# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.430949747562409*${_u_distance} variable latticeconst_converted equal 5.430949747562409*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43094974756241 Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000839949 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style kim SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_002 pair_coeff * * Si mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160187.031330478 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(1*1*${_u_distance}) variable V0_metal equal 160187.031330478/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160187.031330478*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160187.031330478 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36716.216 -36716.216 -37039.998 -37039.998 313.15 313.15 160187.03 160187.03 2158.978 2158.978 1000 -36365.748 -36365.748 -36711.018 -36711.018 333.93319 333.93319 160947.39 160947.39 443.93822 443.93822 Loop time of 67.4982 on 1 procs for 1000 steps with 8000 atoms Performance: 1.280 ns/day, 18.749 hours/ns, 14.815 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.577 | 66.577 | 66.577 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15481 | 0.15481 | 0.15481 | 0.0 | 0.23 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.73018 | 0.73018 | 0.73018 | 0.0 | 1.08 Other | | 0.03639 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36365.748 -36365.748 -36711.018 -36711.018 333.93319 333.93319 160947.39 160947.39 443.93822 443.93822 2000 -36399.549 -36399.549 -36709.746 -36709.746 300.01061 300.01061 161023.68 161023.68 -295.84838 -295.84838 Loop time of 73.2048 on 1 procs for 1000 steps with 8000 atoms Performance: 1.180 ns/day, 20.335 hours/ns, 13.660 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.309 | 72.309 | 72.309 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15475 | 0.15475 | 0.15475 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.64324 | 0.64324 | 0.64324 | 0.0 | 0.88 Other | | 0.09789 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272670 ave 272670 max 272670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272670 Ave neighs/atom = 34.0838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36399.549 -36399.549 -36709.746 -36709.746 300.01061 300.01061 161023.68 161023.68 -295.84838 -295.84838 3000 -36383.668 -36383.668 -36713.661 -36713.661 319.15725 319.15725 161068 161068 -499.57926 -499.57926 Loop time of 72.0262 on 1 procs for 1000 steps with 8000 atoms Performance: 1.200 ns/day, 20.007 hours/ns, 13.884 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.264 | 71.264 | 71.264 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10484 | 0.10484 | 0.10484 | 0.0 | 0.15 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.58003 | 0.58003 | 0.58003 | 0.0 | 0.81 Other | | 0.07717 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272742 ave 272742 max 272742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272742 Ave neighs/atom = 34.0928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36383.668 -36383.668 -36713.661 -36713.661 319.15725 319.15725 161068 161068 -499.57926 -499.57926 4000 -36389.811 -36389.811 -36699.504 -36699.504 299.52275 299.52275 161020.94 161020.94 -212.62317 -212.62317 Loop time of 72.2226 on 1 procs for 1000 steps with 8000 atoms Performance: 1.196 ns/day, 20.062 hours/ns, 13.846 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.391 | 71.391 | 71.391 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14075 | 0.14075 | 0.14075 | 0.0 | 0.19 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.61341 | 0.61341 | 0.61341 | 0.0 | 0.85 Other | | 0.07729 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272680 ave 272680 max 272680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272680 Ave neighs/atom = 34.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36389.811 -36389.811 -36699.504 -36699.504 299.52275 299.52275 161020.94 161020.94 -212.62317 -212.62317 5000 -36391.991 -36391.991 -36717.836 -36717.836 315.14473 315.14473 160924.12 160924.12 373.99397 373.99397 Loop time of 67.4814 on 1 procs for 1000 steps with 8000 atoms Performance: 1.280 ns/day, 18.745 hours/ns, 14.819 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.604 | 66.604 | 66.604 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11512 | 0.11512 | 0.11512 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.71543 | 0.71543 | 0.71543 | 0.0 | 1.06 Other | | 0.04709 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272852 ave 272852 max 272852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272852 Ave neighs/atom = 34.1065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.110057381034, Press = -307.303194462584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36391.991 -36391.991 -36717.836 -36717.836 315.14473 315.14473 160924.12 160924.12 373.99397 373.99397 6000 -36383.58 -36383.58 -36711.862 -36711.862 317.50213 317.50213 160797.51 160797.51 1304.9559 1304.9559 Loop time of 69.2078 on 1 procs for 1000 steps with 8000 atoms Performance: 1.248 ns/day, 19.224 hours/ns, 14.449 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.557 | 68.557 | 68.557 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075184 | 0.075184 | 0.075184 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.51836 | 0.51836 | 0.51836 | 0.0 | 0.75 Other | | 0.05724 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272704 ave 272704 max 272704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272704 Ave neighs/atom = 34.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.774895241778, Press = -9.70897043963351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36383.58 -36383.58 -36711.862 -36711.862 317.50213 317.50213 160797.51 160797.51 1304.9559 1304.9559 7000 -36394.742 -36394.742 -36709.843 -36709.843 304.75455 304.75455 160911.82 160911.82 497.09874 497.09874 Loop time of 69.6937 on 1 procs for 1000 steps with 8000 atoms Performance: 1.240 ns/day, 19.359 hours/ns, 14.349 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.986 | 68.986 | 68.986 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1351 | 0.1351 | 0.1351 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.51523 | 0.51523 | 0.51523 | 0.0 | 0.74 Other | | 0.05708 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272748 ave 272748 max 272748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272748 Ave neighs/atom = 34.0935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.928870359046, Press = 4.35486457576215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36394.742 -36394.742 -36709.843 -36709.843 304.75455 304.75455 160911.82 160911.82 497.09874 497.09874 8000 -36384.003 -36384.003 -36712.67 -36712.67 317.87434 317.87434 161037.89 161037.89 -313.426 -313.426 Loop time of 70.7559 on 1 procs for 1000 steps with 8000 atoms Performance: 1.221 ns/day, 19.654 hours/ns, 14.133 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.834 | 69.834 | 69.834 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094929 | 0.094929 | 0.094929 | 0.0 | 0.13 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.74405 | 0.74405 | 0.74405 | 0.0 | 1.05 Other | | 0.08269 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272676 ave 272676 max 272676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272676 Ave neighs/atom = 34.0845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.095772808945, Press = -2.23869217353478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36384.003 -36384.003 -36712.67 -36712.67 317.87434 317.87434 161037.89 161037.89 -313.426 -313.426 9000 -36391.584 -36391.584 -36715.471 -36715.471 313.25107 313.25107 161051.97 161051.97 -455.63515 -455.63515 Loop time of 67.7013 on 1 procs for 1000 steps with 8000 atoms Performance: 1.276 ns/day, 18.806 hours/ns, 14.771 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.947 | 66.947 | 66.947 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074412 | 0.074412 | 0.074412 | 0.0 | 0.11 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.54278 | 0.54278 | 0.54278 | 0.0 | 0.80 Other | | 0.1374 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272712 ave 272712 max 272712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272712 Ave neighs/atom = 34.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.034077409468, Press = -4.65829170682041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36391.584 -36391.584 -36715.471 -36715.471 313.25107 313.25107 161051.97 161051.97 -455.63515 -455.63515 10000 -36390.133 -36390.133 -36706.533 -36706.533 306.01025 306.01025 161018.27 161018.27 -163.78433 -163.78433 Loop time of 70.969 on 1 procs for 1000 steps with 8000 atoms Performance: 1.217 ns/day, 19.714 hours/ns, 14.091 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.862 | 69.862 | 69.862 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094978 | 0.094978 | 0.094978 | 0.0 | 0.13 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.89405 | 0.89405 | 0.89405 | 0.0 | 1.26 Other | | 0.1176 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272694 ave 272694 max 272694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272694 Ave neighs/atom = 34.0868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.132317916448, Press = -6.13706249946805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36390.133 -36390.133 -36706.533 -36706.533 306.01025 306.01025 161018.27 161018.27 -163.78433 -163.78433 11000 -36381.199 -36381.199 -36704.956 -36704.956 313.12602 313.12602 160908.51 160908.51 614.88169 614.88169 Loop time of 70.3035 on 1 procs for 1000 steps with 8000 atoms Performance: 1.229 ns/day, 19.529 hours/ns, 14.224 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.566 | 69.566 | 69.566 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054076 | 0.054076 | 0.054076 | 0.0 | 0.08 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.62798 | 0.62798 | 0.62798 | 0.0 | 0.89 Other | | 0.05539 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272732 ave 272732 max 272732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272732 Ave neighs/atom = 34.0915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222535644936, Press = -5.7389606607584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36381.199 -36381.199 -36704.956 -36704.956 313.12602 313.12602 160908.51 160908.51 614.88169 614.88169 12000 -36389.495 -36389.495 -36720.923 -36720.923 320.54505 320.54505 160798.02 160798.02 1238.9085 1238.9085 Loop time of 61.4025 on 1 procs for 1000 steps with 8000 atoms Performance: 1.407 ns/day, 17.056 hours/ns, 16.286 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.63 | 60.63 | 60.63 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13501 | 0.13501 | 0.13501 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.60004 | 0.60004 | 0.60004 | 0.0 | 0.98 Other | | 0.03694 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272698 ave 272698 max 272698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272698 Ave neighs/atom = 34.0872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.329334661807, Press = -1.05274404873003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36389.495 -36389.495 -36720.923 -36720.923 320.54505 320.54505 160798.02 160798.02 1238.9085 1238.9085 13000 -36388.884 -36388.884 -36713.785 -36713.785 314.23209 314.23209 160965.09 160965.09 139.81315 139.81315 Loop time of 62.0866 on 1 procs for 1000 steps with 8000 atoms Performance: 1.392 ns/day, 17.246 hours/ns, 16.107 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.286 | 61.286 | 61.286 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057081 | 0.057081 | 0.057081 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.66499 | 0.66499 | 0.66499 | 0.0 | 1.07 Other | | 0.07862 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272686 ave 272686 max 272686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272686 Ave neighs/atom = 34.0857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.463335054473, Press = -0.465900767735052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36388.884 -36388.884 -36713.785 -36713.785 314.23209 314.23209 160965.09 160965.09 139.81315 139.81315 14000 -36383.252 -36383.252 -36708.249 -36708.249 314.32467 314.32467 161025.86 161025.86 -204.62474 -204.62474 Loop time of 75.6983 on 1 procs for 1000 steps with 8000 atoms Performance: 1.141 ns/day, 21.027 hours/ns, 13.210 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.913 | 74.913 | 74.913 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083232 | 0.083232 | 0.083232 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.60568 | 0.60568 | 0.60568 | 0.0 | 0.80 Other | | 0.09633 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272728 ave 272728 max 272728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272728 Ave neighs/atom = 34.