1390.9008 1390.9008 Loop time of 36.3575 on 1 procs for 1000 steps with 2000 atoms Performance: 2.376 ns/day, 10.099 hours/ns, 27.505 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.89 | 35.89 | 35.89 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21733 | 0.21733 | 0.21733 | 0.0 | 0.60 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.21193 | 0.21193 | 0.21193 | 0.0 | 0.58 Other | | 0.03851 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97413e+06 ave 2.97413e+06 max 2.97413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974130 Ave neighs/atom = 1487.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.427921090063, Press = -0.455460049285269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11861.108 -11861.108 -11927.827 -11927.827 258.20847 258.20847 48468.714 48468.714 1390.9008 1390.9008 42000 -11864.362 -11864.362 -11929.234 -11929.234 251.06276 251.06276 48480.725 48480.725 364.47888 364.47888 Loop time of 35.2986 on 1 procs for 1000 steps with 2000 atoms Performance: 2.448 ns/day, 9.805 hours/ns, 28.330 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.722 | 34.722 | 34.722 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22525 | 0.22525 | 0.22525 | 0.0 | 0.64 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2926 | 0.2926 | 0.2926 | 0.0 | 0.83 Other | | 0.05845 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17276 ave 17276 max 17276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97429e+06 ave 2.97429e+06 max 2.97429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974288 Ave neighs/atom = 1487.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.466448445759, Press = -0.493218665383345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11864.362 -11864.362 -11929.234 -11929.234 251.06276 251.06276 48480.725 48480.725 364.47888 364.47888 43000 -11862.861 -11862.861 -11929.567 -11929.567 258.1559 258.1559 48489.177 48489.177 -304.26787 -304.26787 Loop time of 34.678 on 1 procs for 1000 steps with 2000 atoms Performance: 2.491 ns/day, 9.633 hours/ns, 28.837 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.235 | 34.235 | 34.235 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27223 | 0.27223 | 0.27223 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.44 Other | | 0.01852 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17308 ave 17308 max 17308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97314e+06 ave 2.97314e+06 max 2.97314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2973144 Ave neighs/atom = 1486.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.48383050931, Press = -0.531760511522507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11862.861 -11862.861 -11929.567 -11929.567 258.1559 258.1559 48489.177 48489.177 -304.26787 -304.26787 44000 -11865.753 -11865.753 -11930.953 -11930.953 252.32985 252.32985 48505.988 48505.988 -1661.5136 -1661.5136 Loop time of 34.2814 on 1 procs for 1000 steps with 2000 atoms Performance: 2.520 ns/day, 9.523 hours/ns, 29.170 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.727 | 33.727 | 33.727 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21398 | 0.21398 | 0.21398 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30181 | 0.30181 | 0.30181 | 0.0 | 0.88 Other | | 0.03841 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17276 ave 17276 max 17276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97247e+06 ave 2.97247e+06 max 2.97247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972468 Ave neighs/atom = 1486.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.479008405055, Press = -0.347231303175182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11865.753 -11865.753 -11930.953 -11930.953 252.32985 252.32985 48505.988 48505.988 -1661.5136 -1661.5136 45000 -11862.235 -11862.235 -11928.072 -11928.072 254.79548 254.79548 48489.464 48489.464 -30.046765 -30.046765 Loop time of 34.5735 on 1 procs for 1000 steps with 2000 atoms Performance: 2.499 ns/day, 9.604 hours/ns, 28.924 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.018 | 34.018 | 34.018 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28499 | 0.28499 | 0.28499 | 0.0 | 0.82 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25165 | 0.25165 | 0.25165 | 0.0 | 0.73 Other | | 0.01842 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17308 ave 17308 max 17308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97093e+06 ave 2.97093e+06 max 2.97093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2970926 Ave neighs/atom = 1485.46 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.417257533752, Press = 0.0325832600442375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11862.235 -11862.235 -11928.072 -11928.072 254.79548 254.79548 48489.464 48489.464 -30.046765 -30.046765 46000 -11866.533 -11866.533 -11930.379 -11930.379 247.09034 247.09034 48471.12 48471.12 679.86109 679.86109 Loop time of 35.1499 on 1 procs for 1000 steps with 2000 atoms Performance: 2.458 ns/day, 9.764 hours/ns, 28.450 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.773 | 34.773 | 34.773 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20583 | 0.20583 | 0.20583 | 0.0 | 0.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15268 | 0.15268 | 0.15268 | 0.0 | 0.43 Other | | 0.01833 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17286 ave 17286 max 17286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97249e+06 ave 2.97249e+06 max 2.97249e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972490 Ave neighs/atom = 1486.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.372679750792, Press = 0.391982907457894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11866.533 -11866.533 -11930.379 -11930.379 247.09034 247.09034 48471.12 48471.12 679.86109 679.86109 47000 -11862.927 -11862.927 -11928.297 -11928.297 252.98544 252.98544 48461.634 48461.634 1900.9099 1900.9099 Loop time of 35.1355 on 1 procs for 1000 steps with 2000 atoms Performance: 2.459 ns/day, 9.760 hours/ns, 28.461 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.649 | 34.649 | 34.649 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29573 | 0.29573 | 0.29573 | 0.0 | 0.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1726 | 0.1726 | 0.1726 | 0.0 | 0.49 Other | | 0.0186 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17282 ave 17282 max 17282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97425e+06 ave 2.97425e+06 max 2.97425e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2974254 Ave neighs/atom = 1487.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 48487.1049025083 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0