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.444297379763, Press = -1.06072136627298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36383.252 -36383.252 -36708.249 -36708.249 314.32467 314.32467 161025.86 161025.86 -204.62474 -204.62474 15000 -36387.684 -36387.684 -36725.431 -36725.431 326.65611 326.65611 161046.64 161046.64 -420.69195 -420.69195 Loop time of 77.67 on 1 procs for 1000 steps with 8000 atoms Performance: 1.112 ns/day, 21.575 hours/ns, 12.875 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.725 | 76.725 | 76.725 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073224 | 0.073224 | 0.073224 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.75602 | 0.75602 | 0.75602 | 0.0 | 0.97 Other | | 0.116 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272694 ave 272694 max 272694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272694 Ave neighs/atom = 34.0868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.576045277579, Press = -1.80537088165027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36387.684 -36387.684 -36725.431 -36725.431 326.65611 326.65611 161046.64 161046.64 -420.69195 -420.69195 16000 -36383.637 -36383.637 -36714.712 -36714.712 320.20345 320.20345 161036.18 161036.18 -253.09576 -253.09576 Loop time of 75.1819 on 1 procs for 1000 steps with 8000 atoms Performance: 1.149 ns/day, 20.884 hours/ns, 13.301 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.363 | 74.363 | 74.363 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094013 | 0.094013 | 0.094013 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.64846 | 0.64846 | 0.64846 | 0.0 | 0.86 Other | | 0.07653 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272620 ave 272620 max 272620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272620 Ave neighs/atom = 34.0775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.574828717341, Press = -2.95662504455132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36383.637 -36383.637 -36714.712 -36714.712 320.20345 320.20345 161036.18 161036.18 -253.09576 -253.09576 17000 -36389.133 -36389.133 -36713.494 -36713.494 313.71048 313.71048 160893.65 160893.65 654.11636 654.11636 Loop time of 78.2583 on 1 procs for 1000 steps with 8000 atoms Performance: 1.104 ns/day, 21.738 hours/ns, 12.778 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.144 | 77.144 | 77.144 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15468 | 0.15468 | 0.15468 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.92357 | 0.92357 | 0.92357 | 0.0 | 1.18 Other | | 0.03647 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272612 ave 272612 max 272612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272612 Ave neighs/atom = 34.0765 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.543422145764, Press = -3.1394413730307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36389.133 -36389.133 -36713.494 -36713.494 313.71048 313.71048 160893.65 160893.65 654.11636 654.11636 18000 -36384.594 -36384.594 -36713.963 -36713.963 318.55382 318.55382 160850.1 160850.1 970.88138 970.88138 Loop time of 76.2739 on 1 procs for 1000 steps with 8000 atoms Performance: 1.133 ns/day, 21.187 hours/ns, 13.111 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.303 | 75.303 | 75.303 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094521 | 0.094521 | 0.094521 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.7599 | 0.7599 | 0.7599 | 0.0 | 1.00 Other | | 0.1167 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272650 ave 272650 max 272650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272650 Ave neighs/atom = 34.0812 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.53806196051, Press = -0.760216627988178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36384.594 -36384.594 -36713.963 -36713.963 318.55382 318.55382 160850.1 160850.1 970.88138 970.88138 19000 -36390.027 -36390.027 -36718.013 -36718.013 317.21605 317.21605 160946.87 160946.87 268.87032 268.87032 Loop time of 77.819 on 1 procs for 1000 steps with 8000 atoms Performance: 1.110 ns/day, 21.616 hours/ns, 12.850 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.666 | 76.666 | 76.666 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15202 | 0.15202 | 0.15202 | 0.0 | 0.20 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.88611 | 0.88611 | 0.88611 | 0.0 | 1.14 Other | | 0.1146 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272708 ave 272708 max 272708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272708 Ave neighs/atom = 34.0885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.599106357295, Press = 0.217902410532004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36390.027 -36390.027 -36718.013 -36718.013 317.21605 317.21605 160946.87 160946.87 268.87032 268.87032 20000 -36379.632 -36379.632 -36708.621 -36708.621 318.18614 318.18614 161060.83 161060.83 -391.85348 -391.85348 Loop time of 75.5074 on 1 procs for 1000 steps with 8000 atoms Performance: 1.144 ns/day, 20.974 hours/ns, 13.244 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.614 | 74.614 | 74.614 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09799 | 0.09799 | 0.09799 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.70836 | 0.70836 | 0.70836 | 0.0 | 0.94 Other | | 0.08652 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272672 ave 272672 max 272672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272672 Ave neighs/atom = 34.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.644912161013, Press = -0.244076544331908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36379.632 -36379.632 -36708.621 -36708.621 318.18614 318.18614 161060.83 161060.83 -391.85348 -391.85348 21000 -36392.885 -36392.885 -36717.577 -36717.577 314.03001 314.03001 161080.15 161080.15 -641.64388 -641.64388 Loop time of 75.9112 on 1 procs for 1000 steps with 8000 atoms Performance: 1.138 ns/day, 21.086 hours/ns, 13.173 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.223 | 75.223 | 75.223 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15458 | 0.15458 | 0.15458 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4772 | 0.4772 | 0.4772 | 0.0 | 0.63 Other | | 0.05655 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272688 ave 272688 max 272688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272688 Ave neighs/atom = 34.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.6313922947, Press = -1.25922065585123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36392.885 -36392.885 -36717.577 -36717.577 314.03001 314.03001 161080.15 161080.15 -641.64388 -641.64388 22000 -36383.964 -36383.964 -36710.84 -36710.84 316.14167 316.14167 161051.66 161051.66 -390.61888 -390.61888 Loop time of 75.1963 on 1 procs for 1000 steps with 8000 atoms Performance: 1.149 ns/day, 20.888 hours/ns, 13.299 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.301 | 74.301 | 74.301 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073596 | 0.073596 | 0.073596 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.68462 | 0.68462 | 0.68462 | 0.0 | 0.91 Other | | 0.1366 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272606 ave 272606 max 272606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272606 Ave neighs/atom = 34.0757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.587287775394, Press = -2.48799116415191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36383.964 -36383.964 -36710.84 -36710.84 316.14167 316.14167 161051.66 161051.66 -390.61888 -390.61888 23000 -36391.025 -36391.025 -36717.089 -36717.089 315.35652 315.35652 160844.64 160844.64 955.76604 955.76604 Loop time of 75.067 on 1 procs for 1000 steps with 8000 atoms Performance: 1.151 ns/day, 20.852 hours/ns, 13.321 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.108 | 74.108 | 74.108 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094085 | 0.094085 | 0.094085 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.76845 | 0.76845 | 0.76845 | 0.0 | 1.02 Other | | 0.09659 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272672 ave 272672 max 272672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272672 Ave neighs/atom = 34.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.619097307845, Press = -2.33185094972113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36391.025 -36391.025 -36717.089 -36717.089 315.35652 315.35652 160844.64 160844.64 955.76604 955.76604 24000 -36381.614 -36381.614 -36706.337 -36706.337 314.0603 314.0603 160896.34 160896.34 690.3359 690.3359 Loop time of 73.4306 on 1 procs for 1000 steps with 8000 atoms Performance: 1.177 ns/day, 20.397 hours/ns, 13.618 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.578 | 72.578 | 72.578 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.68134 | 0.68134 | 0.68134 | 0.0 | 0.93 Other | | 0.05644 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272674 ave 272674 max 272674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272674 Ave neighs/atom = 34.0842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.675288672786, Press = -0.573108361695577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36381.614 -36381.614 -36706.337 -36706.337 314.0603 314.0603 160896.34 160896.34 690.3359 690.3359 25000 -36386.478 -36386.478 -36712.431 -36712.431 315.24947 315.24947 160974.62 160974.62 115.81125 115.81125 Loop time of 74.597 on 1 procs for 1000 steps with 8000 atoms Performance: 1.158 ns/day, 20.721 hours/ns, 13.405 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.764 | 73.764 | 73.764 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17489 | 0.17489 | 0.17489 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.60164 | 0.60164 | 0.60164 | 0.0 | 0.81 Other | | 0.05671 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272802 ave 272802 max 272802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272802 Ave neighs/atom = 34.1003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.665368988558, Press = -0.146132539117641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36386.478 -36386.478 -36712.431 -36712.431 315.24947 315.24947 160974.62 160974.62 115.81125 115.81125 26000 -36399.153 -36399.153 -36715.375 -36715.375 305.83811 305.83811 161028.03 161028.03 -335.13957 -335.13957 Loop time of 70.9214 on 1 procs for 1000 steps with 8000 atoms Performance: 1.218 ns/day, 19.700 hours/ns, 14.100 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.962 | 69.962 | 69.962 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15511 | 0.15511 | 0.15511 | 0.0 | 0.22 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.68677 | 0.68677 | 0.68677 | 0.0 | 0.97 Other | | 0.1179 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272654 ave 272654 max 272654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272654 Ave neighs/atom = 34.0817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.604286273584, Press = -0.301051805561525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36399.153 -36399.153 -36715.375 -36715.375 305.83811 305.83811 161028.03 161028.03 -335.13957 -335.13957 27000 -36388.363 -36388.363 -36712.32 -36712.32 313.31976 313.31976 161112.73 161112.73 -822.5269 -822.5269 Loop time of 69.5575 on 1 procs for 1000 steps with 8000 atoms Performance: 1.242 ns/day, 19.322 hours/ns, 14.377 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.763 | 68.763 | 68.763 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074009 | 0.074009 | 0.074009 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.62388 | 0.62388 | 0.62388 | 0.0 | 0.90 Other | | 0.09702 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272652 ave 272652 max 272652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272652 Ave neighs/atom = 34.0815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.542835677562, Press = -1.12010902844892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36388.363 -36388.363 -36712.32 -36712.32 313.31976 313.31976 161112.73 161112.73 -822.5269 -822.5269 28000 -36390.015 -36390.015 -36715.341 -36715.341 314.64402 314.64402 161039.53 161039.53 -331.42409 -331.42409 Loop time of 67.1467 on 1 procs for 1000 steps with 8000 atoms Performance: 1.287 ns/day, 18.652 hours/ns, 14.893 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.316 | 66.316 | 66.316 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05487 | 0.05487 | 0.05487 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.63858 | 0.63858 | 0.63858 | 0.0 | 0.95 Other | | 0.1373 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272572 ave 272572 max 272572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272572 Ave neighs/atom = 34.0715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.510268342102, Press = -2.39512826356351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36390.015 -36390.015 -36715.341 -36715.341 314.64402 314.64402 161039.53 161039.53 -331.42409 -331.42409 29000 -36378.412 -36378.412 -36707.566 -36707.566 318.34617 318.34617 160904.31 160904.31 658.8513 658.8513 Loop time of 66.3172 on 1 procs for 1000 steps with 8000 atoms Performance: 1.303 ns/day, 18.421 hours/ns, 15.079 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.488 | 65.488 | 65.488 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05487 | 0.05487 | 0.05487 | 0.0 | 0.08 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.71735 | 0.71735 | 0.71735 | 0.0 | 1.08 Other | | 0.05707 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272640 ave 272640 max 272640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272640 Ave neighs/atom = 34.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.547805904485, Press = -1.17778349079942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36378.412 -36378.412 -36707.566 -36707.566 318.34617 318.34617 160904.31 160904.31 658.8513 658.8513 30000 -36386.695 -36386.695 -36714.846 -36714.846 317.37577 317.37577 160901.75 160901.75 606.64685 606.64685 Loop time of 67.4179 on 1 procs for 1000 steps with 8000 atoms Performance: 1.282 ns/day, 18.727 hours/ns, 14.833 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.779 | 66.779 | 66.779 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075316 | 0.075316 | 0.075316 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.4868 | 0.4868 | 0.4868 | 0.0 | 0.72 Other | | 0.077 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272676 ave 272676 max 272676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272676 Ave neighs/atom = 34.0845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.537021710211, Press = -0.238350762643112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36386.695 -36386.695 -36714.846 -36714.846 317.37577 317.37577 160901.75 160901.75 606.64685 606.64685 31000 -36391.701 -36391.701 -36721.458 -36721.458 318.92818 318.92818 160977.05 160977.05 47.878734 47.878734 Loop time of 77.4642 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.518 hours/ns, 12.909 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.39 | 76.39 | 76.39 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1347 | 0.1347 | 0.1347 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.90302 | 0.90302 | 0.90302 | 0.0 | 1.17 Other | | 0.03639 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272714 ave 272714 max 272714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272714 Ave neighs/atom = 34.0892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.549646558297, Press = 0.0929307973626267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36391.701 -36391.701 -36721.458 -36721.458 318.92818 318.92818 160977.05 160977.05 47.878734 47.878734 32000 -36385.902 -36385.902 -36705.154 -36705.154 308.76839 308.76839 161085.59 161085.59 -596.52794 -596.52794 Loop time of 75.0618 on 1 procs for 1000 steps with 8000 atoms Performance: 1.151 ns/day, 20.850 hours/ns, 13.322 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.054 | 74.054 | 74.054 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15479 | 0.15479 | 0.15479 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.71688 | 0.71688 | 0.71688 | 0.0 | 0.96 Other | | 0.1366 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272558 ave 272558 max 272558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272558 Ave neighs/atom = 34.0697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.546260459847, Press = -0.198459829115909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36385.902 -36385.902 -36705.154 -36705.154 308.76839 308.76839 161085.59 161085.59 -596.52794 -596.52794 33000 -36385.543 -36385.543 -36712.617 -36712.617 316.334 316.334 161164.28 161164.28 -1153.6154 -1153.6154 Loop time of 72.3559 on 1 procs for 1000 steps with 8000 atoms Performance: 1.194 ns/day, 20.099 hours/ns, 13.821 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.509 | 71.509 | 71.509 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073455 | 0.073455 | 0.073455 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.73686 | 0.73686 | 0.73686 | 0.0 | 1.02 Other | | 0.03611 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272728 ave 272728 max 272728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272728 Ave neighs/atom = 34.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.551827286358, Press = -1.18208907056851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36385.543 -36385.543 -36712.617 -36712.617 316.334 316.334 161164.28 161164.28 -1153.6154 -1153.6154 34000 -36393.148 -36393.148 -36711.929 -36711.929 308.31375 308.31375 160988.62 160988.62 -31.171084 -31.171084 Loop time of 73.638 on 1 procs for 1000 steps with 8000 atoms Performance: 1.173 ns/day, 20.455 hours/ns, 13.580 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.806 | 72.806 | 72.806 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07444 | 0.07444 | 0.07444 | 0.0 | 0.10 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.72108 | 0.72108 | 0.72108 | 0.0 | 0.98 Other | | 0.03661 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272662 ave 272662 max 272662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272662 Ave neighs/atom = 34.0827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.561131198306, Press = -1.65312279551909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36393.148 -36393.148 -36711.929 -36711.929 308.31375 308.31375 160988.62 160988.62 -31.171084 -31.171084 35000 -36385.384 -36385.384 -36705.666 -36705.666 309.76553 309.76553 160919.58 160919.58 507.75934 507.75934 Loop time of 72.6908 on 1 procs for 1000 steps with 8000 atoms Performance: 1.189 ns/day, 20.192 hours/ns, 13.757 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.591 | 71.591 | 71.591 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093968 | 0.093968 | 0.093968 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.90931 | 0.90931 | 0.90931 | 0.0 | 1.25 Other | | 0.09673 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272716 ave 272716 max 272716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272716 Ave neighs/atom = 34.0895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.570871627858, Press = -0.683118237029255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36385.384 -36385.384 -36705.666 -36705.666 309.76553 309.76553 160919.58 160919.58 507.75934 507.75934 36000 -36390.001 -36390.001 -36713.95 -36713.95 313.3108 313.3108 160919.77 160919.77 448.71927 448.71927 Loop time of 67.3814 on 1 procs for 1000 steps with 8000 atoms Performance: 1.282 ns/day, 18.717 hours/ns, 14.841 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.459 | 66.459 | 66.459 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15539 | 0.15539 | 0.15539 | 0.0 | 0.23 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.65962 | 0.65962 | 0.65962 | 0.0 | 0.98 Other | | 0.1072 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272744 ave 272744 max 272744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272744 Ave neighs/atom = 34.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.578476348518, Press = -0.196853236019368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36390.001 -36390.001 -36713.95 -36713.95 313.3108 313.3108 160919.77 160919.77 448.71927 448.71927 37000 -36386.277 -36386.277 -36711.865 -36711.865 314.89675 314.89675 160996.06 160996.06 -39.800683 -39.800683 Loop time of 66.9079 on 1 procs for 1000 steps with 8000 atoms Performance: 1.291 ns/day, 18.586 hours/ns, 14.946 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.256 | 66.256 | 66.256 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055809 | 0.055809 | 0.055809 | 0.0 | 0.08 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.539 | 0.539 | 0.539 | 0.0 | 0.81 Other | | 0.05738 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272732 ave 272732 max 272732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272732 Ave neighs/atom = 34.0915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.614867213882, Press = 0.0209720577926655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36386.277 -36386.277 -36711.865 -36711.865 314.89675 314.89675 160996.06 160996.06 -39.800683 -39.800683 38000 -36385.359 -36385.359 -36712.096 -36712.096 316.0087 316.0087 161137.99 161137.99 -967.26535 -967.26535 Loop time of 66.8622 on 1 procs for 1000 steps with 8000 atoms Performance: 1.292 ns/day, 18.573 hours/ns, 14.956 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.927 | 65.927 | 65.927 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11624 | 0.11624 | 0.11624 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.7211 | 0.7211 | 0.7211 | 0.0 | 1.08 Other | | 0.09766 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272650 ave 272650 max 272650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272650 Ave neighs/atom = 34.0812 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.600439070301, Press = -0.100516422914482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36385.359 -36385.359 -36712.096 -36712.096 316.0087 316.0087 161137.99 161137.99 -967.26535 -967.26535 39000 -36391.705 -36391.705 -36714.782 -36714.782 312.46878 312.46878 161194.98 161194.98 -1395.286 -1395.286 Loop time of 66.8843 on 1 procs for 1000 steps with 8000 atoms Performance: 1.292 ns/day, 18.579 hours/ns, 14.951 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.136 | 66.136 | 66.136 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056009 | 0.056009 | 0.056009 | 0.0 | 0.08 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.59416 | 0.59416 | 0.59416 | 0.0 | 0.89 Other | | 0.0983 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272640 ave 272640 max 272640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272640 Ave neighs/atom = 34.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.607019623205, Press = -1.1514832788484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36391.705 -36391.705 -36714.782 -36714.782 312.46878 312.46878 161194.98 161194.98 -1395.286 -1395.286 40000 -36382.319 -36382.319 -36712.115 -36712.115 318.9666 318.9666 160990.91 160990.91 28.289207 28.289207 Loop time of 79.2673 on 1 procs for 1000 steps with 8000 atoms Performance: 1.090 ns/day, 22.019 hours/ns, 12.616 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.325 | 78.325 | 78.325 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18407 | 0.18407 | 0.18407 | 0.0 | 0.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.68222 | 0.68222 | 0.68222 | 0.0 | 0.86 Other | | 0.07636 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272618 ave 272618 max 272618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272618 Ave neighs/atom = 34.0772 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.623571354304, Press = -0.846538949812779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36382.319 -36382.319 -36712.115 -36712.115 318.9666 318.9666 160990.91 160990.91 28.289207 28.289207 41000 -36392.548 -36392.548 -36713.819 -36713.819 310.72086 310.72086 160903.35 160903.35 534.51445 534.51445 Loop time of 77.1983 on 1 procs for 1000 steps with 8000 atoms Performance: 1.119 ns/day, 21.444 hours/ns, 12.954 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.244 | 76.244 | 76.244 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074055 | 0.074055 | 0.074055 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.75361 | 0.75361 | 0.75361 | 0.0 | 0.98 Other | | 0.1265 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272772 ave 272772 max 272772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272772 Ave neighs/atom = 34.0965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.632901671795, Press = -0.509822687602987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36392.548 -36392.548 -36713.819 -36713.819 310.72086 310.72086 160903.35 160903.35 534.51445 534.51445 42000 -36389.294 -36389.294 -36717.723 -36717.723 317.64458 317.64458 160903.79 160903.79 553.94798 553.94798 Loop time of 74.8651 on 1 procs for 1000 steps with 8000 atoms Performance: 1.154 ns/day, 20.796 hours/ns, 13.357 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.909 | 73.909 | 73.909 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12877 | 0.12877 | 0.12877 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.69022 | 0.69022 | 0.69022 | 0.0 | 0.92 Other | | 0.1368 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272718 ave 272718 max 272718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272718 Ave neighs/atom = 34.0898 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.634479148912, Press = -0.047765791637629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36389.294 -36389.294 -36717.723 -36717.723 317.64458 317.64458 160903.79 160903.79 553.94798 553.94798 43000 -36383.138 -36383.138 -36708.891 -36708.891 315.056 315.056 161011.23 161011.23 -102.01399 -102.01399 Loop time of 74.05 on 1 procs for 1000 steps with 8000 atoms Performance: 1.167 ns/day, 20.569 hours/ns, 13.504 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.092 | 73.092 | 73.092 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13369 | 0.13369 | 0.13369 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.70778 | 0.70778 | 0.70778 | 0.0 | 0.96 Other | | 0.1163 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272700 ave 272700 max 272700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272700 Ave neighs/atom = 34.0875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.613089949531, Press = 0.258742666070635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36383.138 -36383.138 -36708.891 -36708.891 315.056 315.056 161011.23 161011.23 -102.01399 -102.01399 44000 -36394.329 -36394.329 -36708.463 -36708.463 303.81914 303.81914 161155.5 161155.5 -1138.715 -1138.715 Loop time of 71.1926 on 1 procs for 1000 steps with 8000 atoms Performance: 1.214 ns/day, 19.776 hours/ns, 14.046 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.369 | 70.369 | 70.369 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053142 | 0.053142 | 0.053142 | 0.0 | 0.07 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.69387 | 0.69387 | 0.69387 | 0.0 | 0.97 Other | | 0.07641 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272690 ave 272690 max 272690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272690 Ave neighs/atom = 34.0862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.59188521345, Press = -0.0538488197931372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36394.329 -36394.329 -36708.463 -36708.463 303.81914 303.81914 161155.5 161155.5 -1138.715 -1138.715 45000 -36391.243 -36391.243 -36713.951 -36713.951 312.11119 312.11119 161090.27 161090.27 -685.94711 -685.94711 Loop time of 71.0699 on 1 procs for 1000 steps with 8000 atoms Performance: 1.216 ns/day, 19.742 hours/ns, 14.071 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.204 | 70.204 | 70.204 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17403 | 0.17403 | 0.17403 | 0.0 | 0.24 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.61593 | 0.61593 | 0.61593 | 0.0 | 0.87 Other | | 0.07629 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272730 ave 272730 max 272730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272730 Ave neighs/atom = 34.0913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.593248210321, Press = -0.660429692554678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36391.243 -36391.243 -36713.951 -36713.951 312.11119 312.11119 161090.27 161090.27 -685.94711 -685.94711 46000 -36380.21 -36380.21 -36711.907 -36711.907 320.80479 320.80479 160996.13 160996.13 25.823667 25.823667 Loop time of 71.0616 on 1 procs for 1000 steps with 8000 atoms Performance: 1.216 ns/day, 19.739 hours/ns, 14.072 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.225 | 70.225 | 70.225 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1344 | 0.1344 | 0.1344 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.64573 | 0.64573 | 0.64573 | 0.0 | 0.91 Other | | 0.05679 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272598 ave 272598 max 272598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272598 Ave neighs/atom = 34.0748 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.598933233643, Press = -0.540039340353303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36380.21 -36380.21 -36711.907 -36711.907 320.80479 320.80479 160996.13 160996.13 25.823667 25.823667 47000 -36390.575 -36390.575 -36711.506 -36711.506 310.39331 310.39331 160934.99 160934.99 357.1416 357.1416 Loop time of 74.7922 on 1 procs for 1000 steps with 8000 atoms Performance: 1.155 ns/day, 20.776 hours/ns, 13.370 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.751 | 73.751 | 73.751 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13484 | 0.13484 | 0.13484 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.86982 | 0.86982 | 0.86982 | 0.0 | 1.16 Other | | 0.0367 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272662 ave 272662 max 272662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272662 Ave neighs/atom = 34.0827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.614079588904, Press = -0.355653304484101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36390.575 -36390.575 -36711.506 -36711.506 310.39331 310.39331 160934.99 160934.99 357.1416 357.1416 48000 -36377.888 -36377.888 -36711.172 -36711.172 322.33973 322.33973 160947.33 160947.33 361.97295 361.97295 Loop time of 79.5378 on 1 procs for 1000 steps with 8000 atoms Performance: 1.086 ns/day, 22.094 hours/ns, 12.573 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.49 | 78.49 | 78.49 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17405 | 0.17405 | 0.17405 | 0.0 | 0.22 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.66637 | 0.66637 | 0.66637 | 0.0 | 0.84 Other | | 0.2071 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272770 ave 272770 max 272770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272770 Ave neighs/atom = 34.0962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.634292380264, Press = -0.0853405776083806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36377.888 -36377.888 -36711.172 -36711.172 322.33973 322.33973 160947.33 160947.33 361.97295 361.97295 49000 -36388.632 -36388.632 -36711.161 -36711.161 311.93786 311.93786 161042.93 161042.93 -361.76853 -361.76853 Loop time of 79.2501 on 1 procs for 1000 steps with 8000 atoms Performance: 1.090 ns/day, 22.014 hours/ns, 12.618 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.43 | 78.43 | 78.43 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17367 | 0.17367 | 0.17367 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.61029 | 0.61029 | 0.61029 | 0.0 | 0.77 Other | | 0.03596 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272708 ave 272708 max 272708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272708 Ave neighs/atom = 34.0885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.617286145717, Press = 0.436923415742648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36388.632 -36388.632 -36711.161 -36711.161 311.93786 311.93786 161042.93 161042.93 -361.76853 -361.76853 50000 -36391.555 -36391.555 -36713.831 -36713.831 311.69338 311.69338 161169.79 161169.79 -1219.9079 -1219.9079 Loop time of 79.6089 on 1 procs for 1000 steps with 8000 atoms Performance: 1.085 ns/day, 22.114 hours/ns, 12.561 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.726 | 78.726 | 78.726 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15164 | 0.15164 | 0.15164 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.62503 | 0.62503 | 0.62503 | 0.0 | 0.79 Other | | 0.1063 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272710 ave 272710 max 272710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272710 Ave neighs/atom = 34.0887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.625368644315, Press = -0.144232915543862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36391.555 -36391.555 -36713.831 -36713.831 311.69338 311.69338 161169.79 161169.79 -1219.9079 -1219.9079 51000 -36385.976 -36385.976 -36710.293 -36710.293 313.66747 313.66747 161071.47 161071.47 -534.5345 -534.5345 Loop time of 79.1158 on 1 procs for 1000 steps with 8000 atoms Performance: 1.092 ns/day, 21.977 hours/ns, 12.640 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.268 | 78.268 | 78.268 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1141 | 0.1141 | 0.1141 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.61716 | 0.61716 | 0.61716 | 0.0 | 0.78 Other | | 0.1164 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272644 ave 272644 max 272644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272644 Ave neighs/atom = 34.0805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.636201107535, Press = -0.588960654997627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36385.976 -36385.976 -36710.293 -36710.293 313.66747 313.66747 161071.47 161071.47 -534.5345 -534.5345 52000 -36390.767 -36390.767 -36713.801 -36713.801 312.42663 312.42663 160957.86 160957.86 191.42358 191.42358 Loop time of 75.0121 on 1 procs for 1000 steps with 8000 atoms Performance: 1.152 ns/day, 20.837 hours/ns, 13.331 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.057 | 74.057 | 74.057 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14394 | 0.14394 | 0.14394 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.67432 | 0.67432 | 0.67432 | 0.0 | 0.90 Other | | 0.1364 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272694 ave 272694 max 272694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272694 Ave neighs/atom = 34.0868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.657325458568, Press = -0.519019421004537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36390.767 -36390.767 -36713.801 -36713.801 312.42663 312.42663 160957.86 160957.86 191.42358 191.42358 53000 -36383.745 -36383.745 -36706.986 -36706.986 312.6271 312.6271 160926.91 160926.91 463.75491 463.75491 Loop time of 77.043 on 1 procs for 1000 steps with 8000 atoms Performance: 1.121 ns/day, 21.401 hours/ns, 12.980 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.107 | 76.107 | 76.107 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15416 | 0.15416 | 0.15416 | 0.0 | 0.20 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.66535 | 0.66535 | 0.66535 | 0.0 | 0.86 Other | | 0.1163 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272766 ave 272766 max 272766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272766 Ave neighs/atom = 34.0958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.656917288127, Press = -0.264466284262025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36383.745 -36383.745 -36706.986 -36706.986 312.6271 312.6271 160926.91 160926.91 463.75491 463.75491 54000 -36386.237 -36386.237 -36713.222 -36713.222 316.24724 316.24724 160942.5 160942.5 331.83758 331.83758 Loop time of 75.5035 on 1 procs for 1000 steps with 8000 atoms Performance: 1.144 ns/day, 20.973 hours/ns, 13.244 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.492 | 74.492 | 74.492 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15451 | 0.15451 | 0.15451 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.79996 | 0.79996 | 0.79996 | 0.0 | 1.06 Other | | 0.05663 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272802 ave 272802 max 272802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272802 Ave neighs/atom = 34.1003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.633973098289, Press = 0.0268032526361525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36386.237 -36386.237 -36713.222 -36713.222 316.24724 316.24724 160942.5 160942.5 331.83758 331.83758 55000 -36393.753 -36393.753 -36715.158 -36715.158 310.85142 310.85142 161065.81 161065.81 -549.02543 -549.02543 Loop time of 77.0817 on 1 procs for 1000 steps with 8000 atoms Performance: 1.121 ns/day, 21.412 hours/ns, 12.973 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.157 | 76.157 | 76.157 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11386 | 0.11386 | 0.11386 | 0.0 | 0.15 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.75449 | 0.75449 | 0.75449 | 0.0 | 0.98 Other | | 0.05653 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272722 ave 272722 max 272722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272722 Ave neighs/atom = 34.0902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.608052878198, Press = 0.329930388658434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36393.753 -36393.753 -36715.158 -36715.158 310.85142 310.85142 161065.81 161065.81 -549.02543 -549.02543 56000 -36384.906 -36384.906 -36713.701 -36713.701 317.99818 317.99818 161165 161165 -1154.1366 -1154.1366 Loop time of 76.7252 on 1 procs for 1000 steps with 8000 atoms Performance: 1.126 ns/day, 21.313 hours/ns, 13.034 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.846 | 75.846 | 75.846 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.68606 | 0.68606 | 0.68606 | 0.0 | 0.89 Other | | 0.07833 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272634 ave 272634 max 272634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272634 Ave neighs/atom = 34.0793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.609182332257, Press = -0.221230051429565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36384.906 -36384.906 -36713.701 -36713.701 317.99818 317.99818 161165 161165 -1154.1366 -1154.1366 57000 -36384.452 -36384.452 -36709.074 -36709.074 313.96297 313.96297 161041.45 161041.45 -306.22742 -306.22742 Loop time of 75.7771 on 1 procs for 1000 steps with 8000 atoms Performance: 1.140 ns/day, 21.049 hours/ns, 13.197 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.767 | 74.767 | 74.767 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16213 | 0.16213 | 0.16213 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.79151 | 0.79151 | 0.79151 | 0.0 | 1.04 Other | | 0.05618 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272622 ave 272622 max 272622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272622 Ave neighs/atom = 34.0778 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.6091819367, Press = -0.453156754378599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36384.452 -36384.452 -36709.074 -36709.074 313.96297 313.96297 161041.45 161041.45 -306.22742 -306.22742 58000 -36389.875 -36389.875 -36713.844 -36713.844 313.33102 313.33102 160954.53 160954.53 215.26473 215.26473 Loop time of 69.0782 on 1 procs for 1000 steps with 8000 atoms Performance: 1.251 ns/day, 19.188 hours/ns, 14.476 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.04 | 68.04 | 68.04 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07364 | 0.07364 | 0.07364 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.88716 | 0.88716 | 0.88716 | 0.0 | 1.28 Other | | 0.07718 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272674 ave 272674 max 272674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272674 Ave neighs/atom = 34.0842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.628623744853, Press = -0.389426106389212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36389.875 -36389.875 -36713.844 -36713.844 313.33102 313.33102 160954.53 160954.53 215.26473 215.26473 59000 -36383.131 -36383.131 -36714.296 -36714.296 320.2907 320.2907 160917.6 160917.6 508.68625 508.68625 Loop time of 62.4853 on 1 procs for 1000 steps with 8000 atoms Performance: 1.383 ns/day, 17.357 hours/ns, 16.004 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.642 | 61.642 | 61.642 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095455 | 0.095455 | 0.095455 | 0.0 | 0.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.63012 | 0.63012 | 0.63012 | 0.0 | 1.01 Other | | 0.1175 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272648 ave 272648 max 272648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272648 Ave neighs/atom = 34.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.629001794522, Press = -0.183723119220103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36383.131 -36383.131 -36714.296 -36714.296 320.2907 320.2907 160917.6 160917.6 508.68625 508.68625 60000 -36388.753 -36388.753 -36712.671 -36712.671 313.28115 313.28115 160943.24 160943.24 304.69888 304.69888 Loop time of 62.0283 on 1 procs for 1000 steps with 8000 atoms Performance: 1.393 ns/day, 17.230 hours/ns, 16.122 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.169 | 61.169 | 61.169 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19687 | 0.19687 | 0.19687 | 0.0 | 0.32 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.50418 | 0.50418 | 0.50418 | 0.0 | 0.81 Other | | 0.1583 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272702 ave 272702 max 272702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272702 Ave neighs/atom = 34.0877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.632208627008, Press = 0.0855551192530451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -36388.753 -36388.753 -36712.671 -36712.671 313.28115 313.28115 160943.24 160943.24 304.69888 304.69888 61000 -36391.863 -36391.863 -36716.504 -36716.504 313.98082 313.98082 161053.93 161053.93 -472.42955 -472.42955 Loop time of 62.5239 on 1 procs for 1000 steps with 8000 atoms Performance: 1.382 ns/day, 17.368 hours/ns, 15.994 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.781 | 61.781 | 61.781 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1158 | 0.1158 | 0.1158 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54999 | 0.54999 | 0.54999 | 0.0 | 0.88 Other | | 0.07722 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272736 ave 272736 max 272736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272736 Ave neighs/atom = 34.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.645635574201, Press = 0.102367130140563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -36391.863 -36391.863 -36716.504 -36716.504 313.98082 313.98082 161053.93 161053.93 -472.42955 -472.42955 62000 -36386.667 -36386.667 -36714.598 -36714.598 317.16218 317.16218 161122.86 161122.86 -883.20242 -883.20242 Loop time of 62.1723 on 1 procs for 1000 steps with 8000 atoms Performance: 1.390 ns/day, 17.270 hours/ns, 16.084 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.362 | 61.362 | 61.362 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13535 | 0.13535 | 0.13535 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63801 | 0.63801 | 0.63801 | 0.0 | 1.03 Other | | 0.03665 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272664 ave 272664 max 272664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272664 Ave neighs/atom = 34.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.634419379942, Press = -0.275108268132206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -36386.667 -36386.667 -36714.598 -36714.598 317.16218 317.16218 161122.86 161122.86 -883.20242 -883.20242 63000 -36387.948 -36387.948 -36716.35 -36716.35 317.61897 317.61897 161041.66 161041.66 -348.88757 -348.88757 Loop time of 59.5513 on 1 procs for 1000 steps with 8000 atoms Performance: 1.451 ns/day, 16.542 hours/ns, 16.792 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.874 | 58.874 | 58.874 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096382 | 0.096382 | 0.096382 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.54293 | 0.54293 | 0.54293 | 0.0 | 0.91 Other | | 0.03797 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272634 ave 272634 max 272634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272634 Ave neighs/atom = 34.0793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.63622907936, Press = -0.524963992393157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -36387.948 -36387.948 -36716.35 -36716.35 317.61897 317.61897 161041.66 161041.66 -348.88757 -348.88757 64000 -36389.361 -36389.361 -36716.678 -36716.678 316.56967 316.56967 160931.24 160931.24 365.98383 365.98383 Loop time of 56.2249 on 1 procs for 1000 steps with 8000 atoms Performance: 1.537 ns/day, 15.618 hours/ns, 17.786 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.497 | 55.497 | 55.497 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10726 | 0.10726 | 0.10726 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56222 | 0.56222 | 0.56222 | 0.0 | 1.00 Other | | 0.0586 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272620 ave 272620 max 272620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272620 Ave neighs/atom = 34.0775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.65330799647, Press = -0.429593721245364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -36389.361 -36389.361 -36716.678 -36716.678 316.56967 316.56967 160931.24 160931.24 365.98383 365.98383 65000 -36390.421 -36390.421 -36712.106 -36712.106 311.12155 311.12155 160911.5 160911.5 513.43947 513.43947 Loop time of 59.5949 on 1 procs for 1000 steps with 8000 atoms Performance: 1.450 ns/day, 16.554 hours/ns, 16.780 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.663 | 58.663 | 58.663 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.72806 | 0.72806 | 0.72806 | 0.0 | 1.22 Other | | 0.07702 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272740 ave 272740 max 272740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272740 Ave neighs/atom = 34.0925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.659164621448, Press = -0.153160646403305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -36390.421 -36390.421 -36712.106 -36712.106 311.12155 311.12155 160911.5 160911.5 513.43947 513.43947 66000 -36394.874 -36394.874 -36715.73 -36715.73 310.31995 310.31995 160956.73 160956.73 167.38446 167.38446 Loop time of 57.4578 on 1 procs for 1000 steps with 8000 atoms Performance: 1.504 ns/day, 15.961 hours/ns, 17.404 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.784 | 56.784 | 56.784 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11613 | 0.11613 | 0.11613 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46007 | 0.46007 | 0.46007 | 0.0 | 0.80 Other | | 0.09782 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272740 ave 272740 max 272740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272740 Ave neighs/atom = 34.0925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.662912757111, Press = -0.0603589098852079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -36394.874 -36394.874 -36715.73 -36715.73 310.31995 310.31995 160956.73 160956.73 167.38446 167.38446 67000 -36386.589 -36386.589 -36707.504 -36707.504 310.3777 310.3777 161010.09 161010.09 -101.55536 -101.55536 Loop time of 57.766 on 1 procs for 1000 steps with 8000 atoms Performance: 1.496 ns/day, 16.046 hours/ns, 17.311 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.959 | 56.959 | 56.959 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17672 | 0.17672 | 0.17672 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56147 | 0.56147 | 0.56147 | 0.0 | 0.97 Other | | 0.06847 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272726 ave 272726 max 272726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272726 Ave neighs/atom = 34.0907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.642624975819, Press = -0.118377156529872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -36386.589 -36386.589 -36707.504 -36707.504 310.3777 310.3777 161010.09 161010.09 -101.55536 -101.55536 68000 -36390.281 -36390.281 -36710.435 -36710.435 309.64088 309.64088 161009.18 161009.18 -138.44423 -138.44423 Loop time of 57.6411 on 1 procs for 1000 steps with 8000 atoms Performance: 1.499 ns/day, 16.011 hours/ns, 17.349 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.983 | 56.983 | 56.983 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074689 | 0.074689 | 0.074689 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.52609 | 0.52609 | 0.52609 | 0.0 | 0.91 Other | | 0.05734 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272696 ave 272696 max 272696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272696 Ave neighs/atom = 34.087 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.611560199688, Press = -0.180994642398302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -36390.281 -36390.281 -36710.435 -36710.435 309.64088 309.64088 161009.18 161009.18 -138.44423 -138.44423 69000 -36392.825 -36392.825 -36713.414 -36713.414 310.06173 310.06173 161009.18 161009.18 -163.16164 -163.16164 Loop time of 56.576 on 1 procs for 1000 steps with 8000 atoms Performance: 1.527 ns/day, 15.716 hours/ns, 17.675 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.727 | 55.727 | 55.727 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076816 | 0.076816 | 0.076816 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.69357 | 0.69357 | 0.69357 | 0.0 | 1.23 Other | | 0.07831 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272700 ave 272700 max 272700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272700 Ave neighs/atom = 34.0875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.607208789637, Press = -0.265157888861689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -36392.825 -36392.825 -36713.414 -36713.414 310.06173 310.06173 161009.18 161009.18 -163.16164 -163.16164 70000 -36391.147 -36391.147 -36715.191 -36715.191 313.40333 313.40333 160967.5 160967.5 111.28324 111.28324 Loop time of 54.0465 on 1 procs for 1000 steps with 8000 atoms Performance: 1.599 ns/day, 15.013 hours/ns, 18.503 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.386 | 53.386 | 53.386 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076546 | 0.076546 | 0.076546 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5051 | 0.5051 | 0.5051 | 0.0 | 0.93 Other | | 0.07868 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272684 ave 272684 max 272684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272684 Ave neighs/atom = 34.0855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.599427006365, Press = -0.40039164794675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -36391.147 -36391.147 -36715.191 -36715.191 313.40333 313.40333 160967.5 160967.5 111.28324 111.28324 71000 -36387.794 -36387.794 -36713.565 -36713.565 315.07301 315.07301 160871.79 160871.79 797.11624 797.11624 Loop time of 53.7803 on 1 procs for 1000 steps with 8000 atoms Performance: 1.607 ns/day, 14.939 hours/ns, 18.594 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.21 | 53.21 | 53.21 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1172 | 0.1172 | 0.1172 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37354 | 0.37354 | 0.37354 | 0.0 | 0.69 Other | | 0.07964 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272730 ave 272730 max 272730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272730 Ave neighs/atom = 34.0913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.581717888519, Press = -0.256406963838695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -36387.794 -36387.794 -36713.565 -36713.565 315.07301 315.07301 160871.79 160871.79 797.11624 797.11624 72000 -36392.748 -36392.748 -36716.985 -36716.985 313.58949 313.58949 160873.21 160873.21 730.1767 730.1767 Loop time of 53.2275 on 1 procs for 1000 steps with 8000 atoms Performance: 1.623 ns/day, 14.785 hours/ns, 18.787 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.521 | 52.521 | 52.521 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077973 | 0.077973 | 0.077973 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.53578 | 0.53578 | 0.53578 | 0.0 | 1.01 Other | | 0.09237 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272728 ave 272728 max 272728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272728 Ave neighs/atom = 34.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.573859502947, Press = 0.106056688533446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -36392.748 -36392.748 -36716.985 -36716.985 313.58949 313.58949 160873.21 160873.21 730.1767 730.1767 73000 -36388.449 -36388.449 -36712.114 -36712.114 313.03639 313.03639 161020.15 161020.15 -204.85555 -204.85555 Loop time of 51.6613 on 1 procs for 1000 steps with 8000 atoms Performance: 1.672 ns/day, 14.350 hours/ns, 19.357 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.979 | 50.979 | 50.979 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13742 | 0.13742 | 0.13742 | 0.0 | 0.27 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.48372 | 0.48372 | 0.48372 | 0.0 | 0.94 Other | | 0.06086 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272736 ave 272736 max 272736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272736 Ave neighs/atom = 34.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.563903993405, Press = 0.115181108791241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -36388.449 -36388.449 -36712.114 -36712.114 313.03639 313.03639 161020.15 161020.15 -204.85555 -204.85555 74000 -36389.325 -36389.325 -36712.177 -36712.177 312.25117 312.25117 161038.83 161038.83 -337.64093 -337.64093 Loop time of 56.7174 on 1 procs for 1000 steps with 8000 atoms Performance: 1.523 ns/day, 15.755 hours/ns, 17.631 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.005 | 56.005 | 56.005 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077637 | 0.077637 | 0.077637 | 0.0 | 0.14 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.53565 | 0.53565 | 0.53565 | 0.0 | 0.94 Other | | 0.09919 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272670 ave 272670 max 272670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272670 Ave neighs/atom = 34.0838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.535722673486, Press = -0.146604533561057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -36389.325 -36389.325 -36712.177 -36712.177 312.25117 312.25117 161038.83 161038.83 -337.64093 -337.64093 75000 -36393.209 -36393.209 -36714.706 -36714.706 310.93933 310.93933 161011.36 161011.36 -196.3549 -196.3549 Loop time of 57.1849 on 1 procs for 1000 steps with 8000 atoms Performance: 1.511 ns/day, 15.885 hours/ns, 17.487 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.398 | 56.398 | 56.398 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1777 | 0.1777 | 0.1777 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.54982 | 0.54982 | 0.54982 | 0.0 | 0.96 Other | | 0.05922 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272674 ave 272674 max 272674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272674 Ave neighs/atom = 34.0842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.529586916229, Press = -0.258004546554702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -36393.209 -36393.209 -36714.706 -36714.706 310.93933 310.93933 161011.36 161011.36 -196.3549 -196.3549 76000 -36383.687 -36383.687 -36713.015 -36713.015 318.51375 318.51375 160981.22 160981.22 88.814263 88.814263 Loop time of 49.6691 on 1 procs for 1000 steps with 8000 atoms Performance: 1.740 ns/day, 13.797 hours/ns, 20.133 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.155 | 49.155 | 49.155 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095769 | 0.095769 | 0.095769 | 0.0 | 0.19 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.36003 | 0.36003 | 0.36003 | 0.0 | 0.72 Other | | 0.05785 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272732 ave 272732 max 272732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272732 Ave neighs/atom = 34.0915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.519274016121, Press = -0.286544313208569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -36383.687 -36383.687 -36713.015 -36713.015 318.51375 318.51375 160981.22 160981.22 88.814263 88.814263 77000 -36383.626 -36383.626 -36710.299 -36710.299 315.94581 315.94581 160916.38 160916.38 528.61756 528.61756 Loop time of 54.2775 on 1 procs for 1000 steps with 8000 atoms Performance: 1.592 ns/day, 15.077 hours/ns, 18.424 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.722 | 53.722 | 53.722 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057964 | 0.057964 | 0.057964 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.45825 | 0.45825 | 0.45825 | 0.0 | 0.84 Other | | 0.03921 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272738 ave 272738 max 272738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272738 Ave neighs/atom = 34.0922 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.523543112438, Press = -0.201202268480213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -36383.626 -36383.626 -36710.299 -36710.299 315.94581 315.94581 160916.38 160916.38 528.61756 528.61756 78000 -36393.317 -36393.317 -36713.343 -36713.343 309.5174 309.5174 160893.8 160893.8 602.9631 602.9631 Loop time of 52.2278 on 1 procs for 1000 steps with 8000 atoms Performance: 1.654 ns/day, 14.508 hours/ns, 19.147 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.543 | 51.543 | 51.543 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05947 | 0.05947 | 0.05947 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.56562 | 0.56562 | 0.56562 | 0.0 | 1.08 Other | | 0.05916 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272770 ave 272770 max 272770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272770 Ave neighs/atom = 34.0962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.532549052799, Press = 0.0854718693193286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -36393.317 -36393.317 -36713.343 -36713.343 309.5174 309.5174 160893.8 160893.8 602.9631 602.9631 79000 -36393.076 -36393.076 -36715.929 -36715.929 312.25175 312.25175 161027.54 161027.54 -293.9613 -293.9613 Loop time of 58.5824 on 1 procs for 1000 steps with 8000 atoms Performance: 1.475 ns/day, 16.273 hours/ns, 17.070 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.95 | 57.95 | 57.95 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077031 | 0.077031 | 0.077031 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.49687 | 0.49687 | 0.49687 | 0.0 | 0.85 Other | | 0.05849 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272748 ave 272748 max 272748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272748 Ave neighs/atom = 34.0935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.522195176132, Press = 0.108748623865022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -36393.076 -36393.076 -36715.929 -36715.929 312.25175 312.25175 161027.54 161027.54 -293.9613 -293.9613 80000 -36389.423 -36389.423 -36710.629 -36710.629 310.65865 310.65865 161095.17 161095.17 -707.08389 -707.08389 Loop time of 60.257 on 1 procs for 1000 steps with 8000 atoms Performance: 1.434 ns/day, 16.738 hours/ns, 16.596 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.552 | 59.552 | 59.552 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15659 | 0.15659 | 0.15659 | 0.0 | 0.26 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.45206 | 0.45206 | 0.45206 | 0.0 | 0.75 Other | | 0.09636 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272672 ave 272672 max 272672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272672 Ave neighs/atom = 34.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.509153460022, Press = -0.148541528923146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -36389.423 -36389.423 -36710.629 -36710.629 310.65865 310.65865 161095.17 161095.17 -707.08389 -707.08389 81000 -36397.316 -36397.316 -36713.747 -36713.747 306.04084 306.04084 161037.64 161037.64 -381.24438 -381.24438 Loop time of 59.1099 on 1 procs for 1000 steps with 8000 atoms Performance: 1.462 ns/day, 16.419 hours/ns, 16.918 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.557 | 58.557 | 58.557 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075347 | 0.075347 | 0.075347 | 0.0 | 0.13 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.41956 | 0.41956 | 0.41956 | 0.0 | 0.71 Other | | 0.05749 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272658 ave 272658 max 272658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272658 Ave neighs/atom = 34.0823 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.480902786771, Press = -0.323177057939955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -36397.316 -36397.316 -36713.747 -36713.747 306.04084 306.04084 161037.64 161037.64 -381.24438 -381.24438 82000 -36389.281 -36389.281 -36713.554 -36713.554 313.62518 313.62518 160969.41 160969.41 125.04569 125.04569 Loop time of 61.1975 on 1 procs for 1000 steps with 8000 atoms Performance: 1.412 ns/day, 16.999 hours/ns, 16.341 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.393 | 60.393 | 60.393 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075783 | 0.075783 | 0.075783 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.65496 | 0.65496 | 0.65496 | 0.0 | 1.07 Other | | 0.07387 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272696 ave 272696 max 272696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272696 Ave neighs/atom = 34.087 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.473990664526, Press = -0.317066535874969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -36389.281 -36389.281 -36713.554 -36713.554 313.62518 313.62518 160969.41 160969.41 125.04569 125.04569 83000 -36388.271 -36388.271 -36712.08 -36712.08 313.17632 313.17632 160945.18 160945.18 304.39171 304.39171 Loop time of 59.05 on 1 procs for 1000 steps with 8000 atoms Performance: 1.463 ns/day, 16.403 hours/ns, 16.935 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.413 | 58.413 | 58.413 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096517 | 0.096517 | 0.096517 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.44225 | 0.44225 | 0.44225 | 0.0 | 0.75 Other | | 0.09774 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272620 ave 272620 max 272620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272620 Ave neighs/atom = 34.0775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.469336541817, Press = -0.18953050277559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -36388.271 -36388.271 -36712.08 -36712.08 313.17632 313.17632 160945.18 160945.18 304.39171 304.39171 84000 -36394.324 -36394.324 -36715.89 -36715.89 311.00616 311.00616 160952.33 160952.33 198.12926 198.12926 Loop time of 59.6463 on 1 procs for 1000 steps with 8000 atoms Performance: 1.449 ns/day, 16.568 hours/ns, 16.765 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.927 | 58.927 | 58.927 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17725 | 0.17725 | 0.17725 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.50433 | 0.50433 | 0.50433 | 0.0 | 0.85 Other | | 0.03776 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272670 ave 272670 max 272670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272670 Ave neighs/atom = 34.0838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.464817924409, Press = -0.103377900011994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -36394.324 -36394.324 -36715.89 -36715.89 311.00616 311.00616 160952.33 160952.33 198.12926 198.12926 85000 -36387.124 -36387.124 -36716.478 -36716.478 318.53883 318.53883 161003.7 161003.7 -101.52425 -101.52425 Loop time of 59.4713 on 1 procs for 1000 steps with 8000 atoms Performance: 1.453 ns/day, 16.520 hours/ns, 16.815 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.749 | 58.749 | 58.749 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055787 | 0.055787 | 0.055787 | 0.0 | 0.09 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.52952 | 0.52952 | 0.52952 | 0.0 | 0.89 Other | | 0.1373 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272674 ave 272674 max 272674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272674 Ave neighs/atom = 34.0842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.456688371352, Press = -0.0818279402932373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -36387.124 -36387.124 -36716.478 -36716.478 318.53883 318.53883 161003.7 161003.7 -101.52425 -101.52425 86000 -36395.458 -36395.458 -36715.903 -36715.903 309.9229 309.9229 161083.55 161083.55 -680.41911 -680.41911 Loop time of 55.3765 on 1 procs for 1000 steps with 8000 atoms Performance: 1.560 ns/day, 15.382 hours/ns, 18.058 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.446 | 54.446 | 54.446 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21726 | 0.21726 | 0.21726 | 0.0 | 0.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.63513 | 0.63513 | 0.63513 | 0.0 | 1.15 Other | | 0.07849 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272688 ave 272688 max 272688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272688 Ave neighs/atom = 34.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.435690187784, Press = -0.145185670499707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -36395.458 -36395.458 -36715.903 -36715.903 309.9229 309.9229 161083.55 161083.55 -680.41911 -680.41911 87000 -36390.346 -36390.346 -36712.736 -36712.736 311.8036 311.8036 161095.97 161095.97 -716.95205 -716.95205 Loop time of 58.554 on 1 procs for 1000 steps with 8000 atoms Performance: 1.476 ns/day, 16.265 hours/ns, 17.078 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.846 | 57.846 | 57.846 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057373 | 0.057373 | 0.057373 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.55161 | 0.55161 | 0.55161 | 0.0 | 0.94 Other | | 0.09888 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272606 ave 272606 max 272606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272606 Ave neighs/atom = 34.0757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.432023176396, Press = -0.445689428467314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -36390.346 -36390.346 -36712.736 -36712.736 311.8036 311.8036 161095.97 161095.97 -716.95205 -716.95205 88000 -36391.881 -36391.881 -36715.934 -36715.934 313.41182 313.41182 160941.09 160941.09 291.89043 291.89043 Loop time of 54.7567 on 1 procs for 1000 steps with 8000 atoms Performance: 1.578 ns/day, 15.210 hours/ns, 18.263 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.883 | 53.883 | 53.883 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20123 | 0.20123 | 0.20123 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61302 | 0.61302 | 0.61302 | 0.0 | 1.12 Other | | 0.05903 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272602 ave 272602 max 272602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272602 Ave neighs/atom = 34.0752 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.432825524909, Press = -0.427754609177807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -36391.881 -36391.881 -36715.934 -36715.934 313.41182 313.41182 160941.09 160941.09 291.89043 291.89043 89000 -36384.613 -36384.613 -36709.847 -36709.847 314.55453 314.55453 160912.74 160912.74 533.07588 533.07588 Loop time of 63.1753 on 1 procs for 1000 steps with 8000 atoms Performance: 1.368 ns/day, 17.549 hours/ns, 15.829 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.361 | 62.361 | 62.361 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13501 | 0.13501 | 0.13501 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.55861 | 0.55861 | 0.55861 | 0.0 | 0.88 Other | | 0.1202 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272626 ave 272626 max 272626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272626 Ave neighs/atom = 34.0782 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.446962680578, Press = -0.184811743468931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -36384.613 -36384.613 -36709.847 -36709.847 314.55453 314.55453 160912.74 160912.74 533.07588 533.07588 90000 -36388.15 -36388.15 -36709.922 -36709.922 311.20651 311.20651 160967.52 160967.52 156.93065 156.93065 Loop time of 54.0608 on 1 procs for 1000 steps with 8000 atoms Performance: 1.598 ns/day, 15.017 hours/ns, 18.498 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.394 | 53.394 | 53.394 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055016 | 0.055016 | 0.055016 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.57341 | 0.57341 | 0.57341 | 0.0 | 1.06 Other | | 0.03859 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272776 ave 272776 max 272776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272776 Ave neighs/atom = 34.097 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.448377615192, Press = -0.094515731690824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -36388.15 -36388.15 -36709.922 -36709.922 311.20651 311.20651 160967.52 160967.52 156.93065 156.93065 91000 -36395.727 -36395.727 -36712.967 -36712.967 306.82351 306.82351 160989.62 160989.62 -57.531883 -57.531883 Loop time of 58.3193 on 1 procs for 1000 steps with 8000 atoms Performance: 1.481 ns/day, 16.200 hours/ns, 17.147 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.665 | 57.665 | 57.665 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.47049 | 0.47049 | 0.47049 | 0.0 | 0.81 Other | | 0.07777 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272766 ave 272766 max 272766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272766 Ave neighs/atom = 34.0958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.45028600432, Press = -0.10765743716255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -36395.727 -36395.727 -36712.967 -36712.967 306.82351 306.82351 160989.62 160989.62 -57.531883 -57.531883 92000 -36387.87 -36387.87 -36711.548 -36711.548 313.05016 313.05016 161023.74 161023.74 -217.47785 -217.47785 Loop time of 57.2879 on 1 procs for 1000 steps with 8000 atoms Performance: 1.508 ns/day, 15.913 hours/ns, 17.456 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.634 | 56.634 | 56.634 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095621 | 0.095621 | 0.095621 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.46104 | 0.46104 | 0.46104 | 0.0 | 0.80 Other | | 0.09752 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272700 ave 272700 max 272700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272700 Ave neighs/atom = 34.0875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.439269435429, Press = -0.165387400012177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -36387.87 -36387.87 -36711.548 -36711.548 313.05016 313.05016 161023.74 161023.74 -217.47785 -217.47785 93000 -36389.227 -36389.227 -36714.53 -36714.53 314.62039 314.62039 161015.77 161015.77 -186.94866 -186.94866 Loop time of 56.3127 on 1 procs for 1000 steps with 8000 atoms Performance: 1.534 ns/day, 15.642 hours/ns, 17.758 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.484 | 55.484 | 55.484 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.58336 | 0.58336 | 0.58336 | 0.0 | 1.04 Other | | 0.118 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272694 ave 272694 max 272694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272694 Ave neighs/atom = 34.0868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.420383183399, Press = -0.237119439349834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -36389.227 -36389.227 -36714.53 -36714.53 314.62039 314.62039 161015.77 161015.77 -186.94866 -186.94866 94000 -36391.698 -36391.698 -36717.844 -36717.844 315.43696 315.43696 160954.62 160954.62 205.90372 205.90372 Loop time of 61.308 on 1 procs for 1000 steps with 8000 atoms Performance: 1.409 ns/day, 17.030 hours/ns, 16.311 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.431 | 60.431 | 60.431 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15727 | 0.15727 | 0.15727 | 0.0 | 0.26 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.67352 | 0.67352 | 0.67352 | 0.0 | 1.10 Other | | 0.04604 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272680 ave 272680 max 272680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272680 Ave neighs/atom = 34.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.40971214306, Press = -0.30792630331483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -36391.698 -36391.698 -36717.844 -36717.844 315.43696 315.43696 160954.62 160954.62 205.90372 205.90372 95000 -36385.361 -36385.361 -36715.277 -36715.277 319.08256 319.08256 160879.43 160879.43 743.16225 743.16225 Loop time of 57.9582 on 1 procs for 1000 steps with 8000 atoms Performance: 1.491 ns/day, 16.100 hours/ns, 17.254 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.271 | 57.271 | 57.271 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098073 | 0.098073 | 0.098073 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55071 | 0.55071 | 0.55071 | 0.0 | 0.95 Other | | 0.03863 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272628 ave 272628 max 272628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272628 Ave neighs/atom = 34.0785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.404639386974, Press = -0.190194231602039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -36385.361 -36385.361 -36715.277 -36715.277 319.08256 319.08256 160879.43 160879.43 743.16225 743.16225 96000 -36389.188 -36389.188 -36711.137 -36711.137 311.3768 311.3768 160904.77 160904.77 568.08328 568.08328 Loop time of 58.7713 on 1 procs for 1000 steps with 8000 atoms Performance: 1.470 ns/day, 16.325 hours/ns, 17.015 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.015 | 58.015 | 58.015 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096163 | 0.096163 | 0.096163 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.62192 | 0.62192 | 0.62192 | 0.0 | 1.06 Other | | 0.03792 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272724 ave 272724 max 272724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272724 Ave neighs/atom = 34.0905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.409649986674, Press = 0.0438160706030833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -36389.188 -36389.188 -36711.137 -36711.137 311.3768 311.3768 160904.77 160904.77 568.08328 568.08328 97000 -36392.967 -36392.967 -36715.585 -36715.585 312.02443 312.02443 161026.18 161026.18 -283.08919 -283.08919 Loop time of 54.1426 on 1 procs for 1000 steps with 8000 atoms Performance: 1.596 ns/day, 15.040 hours/ns, 18.470 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.548 | 53.548 | 53.548 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11661 | 0.11661 | 0.11661 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42043 | 0.42043 | 0.42043 | 0.0 | 0.78 Other | | 0.05784 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272760 ave 272760 max 272760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272760 Ave neighs/atom = 34.095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.418903332382, Press = 0.0466168385279892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -36392.967 -36392.967 -36715.585 -36715.585 312.02443 312.02443 161026.18 161026.18 -283.08919 -283.08919 98000 -36387.528 -36387.528 -36711.178 -36711.178 313.02287 313.02287 161065.64 161065.64 -503.46259 -503.46259 Loop time of 57.2842 on 1 procs for 1000 steps with 8000 atoms Performance: 1.508 ns/day, 15.912 hours/ns, 17.457 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.507 | 56.507 | 56.507 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13733 | 0.13733 | 0.13733 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.60073 | 0.60073 | 0.60073 | 0.0 | 1.05 Other | | 0.03906 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272620 ave 272620 max 272620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272620 Ave neighs/atom = 34.0775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.411166352513, Press = -0.148974727496767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -36387.528 -36387.528 -36711.178 -36711.178 313.02287 313.02287 161065.64 161065.64 -503.46259 -503.46259 99000 -36390.673 -36390.673 -36713.253 -36713.253 311.98702 311.98702 161005.26 161005.26 -115.1873 -115.1873 Loop time of 57.1923 on 1 procs for 1000 steps with 8000 atoms Performance: 1.511 ns/day, 15.887 hours/ns, 17.485 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.512 | 56.512 | 56.512 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076644 | 0.076644 | 0.076644 | 0.0 | 0.13 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.52458 | 0.52458 | 0.52458 | 0.0 | 0.92 Other | | 0.07886 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272678 ave 272678 max 272678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272678 Ave neighs/atom = 34.0847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.392019697121, Press = -0.202463441440109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -36390.673 -36390.673 -36713.253 -36713.253 311.98702 311.98702 161005.26 161005.26 -115.1873 -115.1873 100000 -36385.542 -36385.542 -36714.677 -36714.677 318.32788 318.32788 160985.53 160985.53 48.410977 48.410977 Loop time of 58.1585 on 1 procs for 1000 steps with 8000 atoms Performance: 1.486 ns/day, 16.155 hours/ns, 17.194 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.447 | 57.447 | 57.447 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057493 | 0.057493 | 0.057493 | 0.0 | 0.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.56534 | 0.56534 | 0.56534 | 0.0 | 0.97 Other | | 0.08907 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272648 ave 272648 max 272648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272648 Ave neighs/atom = 34.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.39186068847, Press = -0.200711886402594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -36385.542 -36385.542 -36714.677 -36714.677 318.32788 318.32788 160985.53 160985.53 48.410977 48.410977 101000 -36391.69 -36391.69 -36714.523 -36714.523 312.23135 312.23135 160946.71 160946.71 256.26282 256.26282 Loop time of 58.8873 on 1 procs for 1000 steps with 8000 atoms Performance: 1.467 ns/day, 16.358 hours/ns, 16.982 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.198 | 58.198 | 58.198 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057707 | 0.057707 | 0.057707 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.55263 | 0.55263 | 0.55263 | 0.0 | 0.94 Other | | 0.07849 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272678 ave 272678 max 272678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272678 Ave neighs/atom = 34.0847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.394098634038, Press = -0.155274170498754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -36391.69 -36391.69 -36714.523 -36714.523 312.23135 312.23135 160946.71 160946.71 256.26282 256.26282 102000 -36383.712 -36383.712 -36708.991 -36708.991 314.59747 314.59747 160946.91 160946.91 342.76304 342.76304 Loop time of 57.8729 on 1 procs for 1000 steps with 8000 atoms Performance: 1.493 ns/day, 16.076 hours/ns, 17.279 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.193 | 57.193 | 57.193 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077381 | 0.077381 | 0.077381 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52395 | 0.52395 | 0.52395 | 0.0 | 0.91 Other | | 0.07867 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272694 ave 272694 max 272694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272694 Ave neighs/atom = 34.0868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.399164437624, Press = -0.0317966888588576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -36383.712 -36383.712 -36708.991 -36708.991 314.59747 314.59747 160946.91 160946.91 342.76304 342.76304 103000 -36384.607 -36384.607 -36709.267 -36709.267 313.99914 313.99914 161047.27 161047.27 -355.60684 -355.60684 Loop time of 61.3184 on 1 procs for 1000 steps with 8000 atoms Performance: 1.409 ns/day, 17.033 hours/ns, 16.308 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.51 | 60.51 | 60.51 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1267 | 0.1267 | 0.1267 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64273 | 0.64273 | 0.64273 | 0.0 | 1.05 Other | | 0.0387 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272694 ave 272694 max 272694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272694 Ave neighs/atom = 34.0868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.395607372982, Press = 0.0125489023784693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -36384.607 -36384.607 -36709.267 -36709.267 313.99914 313.99914 161047.27 161047.27 -355.60684 -355.60684 104000 -36388.676 -36388.676 -36715.156 -36715.156 315.76019 315.76019 161128.38 161128.38 -935.98005 -935.98005 Loop time of 57.5682 on 1 procs for 1000 steps with 8000 atoms Performance: 1.501 ns/day, 15.991 hours/ns, 17.371 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.789 | 56.789 | 56.789 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11695 | 0.11695 | 0.11695 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58397 | 0.58397 | 0.58397 | 0.0 | 1.01 Other | | 0.07832 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272656 ave 272656 max 272656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272656 Ave neighs/atom = 34.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.384341962668, Press = -0.174735260624108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -36388.676 -36388.676 -36715.156 -36715.156 315.76019 315.76019 161128.38 161128.38 -935.98005 -935.98005 105000 -36383.824 -36383.824 -36708.677 -36708.677 314.18588 314.18588 161069.51 161069.51 -496.08255 -496.08255 Loop time of 55.8213 on 1 procs for 1000 steps with 8000 atoms Performance: 1.548 ns/day, 15.506 hours/ns, 17.914 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.062 | 55.062 | 55.062 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11716 | 0.11716 | 0.11716 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56328 | 0.56328 | 0.56328 | 0.0 | 1.01 Other | | 0.07892 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272606 ave 272606 max 272606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272606 Ave neighs/atom = 34.0757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.374893172232, Press = -0.361900495907389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -36383.824 -36383.824 -36708.677 -36708.677 314.18588 314.18588 161069.51 161069.51 -496.08255 -496.08255 106000 -36388.119 -36388.119 -36713.322 -36713.322 314.52484 314.52484 160948.4 160948.4 279.26845 279.26845 Loop time of 57.6976 on 1 procs for 1000 steps with 8000 atoms Performance: 1.497 ns/day, 16.027 hours/ns, 17.332 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.077 | 57.077 | 57.077 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097205 | 0.097205 | 0.097205 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42517 | 0.42517 | 0.42517 | 0.0 | 0.74 Other | | 0.09856 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272712 ave 272712 max 272712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272712 Ave neighs/atom = 34.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.376694752953, Press = -0.277294882587214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -36388.119 -36388.119 -36713.322 -36713.322 314.52484 314.52484 160948.4 160948.4 279.26845 279.26845 107000 -36390.402 -36390.402 -36713.24 -36713.24 312.23711 312.23711 160938.95 160938.95 320.22352 320.22352 Loop time of 56.3627 on 1 procs for 1000 steps with 8000 atoms Performance: 1.533 ns/day, 15.656 hours/ns, 17.742 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.676 | 55.676 | 55.676 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096212 | 0.096212 | 0.096212 | 0.0 | 0.17 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.55275 | 0.55275 | 0.55275 | 0.0 | 0.98 Other | | 0.03807 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272722 ave 272722 max 272722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272722 Ave neighs/atom = 34.0902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.388565351751, Press = -0.142480264197416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -36390.402 -36390.402 -36713.24 -36713.24 312.23711 312.23711 160938.95 160938.95 320.22352 320.22352 108000 -36385.271 -36385.271 -36711.569 -36711.569 315.58387 315.58387 160978 160978 105.14225 105.14225 Loop time of 54.8009 on 1 procs for 1000 steps with 8000 atoms Performance: 1.577 ns/day, 15.222 hours/ns, 18.248 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.161 | 54.161 | 54.161 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096759 | 0.096759 | 0.096759 | 0.0 | 0.18 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.4443 | 0.4443 | 0.4443 | 0.0 | 0.81 Other | | 0.09838 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272678 ave 272678 max 272678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272678 Ave neighs/atom = 34.0847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.390578199194, Press = -0.0954361965298858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -36385.271 -36385.271 -36711.569 -36711.569 315.58387 315.58387 160978 160978 105.14225 105.14225 109000 -36394.451 -36394.451 -36714.802 -36714.802 309.83137 309.83137 161011.92 161011.92 -195.89707 -195.89707 Loop time of 55.2701 on 1 procs for 1000 steps with 8000 atoms Performance: 1.563 ns/day, 15.353 hours/ns, 18.093 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.589 | 54.589 | 54.589 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056256 | 0.056256 | 0.056256 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.58667 | 0.58667 | 0.58667 | 0.0 | 1.06 Other | | 0.03816 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272690 ave 272690 max 272690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272690 Ave neighs/atom = 34.0862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.385877556034, Press = -0.0921897839872227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -36394.451 -36394.451 -36714.802 -36714.802 309.83137 309.83137 161011.92 161011.92 -195.89707 -195.89707 110000 -36387.128 -36387.128 -36713.535 -36713.535 315.6894 315.6894 161123.23 161123.23 -885.24299 -885.24299 Loop time of 55.823 on 1 procs for 1000 steps with 8000 atoms Performance: 1.548 ns/day, 15.506 hours/ns, 17.914 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.023 | 55.023 | 55.023 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11807 | 0.11807 | 0.11807 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.644 | 0.644 | 0.644 | 0.0 | 1.15 Other | | 0.03812 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272610 ave 272610 max 272610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272610 Ave neighs/atom = 34.0763 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.377297607896, Press = -0.207880239637441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -36387.128 -36387.128 -36713.535 -36713.535 315.6894 315.6894 161123.23 161123.23 -885.24299 -885.24299 111000 -36388.405 -36388.405 -36712.064 -36712.064 313.03111 313.03111 161059.16 161059.16 -463.50253 -463.50253 Loop time of 48.6905 on 1 procs for 1000 steps with 8000 atoms Performance: 1.774 ns/day, 13.525 hours/ns, 20.538 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.121 | 48.121 | 48.121 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13775 | 0.13775 | 0.13775 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.39247 | 0.39247 | 0.39247 | 0.0 | 0.81 Other | | 0.03892 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272598 ave 272598 max 272598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272598 Ave neighs/atom = 34.0748 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.359962233275, Press = -0.408867251475052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -36388.405 -36388.405 -36712.064 -36712.064 313.03111 313.03111 161059.16 161059.16 -463.50253 -463.50253 112000 -36393.864 -36393.864 -36711.865 -36711.865 307.55867 307.55867 160912.11 160912.11 494.30653 494.30653 Loop time of 48.4777 on 1 procs for 1000 steps with 8000 atoms Performance: 1.782 ns/day, 13.466 hours/ns, 20.628 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.872 | 47.872 | 47.872 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098281 | 0.098281 | 0.098281 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.44792 | 0.44792 | 0.44792 | 0.0 | 0.92 Other | | 0.05933 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272672 ave 272672 max 272672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272672 Ave neighs/atom = 34.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.354268793629, Press = -0.293564847420702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -36393.864 -36393.864 -36711.865 -36711.865 307.55867 307.55867 160912.11 160912.11 494.30653 494.30653 113000 -36386.251 -36386.251 -36712.545 -36712.545 315.57927 315.57927 160925.98 160925.98 446.34632 446.34632 Loop time of 49.2364 on 1 procs for 1000 steps with 8000 atoms Performance: 1.755 ns/day, 13.677 hours/ns, 20.310 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.617 | 48.617 | 48.617 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058074 | 0.058074 | 0.058074 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.50138 | 0.50138 | 0.50138 | 0.0 | 1.02 Other | | 0.05947 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272754 ave 272754 max 272754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272754 Ave neighs/atom = 34.0943 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.360391303927, Press = -0.122498434635196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -36386.251 -36386.251 -36712.545 -36712.545 315.57927 315.57927 160925.98 160925.98 446.34632 446.34632 114000 -36385.206 -36385.206 -36712.022 -36712.022 316.0846 316.0846 160975.22 160975.22 130.71891 130.71891 Loop time of 49.6405 on 1 procs for 1000 steps with 8000 atoms Performance: 1.741 ns/day, 13.789 hours/ns, 20.145 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.008 | 49.008 | 49.008 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 0.20 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.4904 | 0.4904 | 0.4904 | 0.0 | 0.99 Other | | 0.04093 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272656 ave 272656 max 272656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272656 Ave neighs/atom = 34.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.362816740663, Press = -0.071881959550338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -36385.206 -36385.206 -36712.022 -36712.022 316.0846 316.0846 160975.22 160975.22 130.71891 130.71891 115000 -36392.678 -36392.678 -36715.722 -36715.722 312.43646 312.43646 160999.53 160999.53 -104.76933 -104.76933 Loop time of 52.7609 on 1 procs for 1000 steps with 8000 atoms Performance: 1.638 ns/day, 14.656 hours/ns, 18.953 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.197 | 52.197 | 52.197 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081312 | 0.081312 | 0.081312 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42239 | 0.42239 | 0.42239 | 0.0 | 0.80 Other | | 0.06028 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272662 ave 272662 max 272662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272662 Ave neighs/atom = 34.0827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.373995634015, Press = -0.110245770378756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -36392.678 -36392.678 -36715.722 -36715.722 312.43646 312.43646 160999.53 160999.53 -104.76933 -104.76933 116000 -36386.311 -36386.311 -36712.312 -36712.312 315.29571 315.29571 161007.69 161007.69 -100.99613 -100.99613 Loop time of 54.2893 on 1 procs for 1000 steps with 8000 atoms Performance: 1.591 ns/day, 15.080 hours/ns, 18.420 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.548 | 53.548 | 53.548 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14074 | 0.14074 | 0.14074 | 0.0 | 0.26 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.56026 | 0.56026 | 0.56026 | 0.0 | 1.03 Other | | 0.04029 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272648 ave 272648 max 272648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272648 Ave neighs/atom = 34.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.371887008704, Press = -0.155674544513888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -36386.311 -36386.311 -36712.312 -36712.312 315.29571 315.29571 161007.69 161007.69 -100.99613 -100.99613 117000 -36386.057 -36386.057 -36709.984 -36709.984 313.28981 313.28981 160998.45 160998.45 -28.601135 -28.601135 Loop time of 54.7162 on 1 procs for 1000 steps with 8000 atoms Performance: 1.579 ns/day, 15.199 hours/ns, 18.276 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.962 | 53.962 | 53.962 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.53257 | 0.53257 | 0.53257 | 0.0 | 0.97 Other | | 0.06116 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272690 ave 272690 max 272690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272690 Ave neighs/atom = 34.0862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.366845751609, Press = -0.164668980412096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -36386.057 -36386.057 -36709.984 -36709.984 313.28981 313.28981 160998.45 160998.45 -28.601135 -28.601135 118000 -36390.106 -36390.106 -36713.353 -36713.353 312.63329 312.63329 160976.6 160976.6 76.556597 76.556597 Loop time of 49.7385 on 1 procs for 1000 steps with 8000 atoms Performance: 1.737 ns/day, 13.816 hours/ns, 20.105 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.045 | 49.045 | 49.045 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081897 | 0.081897 | 0.081897 | 0.0 | 0.16 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.53019 | 0.53019 | 0.53019 | 0.0 | 1.07 Other | | 0.0813 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272702 ave 272702 max 272702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272702 Ave neighs/atom = 34.0877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.365841049715, Press = -0.160989509435302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -36390.106 -36390.106 -36713.353 -36713.353 312.63329 312.63329 160976.6 160976.6 76.556597 76.556597 119000 -36393.919 -36393.919 -36716.688 -36716.688 312.17031 312.17031 160954.5 160954.5 186.73292 186.73292 Loop time of 48.1106 on 1 procs for 1000 steps with 8000 atoms Performance: 1.796 ns/day, 13.364 hours/ns, 20.785 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.5 | 47.5 | 47.5 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.43776 | 0.43776 | 0.43776 | 0.0 | 0.91 Other | | 0.06164 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272728 ave 272728 max 272728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272728 Ave neighs/atom = 34.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.360874835236, Press = -0.127258896427514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -36393.919 -36393.919 -36716.688 -36716.688 312.17031 312.17031 160954.5 160954.5 186.73292 186.73292 120000 -36386.218 -36386.218 -36707.937 -36707.937 311.15461 311.15461 160986.49 160986.49 52.361603 52.361603 Loop time of 48.0398 on 1 procs for 1000 steps with 8000 atoms Performance: 1.799 ns/day, 13.344 hours/ns, 20.816 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.503 | 47.503 | 47.503 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060692 | 0.060692 | 0.060692 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.41522 | 0.41522 | 0.41522 | 0.0 | 0.86 Other | | 0.06084 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272596 ave 272596 max 272596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272596 Ave neighs/atom = 34.0745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.359922534861, Press = -0.0876688457461502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -36386.218 -36386.218 -36707.937 -36707.937 311.15461 311.15461 160986.49 160986.49 52.361603 52.361603 121000 -36388.041 -36388.041 -36714.613 -36714.613 315.84799 315.84799 161045.63 161045.63 -380.0349 -380.0349 Loop time of 46.2253 on 1 procs for 1000 steps with 8000 atoms Performance: 1.869 ns/day, 12.840 hours/ns, 21.633 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.586 | 45.586 | 45.586 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061858 | 0.061858 | 0.061858 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.53578 | 0.53578 | 0.53578 | 0.0 | 1.16 Other | | 0.04209 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272750 ave 272750 max 272750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272750 Ave neighs/atom = 34.0938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.352038814071, Press = -0.0885951218356349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -36388.041 -36388.041 -36714.613 -36714.613 315.84799 315.84799 161045.63 161045.63 -380.0349 -380.0349 122000 -36383.24 -36383.24 -36709.637 -36709.637 315.67909 315.67909 161108.67 161108.67 -741.13017 -741.13017 Loop time of 48.1079 on 1 procs for 1000 steps with 8000 atoms Performance: 1.796 ns/day, 13.363 hours/ns, 20.787 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.514 | 47.514 | 47.514 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.43213 | 0.43213 | 0.43213 | 0.0 | 0.90 Other | | 0.04043 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272702 ave 272702 max 272702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272702 Ave neighs/atom = 34.0877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.352014441741, Press = -0.228392895144284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -36383.24 -36383.24 -36709.637 -36709.637 315.67909 315.67909 161108.67 161108.67 -741.13017 -741.13017 123000 -36392.279 -36392.279 -36714.915 -36714.915 312.04213 312.04213 161007.78 161007.78 -150.71047 -150.71047 Loop time of 48.4386 on 1 procs for 1000 steps with 8000 atoms Performance: 1.784 ns/day, 13.455 hours/ns, 20.645 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.775 | 47.775 | 47.775 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097518 | 0.097518 | 0.097518 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.50464 | 0.50464 | 0.50464 | 0.0 | 1.04 Other | | 0.06192 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272682 ave 272682 max 272682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272682 Ave neighs/atom = 34.0853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.358062191807, Press = -0.369865579500284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -36392.279 -36392.279 -36714.915 -36714.915 312.04213 312.04213 161007.78 161007.78 -150.71047 -150.71047 124000 -36385.202 -36385.202 -36710.601 -36710.601 314.71376 314.71376 160892.47 160892.47 683.68942 683.68942 Loop time of 45.2925 on 1 procs for 1000 steps with 8000 atoms Performance: 1.908 ns/day, 12.581 hours/ns, 22.079 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.744 | 44.744 | 44.744 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063606 | 0.063606 | 0.063606 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.44264 | 0.44264 | 0.44264 | 0.0 | 0.98 Other | | 0.04242 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272628 ave 272628 max 272628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272628 Ave neighs/atom = 34.0785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.369061325958, Press = -0.249431580621394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -36385.202 -36385.202 -36710.601 -36710.601 314.71376 314.71376 160892.47 160892.47 683.68942 683.68942 125000 -36388.066 -36388.066 -36717.753 -36717.753 318.86124 318.86124 160943.13 160943.13 309.37943 309.37943 Loop time of 47.7002 on 1 procs for 1000 steps with 8000 atoms Performance: 1.811 ns/day, 13.250 hours/ns, 20.964 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.116 | 47.116 | 47.116 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092721 | 0.092721 | 0.092721 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.4289 | 0.4289 | 0.4289 | 0.0 | 0.90 Other | | 0.06269 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272730 ave 272730 max 272730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272730 Ave neighs/atom = 34.0913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.368932578274, Press = -0.111603157458059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -36388.066 -36388.066 -36717.753 -36717.753 318.86124 318.86124 160943.13 160943.13 309.37943 309.37943 126000 -36387.135 -36387.135 -36712.895 -36712.895 315.06317 315.06317 160990.38 160990.38 -4.3444458 -4.3444458 Loop time of 51.8753 on 1 procs for 1000 steps with 8000 atoms Performance: 1.666 ns/day, 14.410 hours/ns, 19.277 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.163 | 51.163 | 51.163 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.50716 | 0.50716 | 0.50716 | 0.0 | 0.98 Other | | 0.0617 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272590 ave 272590 max 272590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272590 Ave neighs/atom = 34.0737 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.378900192542, Press = -0.104668200327953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -36387.135 -36387.135 -36712.895 -36712.895 315.06317 315.06317 160990.38 160990.38 -4.3444458 -4.3444458 127000 -36393.703 -36393.703 -36715.255 -36715.255 310.99323 310.99323 161016.58 161016.58 -220.42272 -220.42272 Loop time of 47.5431 on 1 procs for 1000 steps with 8000 atoms Performance: 1.817 ns/day, 13.206 hours/ns, 21.034 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.93 | 46.93 | 46.93 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1226 | 0.1226 | 0.1226 | 0.0 | 0.26 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.44761 | 0.44761 | 0.44761 | 0.0 | 0.94 Other | | 0.04241 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272730 ave 272730 max 272730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272730 Ave neighs/atom = 34.0913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.374497077396, Press = -0.127787137332815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -36393.703 -36393.703 -36715.255 -36715.255 310.99323 310.99323 161016.58 161016.58 -220.42272 -220.42272 128000 -36388.821 -36388.821 -36715.497 -36715.497 315.9488 315.9488 161042.99 161042.99 -371.47166 -371.47166 Loop time of 48.4411 on 1 procs for 1000 steps with 8000 atoms Performance: 1.784 ns/day, 13.456 hours/ns, 20.644 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.937 | 47.937 | 47.937 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08291 | 0.08291 | 0.08291 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37833 | 0.37833 | 0.37833 | 0.0 | 0.78 Other | | 0.04287 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272624 ave 272624 max 272624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272624 Ave neighs/atom = 34.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.37147102118, Press = -0.213031559482194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -36388.821 -36388.821 -36715.497 -36715.497 315.9488 315.9488 161042.99 161042.99 -371.47166 -371.47166 129000 -36394.174 -36394.174 -36714.548 -36714.548 309.85386 309.85386 160975.17 160975.17 55.976726 55.976726 Loop time of 48.2784 on 1 procs for 1000 steps with 8000 atoms Performance: 1.790 ns/day, 13.411 hours/ns, 20.713 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.614 | 47.614 | 47.614 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082732 | 0.082732 | 0.082732 | 0.0 | 0.17 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.4997 | 0.4997 | 0.4997 | 0.0 | 1.04 Other | | 0.08219 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272660 ave 272660 max 272660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272660 Ave neighs/atom = 34.0825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.356871195593, Press = -0.305729498346888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -36394.174 -36394.174 -36714.548 -36714.548 309.85386 309.85386 160975.17 160975.17 55.976726 55.976726 130000 -36387.912 -36387.912 -36711.497 -36711.497 312.95942 312.95942 160874.1 160874.1 773.32724 773.32724 Loop time of 46.784 on 1 procs for 1000 steps with 8000 atoms Performance: 1.847 ns/day, 12.996 hours/ns, 21.375 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.217 | 46.217 | 46.217 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083014 | 0.083014 | 0.083014 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44129 | 0.44129 | 0.44129 | 0.0 | 0.94 Other | | 0.04231 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272692 ave 272692 max 272692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272692 Ave neighs/atom = 34.0865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.351415875976, Press = -0.209431411323375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -36387.912 -36387.912 -36711.497 -36711.497 312.95942 312.95942 160874.1 160874.1 773.32724 773.32724 131000 -36383 -36383 -36713.491 -36713.491 319.6386 319.6386 160899.34 160899.34 640.9014 640.9014 Loop time of 50.2656 on 1 procs for 1000 steps with 8000 atoms Performance: 1.719 ns/day, 13.963 hours/ns, 19.894 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.649 | 49.649 | 49.649 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081147 | 0.081147 | 0.081147 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.49418 | 0.49418 | 0.49418 | 0.0 | 0.98 Other | | 0.04107 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272690 ave 272690 max 272690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272690 Ave neighs/atom = 34.0862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 160989.870843039 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0